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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (14) Show 14 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:48:59 UTC

HMDB ID

HMDB0000037

Secondary Accession Numbers

HMDB00037

Metabolite Identification

Common Name

Aldosterone

Description

Aldosterone is a steroid hormone produced by the adrenal cortex in the adrenal gland to regulate sodium and potassium balance in the blood. Specifically, it regulates electrolyte and water balance by increasing the renal retention of sodium and the excretion of potassium. It is synthesized from cholesterol by aldosterone synthase, which is absent in other sections of the adrenal gland. It is the sole endogenous member of the class of mineralocorticoids. Aldosterone increases the permeability of the apical (luminal) membrane of the kidney's collecting ducts to potassium and sodium and activates their basolateral Na+/K+ pumps, stimulating ATP hydrolysis, reabsorbing sodium (Na+) ions and water into the blood, and excreting potassium (K+) ions into the urine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303182019222D          

 29 32  0  0  0  0            999 V2000
10001.434410000.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.721010001.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010000.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2980 9999.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1608 9997.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0097 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9999.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4344 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9999.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2957 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2957 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9997.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721710000.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.007210000.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5863 9999.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5863 9997.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.436210000.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4362 9999.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2208 9999.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7057 9999.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.223210001.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.220910000.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.509810001.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.938810001.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.652110001.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19  5  2  0  0  0  0
 16  9  1  0  0  0  0
  9  6  1  6  0  0  0
 14  7  1  1  0  0  0
 20 11  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 10  1  0  0  0  0
 10  4  1  1  0  0  0
 26 25  1  1  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 25 28  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 22  8  1  6  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END

HMDB0000037
     RDKit          3D
Aldosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -1.2612   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.3284    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9273   -0.7041    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.6214    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.7815    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.2591    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5757    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0829    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.9152   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0966   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.0286   -1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9514   -0.2525    0.3471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -1.3587    1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2270   -2.5656    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.8443    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5147   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0476   -1.7390   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.7898   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.2837    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696   -0.4641    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.6350    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.2437    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.5852    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.8079   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.8867   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.5146   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817   -1.5057   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.1827   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.7799   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.0027    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.7634    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.9760    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.2378    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    2.5996    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    2.6737   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.5005   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.7867   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.6444   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.8738   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6832    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.5038    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.5782   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.0066    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.7242    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -2.6957   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.1809    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1428    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.2501   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.1812    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.1788   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.8345   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.3250   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.9633   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.3848   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  1
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  1
M  END


  Mrv1652303182019222D          

 29 32  0  0  0  0            999 V2000
10001.434410000.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.721010001.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010000.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2980 9999.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1608 9997.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0097 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9999.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4344 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9999.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2957 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2957 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9997.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721710000.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.007210000.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5863 9999.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5863 9997.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.436210000.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4362 9999.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2208 9999.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7057 9999.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.223210001.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.220910000.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.509810001.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.938810001.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.652110001.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19  5  2  0  0  0  0
 16  9  1  0  0  0  0
  9  6  1  6  0  0  0
 14  7  1  1  0  0  0
 20 11  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 10  1  0  0  0  0
 10  4  1  1  0  0  0
 26 25  1  1  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 25 28  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 22  8  1  6  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000037

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82254937338408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.0556679043333337

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.908897015931615

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819593245483667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8521769120155946

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.79179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000037
     RDKit          3D
Aldosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -1.2612   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.3284    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9273   -0.7041    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.6214    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.7815    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.2591    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5757    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0829    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.9152   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0966   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.0286   -1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9514   -0.2525    0.3471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -1.3587    1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2270   -2.5656    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.8443    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5147   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0476   -1.7390   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.7898   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.2837    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696   -0.4641    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.6350    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.2437    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.5852    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.8079   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.8867   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.5146   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817   -1.5057   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.1827   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.7799   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.0027    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.7634    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.9760    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.2378    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    2.5996    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    2.6737   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.5005   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.7867   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.6444   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.8738   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6832    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.5038    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.5782   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.0066    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.7242    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -2.6957   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.1809    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1428    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.2501   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.1812    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.1788   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.8345   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.3250   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.9633   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.3848   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  1
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  1
M  END

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  C   UNK     0    8669.3448668.449   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8668.0138669.223   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8665.3538667.683   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8665.3568666.125   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8661.3678662.265   0.000  0.00  0.00           O+0
HETATM    6  H   UNK     0    8666.6858663.823   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8668.0138666.125   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8669.3448663.823   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8666.6868665.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3528664.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.3528663.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.6868662.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.0198663.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.0198664.585   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.0148667.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.6808666.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8664.0288665.352   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.6948664.582   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.6948663.041   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.0288662.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8669.3488666.908   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8669.3488665.368   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8670.8128664.892   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8671.7178666.138   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.8178668.924   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.8128667.384   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8669.4858669.698   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8672.1528669.690   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8673.4848668.916   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1                                                            
CONECT    3   16                                                            
CONECT    4   10                                                            
CONECT    5   19                                                            
CONECT    6    9                                                            
CONECT    7   14                                                            
CONECT    8   22                                                            
CONECT    9   14   16    6   10                                             
CONECT   10    9   11   17    4                                             
CONECT   11   12   20   10                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13    7   22                                             
CONECT   15   16   21                                                       
CONECT   16   15    3    9                                                  
CONECT   17   18   10                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20    5                                                  
CONECT   20   19   11                                                       
CONECT   21   22   26   15    1                                             
CONECT   22   21   23    8   14                                             
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   26   28   27                                                  
CONECT   26   25   21   24                                                  
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0000037
HETATM    1  C1  UNL     1      -3.025  -1.261  -0.656  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.435  -0.328   0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.927  -0.704   1.721  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.460  -0.621   1.755  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.837   0.781   1.513  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.851   1.259   2.056  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.981   1.576   0.621  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.896   1.083   0.090  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.057   1.915  -0.789  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.202   1.097  -1.718  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.392   0.029  -1.053  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.951  -0.253   0.347  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.211  -1.359   1.000  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.227  -2.566   0.367  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.214  -0.844   1.258  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.844  -0.515  -0.071  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.048  -1.739  -0.850  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.242  -1.790  -2.055  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.101   0.284   0.032  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.270  -0.464   0.476  1.00  0.00           C  
HETATM   21  O4  UNL     1       4.201  -1.635   0.734  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.572   0.244   0.611  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.471   1.585   0.273  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.241   0.808  -1.399  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.815   0.887  -1.951  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.986   0.515  -0.803  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.382  -1.506  -1.510  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.401  -2.183  -0.133  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.959  -0.780  -1.061  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.552   0.003   2.492  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.690  -1.763   1.951  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.765  -0.976   2.760  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.854  -1.238   0.942  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.316   2.600   0.436  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.470   2.674  -0.230  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.751   2.501  -1.429  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.572   1.787  -2.320  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.920   0.644  -2.466  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.451  -0.874  -1.689  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.685   0.683   0.931  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.642  -1.504   2.019  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.450  -2.578  -0.574  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.165   0.007   1.945  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.766  -1.724   1.678  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.029  -2.696  -0.338  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.880   1.181   0.677  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.001   0.143   1.626  1.00  0.00           H  
HETATM   48  H22 UNL     1       6.305  -0.250  -0.084  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.403   2.181   1.065  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.890   0.179  -2.011  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.668   1.835  -1.333  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.688   0.325  -2.875  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.595   1.963  -2.215  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.917   1.385  -0.103  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    6    7
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   26   39
CONECT   12   13   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   19   26
CONECT   17   18   18   45
CONECT   19   20   24   46
CONECT   20   21   21   22
CONECT   22   23   47   48
CONECT   23   49
CONECT   24   25   50   51
CONECT   25   26   52   53
CONECT   26   54
END

HMDB0000037
     RDKit          3D
Aldosterone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.0254   -1.2612   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -0.3284    0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9273   -0.7041    1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -0.6214    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369    0.7815    1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    1.2591    2.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810    1.5757    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.0829    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    1.9152   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.0966   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    0.0286   -1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9514   -0.2525    0.3471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2111   -1.3587    1.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2270   -2.5656    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145   -0.8443    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5147   -0.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0476   -1.7390   -0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -1.7898   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    0.2837    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2696   -0.4641    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.6350    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    0.2437    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.5852    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    0.8079   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.8867   -1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.5146   -0.8032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3817   -1.5057   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -2.1827   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.7799   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    0.0027    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.7634    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7654   -0.9760    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -1.2378    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    2.5996    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    2.6737   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.5005   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.7867   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    0.6444   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.8738   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    0.6832    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425   -1.5038    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -2.5782   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.0066    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.7242    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294   -2.6957   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.1809    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011    0.1428    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -0.2501   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    2.1812    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904    0.1788   -2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.8345   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.3250   -2.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.9633   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    1.3848   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  1
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 19 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Aldosterone	ChEBI
(11beta)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al	ChEBI
11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al	ChEBI
(11b)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al	Generator
(11Β)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al	Generator
11b,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al	Generator
11Β,21-dihydroxy-3,20-dioxo-4-pregnen-18-al	Generator
Aldosterone, (+-)-isomer	HMDB
Aldosterone, (11 beta,17 alpha)-isomer	HMDB
11beta,21-Dihydroxy-3,20-diketo-4-pregnen-18-al	HMDB
11beta,21-Dihydroxy-3,20-diketopregn-4-ene-18-al	HMDB
11beta,21-Dihydroxypregn-4-ene-3,18,20-trione	HMDB
11Β,21-dihydroxy-3,20-diketo-4-pregnen-18-al	HMDB
11Β,21-dihydroxy-3,20-diketopregn-4-ene-18-al	HMDB
11Β,21-dihydroxypregn-4-ene-3,18,20-trione	HMDB
18-Formyl-11beta,21-dihydroxy-4-pregnene-3,20-dione	HMDB
18-Formyl-11β,21-dihydroxy-4-pregnene-3,20-dione	HMDB
18-Oxocorticosterone	HMDB
Aldosterone	HMDB

Chemical Formula

C₂₁H₂₈O₅

Average Molecular Weight

360.444

Monoisotopic Molecular Weight

360.193674006

IUPAC Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

Traditional Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

CAS Registry Number

52-39-1

SMILES

[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O

InChI Identifier

InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

InChI Key

PQSUYGKTWSAVDQ-ZVIOFETBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
18-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Cyclic ketone
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:27584 )
11beta-hydroxy steroid (CHEBI:27584 )
20-oxo steroid (CHEBI:27584 )
mineralocorticoid (CHEBI:27584 )
21-hydroxy steroid (CHEBI:27584 )
C21-steroid hormone (CHEBI:27584 )
18-oxo steroid (CHEBI:27584 )
Pregnane and derivatives [Fig] (C01780 )
Mineralocorticoids (C01780 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030026 )

Ontology

Physiological effect

Health effect

Circulatory system disorder

Cardiac disorder

Heart failure (HMDB: HMDB0000037)

Adipose tissue (HMDB: HMDB0000037)
Adipose tissue (HMDB: HMDB0000037)

Muscle tissue

Skeletal muscle (HMDB: HMDB0000037)
Skeletal muscle (HMDB: HMDB0000037)

Nervous tissue

Hepatic tissue (HMDB: HMDB0000037)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15901525)
Saliva (PMID: 6748658)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0000037)

Cell

Fibroblast

Fibroblast (HMDB: HMDB0000037)

Hematocyte

Platelet (HMDB: HMDB0000037)

Tissue substructure

Muscle (HMDB: HMDB0000037)

Cardiovascular system (HMDB: HMDB0000037)

Urine (PMID: 3841304)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000037)

Source

Exogenous

Exogenous (HMDB: HMDB0000037)

Food

Food (HMDB: HMDB0000037)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0000037)

Animal

Animal (HMDB: HMDB0000037)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Lysinuric Protein Intolerance (HMDB: HMDB0000037)
Glucose Transporter Defect (SGLT2) (PathBank: SMP0000184)
Blue Diaper Syndrome (PathBank: SMP0120647)
Apparent Mineralocorticoid Excess Syndrome (PathBank: SMP0120649)
3-beta-Hydroxysteroid Dehydrogenase Deficiency (PathBank: SMP0120650)
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia Due to 17 alpha-Hydroxylase Deficiency (PathBank: SMP0120672)
11-beta-Hydroxylase Deficiency (CYP11B1) (PathBank: SMP0120858)
Corticosterone Methyl Oxidase I Deficiency (CMO I) (PathBank: SMP0120860)
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH (PathBank: SMP0120470)
Iminoglycinuria (PathBank: SMP0120547)
21-Hydroxylase Deficiency (CYP21) (PathBank: SMP0120640)
17-alpha-Hydroxylase Deficiency (CYP17) (PathBank: SMP0120849)
Hartnup Disorder (PathBank: SMP0120546)
Lysinuric Protein Intolerance (PathBank: SMP0120548)
Cystinuria (PathBank: SMP0120655)
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia Due to 21-Hydroxylase Deficiency (PathBank: SMP0120450)
Corticosterone Methyl Oxidase II Deficiency (CMO II) (PathBank: SMP0120642)

Drug action pathway

Amiloride Action Pathway (HMDB: HMDB0000037)
Benazepril Action Pathway (PathBank: SMP0000145)
Captopril Action Pathway (PathBank: SMP0000146)
Cilazapril Action Pathway (PathBank: SMP0000147)
Enalapril Action Pathway (PathBank: SMP0000148)
Fosinopril Action Pathway (PathBank: SMP0000149)
Lisinopril Action Pathway (PathBank: SMP0000150)
Moexipril Action Pathway (PathBank: SMP0000151)
Perindopril Action Pathway (PathBank: SMP0000152)
Quinapril Action Pathway (PathBank: SMP0000153)
Ramipril Action Pathway (PathBank: SMP0000154)
Rescinnamine Action Pathway (PathBank: SMP0000155)
Spirapril Action Pathway (PathBank: SMP0000156)
Trandolapril Action Pathway (PathBank: SMP0000157)
Candesartan Action Pathway (PathBank: SMP0000158)
Eprosartan Action Pathway (PathBank: SMP0000159)
Forasartan Action Pathway (PathBank: SMP0000160)
Irbesartan Action Pathway (PathBank: SMP0000161)
Losartan Action Pathway (PathBank: SMP0000162)
Olmesartan Action Pathway (PathBank: SMP0000163)
Telmisartan Action Pathway (PathBank: SMP0000164)
Valsartan Action Pathway (PathBank: SMP0000165)
Chlorothiazide Action Pathway (PathBank: SMP0000078)
Polythiazide Action Pathway (PathBank: SMP0000080)
Methyclothiazide Action Pathway (PathBank: SMP0000081)
Bumetanide Action Pathway (PathBank: SMP0000088)
Bendroflumethiazide Action Pathway (PathBank: SMP0000090)
Quinethazone Action Pathway (PathBank: SMP0000091)
Ethacrynic Acid Action Pathway (PathBank: SMP0000097)
Hydrochlorothiazide Action Pathway (PathBank: SMP0000100)
Cyclothiazide Action Pathway (PathBank: SMP0000103)
Metolazone Action Pathway (PathBank: SMP0000105)
Hydroflumethiazide Action Pathway (PathBank: SMP0000108)
Indapamide Action Pathway (PathBank: SMP0000110)
Furosemide Action Pathway (PathBank: SMP0000115)
Torsemide Action Pathway (PathBank: SMP0000118)
Trichlormethiazide Action Pathway (PathBank: SMP0000121)
Chlorthalidone Action Pathway (PathBank: SMP0000122)
Triamterene Action Pathway (PathBank: SMP0000132)
Amiloride Action Pathway (PathBank: SMP0000133)
Spironolactone Action Pathway (PathBank: SMP0000134)
Eplerenone Action Pathway (PathBank: SMP0000135)
Temocapril Action Pathway (PathBank: SMP0000733)

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000037)
Steroidogenesis (PathBank: SMP0063672)

Physiological pathway

Angiotensin Metabolism (PathBank: SMP0119396)
Angiotensin Metabolism (HMDB: HMDB0000037)
Kidney Function (PathBank: SMP0119376)
Kidney Function - Collecting Duct (PathBank: SMP0121011)
Kidney Function - Distal Convoluted Tubule (PathBank: SMP0121012)
Aldosterone from Steroidogenesis (PathBank: SMP0121126)

Lysinuric protein intolerance (LPI) (PathBank: SMP0120867)
Lysinuric protein intolerance (LPI) (HMDB: HMDB0000037)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000037)

Cellular process

Cell signaling (HMDB: HMDB0000037)

Biochemical process

Lipid transport (HMDB: HMDB0000037)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.051 mg/mL at 37 °C	Not Available
LogP	1.08	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	181.089	30932474
[M+H]+	MetCCS_train_pos	187.657	30932474
[M-H]-	Not Available	184.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000175
[M+H]+	Not Available	192.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000175

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	1.54	ALOGPS
logP	1.06	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.79 m³·mol⁻¹	ChemAxon
Polarizability	38.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	220.033	30932474
DeepCCS	[M+Na]+	194.252	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	191.5	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aldosterone	[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O	3586.3	Standard polar	33892256
Aldosterone	[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O	3008.4	Standard non polar	33892256
Aldosterone	[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O	3455.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aldosterone,1TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3323.3	Semi standard non polar	33892256
Aldosterone,1TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3274.4	Semi standard non polar	33892256
Aldosterone,1TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3325.9	Semi standard non polar	33892256
Aldosterone,1TMS,isomer #4	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3268.7	Semi standard non polar	33892256
Aldosterone,1TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3262.2	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3249.5	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3315.5	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3227.5	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #4	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3311.0	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3212.7	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3165.5	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #7	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3168.5	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #8	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3249.5	Semi standard non polar	33892256
Aldosterone,2TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3168.3	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3221.4	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3228.2	Standard non polar	33892256
Aldosterone,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3766.4	Standard polar	33892256
Aldosterone,3TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3150.3	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3273.7	Standard non polar	33892256
Aldosterone,3TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3772.8	Standard polar	33892256
Aldosterone,3TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3248.1	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3169.3	Standard non polar	33892256
Aldosterone,3TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3786.0	Standard polar	33892256
Aldosterone,3TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3221.0	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3355.2	Standard non polar	33892256
Aldosterone,3TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3801.0	Standard polar	33892256
Aldosterone,3TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3198.9	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3324.2	Standard non polar	33892256
Aldosterone,3TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3817.7	Standard polar	33892256
Aldosterone,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3113.4	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3255.7	Standard non polar	33892256
Aldosterone,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3809.3	Standard polar	33892256
Aldosterone,3TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3061.4	Semi standard non polar	33892256
Aldosterone,3TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3209.2	Standard non polar	33892256
Aldosterone,3TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3839.5	Standard polar	33892256
Aldosterone,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3113.5	Semi standard non polar	33892256
Aldosterone,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3340.5	Standard non polar	33892256
Aldosterone,4TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3662.8	Standard polar	33892256
Aldosterone,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3144.6	Semi standard non polar	33892256
Aldosterone,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3281.7	Standard non polar	33892256
Aldosterone,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3719.6	Standard polar	33892256
Aldosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3625.0	Semi standard non polar	33892256
Aldosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3520.8	Semi standard non polar	33892256
Aldosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3607.9	Semi standard non polar	33892256
Aldosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3505.9	Semi standard non polar	33892256
Aldosterone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3511.8	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3771.3	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3856.6	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3801.0	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3734.7	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3728.3	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3638.5	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	3614.4	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3745.0	Semi standard non polar	33892256
Aldosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3637.0	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3925.9	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3907.7	Standard non polar	33892256
Aldosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3978.6	Standard polar	33892256
Aldosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3921.8	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3826.7	Standard non polar	33892256
Aldosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3996.6	Standard polar	33892256
Aldosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3831.9	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3834.9	Standard non polar	33892256
Aldosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3982.5	Standard polar	33892256
Aldosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3942.5	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3910.7	Standard non polar	33892256
Aldosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	4028.6	Standard polar	33892256
Aldosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3879.0	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	3841.3	Standard non polar	33892256
Aldosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C=O	4059.8	Standard polar	33892256
Aldosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3795.0	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3798.3	Standard non polar	33892256
Aldosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4036.5	Standard polar	33892256
Aldosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3743.2	Semi standard non polar	33892256
Aldosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3743.2	Standard non polar	33892256
Aldosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C=O)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4060.3	Standard polar	33892256
Aldosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3953.6	Semi standard non polar	33892256
Aldosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	4020.6	Standard non polar	33892256
Aldosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3884.6	Standard polar	33892256
Aldosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3971.8	Semi standard non polar	33892256
Aldosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3949.4	Standard non polar	33892256
Aldosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12C=O	3924.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Aldosterone EI-B (Non-derivatized)	splash10-06si-0694000000-60e1d35ad11d153b5152	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aldosterone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone LC-ESI-qTof , Positive-QTOF	splash10-0596-2961000000-38453356e63a34116d1e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone , positive-QTOF	splash10-0596-2961000000-38453356e63a34116d1e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 20V, Positive-QTOF	splash10-00te-0795000000-8d98d67da0a192149a61	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 50V, Positive-QTOF	splash10-00dj-0930000000-9939fdefed4cc5aa1223	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 40V, Positive-QTOF	splash10-00dj-0940000000-75f24824d5d69e3323b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 50V, Positive-QTOF	splash10-00dj-0930000000-f7fdb389785258ecb726	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 20V, Positive-QTOF	splash10-00te-0795000000-21a3474f31fec88ef12b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 10V, Positive-QTOF	splash10-01ox-0019000000-cd366dadcc06e9631cd2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 30V, Positive-QTOF	splash10-00dj-0960000000-b9db4295ff8d4a972819	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aldosterone 40V, Positive-QTOF	splash10-00dj-0940000000-f4e29f9da2ae7127e9e5	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 10V, Positive-QTOF	splash10-01ox-0019000000-2c34b91dc8d5030ac25b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 20V, Positive-QTOF	splash10-01tc-0219000000-9e4b8f664dbb988d46f0	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 40V, Positive-QTOF	splash10-0540-4594000000-185caf2f40c5027fdb0a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 10V, Negative-QTOF	splash10-0a4i-0009000000-ba327369eee699ad5a21	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 20V, Negative-QTOF	splash10-0a4l-1019000000-f6f3606b25ff21806842	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 40V, Negative-QTOF	splash10-0pbc-8096000000-deeb08e544bed8419dd5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 10V, Positive-QTOF	splash10-03di-0019000000-e1f2d66ea30a0f614786	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 20V, Positive-QTOF	splash10-00xr-0079000000-04e603b008124e8b4eed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 40V, Positive-QTOF	splash10-0a4i-3592000000-3c3bd43e2b935cce0195	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 10V, Negative-QTOF	splash10-0a4i-0019000000-a156d06f21ba3667752f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 20V, Negative-QTOF	splash10-0kmj-2095000000-57e9fe798f41239f2b23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aldosterone 40V, Negative-QTOF	splash10-05fs-1091000000-9060d8f84b530afda73b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, 100%_DMSO, experimental)	2020-02-10	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane
Mitochondria

Biospecimen Locations

Blood
Saliva
Urine

Tissue Locations

Adipose Tissue
Adrenal Cortex
Adrenal Gland
Adrenal Medulla
Fibroblasts
Intestine
Kidney
Lung
Neuron
Pancreas
Placenta
Platelet
Skeletal Muscle
Testis
Thyroid Gland

Pathways

Name	SMPDB/PathBank	KEGG
Steroidogenesis
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency		Not Available
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH		Not Available
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency		Not Available
17-alpha-hydroxylase deficiency (CYP17)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000139-0.00486 uM	Newborn (0-30 days old)	Female	Normal	18182448	details
Blood	Detected and Quantified	0.000026 (0.000008 - 0.000044) uM	Adult (>18 years old)	Both	Normal	Wu AHB. Tietz cli...	details
Blood	Detected and Quantified	0.00011 (0.000055 - 0.002) uM	Adult (>18 years old)	Both	Normal	15901525	details
Blood	Detected and Quantified	0.000194-0.00305 uM	Not Specified	Not Specified	Normal	18310267	details
Blood	Detected and Quantified	0.00005549-0.000361 uM	Adolescent (13-18 years old)	Not Specified	Normal	8142230	details
Blood	Detected and Quantified	0.000282 +/- 0.000037 uM	Elderly (>65 years old)	Both	Normal	11532681	details
Blood	Detected and Quantified	0.000263 +/- 0.000014 uM	Adult (>18 years old)	Both	Normal	11532681	details
Blood	Detected and Quantified	0.00042 +/- 0.00004 uM	Elderly (>65 years old)	Both	Normal	11532681	details
Blood	Detected and Quantified	0.000055 - 0.000500 uM	Adult (>18 years old)	Female	Normal	Molecular You	details
Blood	Detected and Quantified	<0.000444 uM	Not Specified	Not Specified	Normal	26069767	details
Blood	Detected and Quantified	0.000106-0.000869 uM	Infant (0-1 year old)	Not Specified	Normal	19861545	details
Blood	Detected and Quantified	0.00002774-0.000444 uM	Infant (0-1 year old)	Not Specified	Normal	19861545	details
Blood	Detected and Quantified	0.000139-0.00250 uM	Infant (0-1 year old)	Not Specified	Normal	27125267	details
Blood	Detected and Quantified	0.0000010-0.00000666 uM	Not Specified	Female	Normal	16477341	details
Blood	Detected and Quantified	0.000391-0.00309 uM	Newborn (0-30 days old)	Both	Normal	17998760	details
Blood	Detected and Quantified	<0.000860 uM	Not Specified	Not Specified	Normal	26537508	details
Saliva	Detected and Quantified	<1.00 uM	Adult (>18 years old)	Both	Normal	6748658	details
Urine	Detected and Quantified	0.01 (0.006-0.014) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Wu AHB. Tietz cli...	details
Urine	Detected and Quantified	0.000129-0.00203 umol/mmol creatinine	Newborn (0-30 days old)	Not Specified	Normal	Mayo Clinic	details
Urine	Detected and Quantified	0.000129-0.00407 umol/mmol creatinine	Infant (0-1 year old)	Not Specified	Normal	Mayo Clinic	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0416 uM	Newborn (0-30 days old)	Female	Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness	18310267	details
Blood	Detected and Quantified	0.0204-0.0735 uM	Children (1-13 years old)	Female	Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness	18310267	details
Blood	Detected and Quantified	0.0013 uM	Adolescent (13-18 years old)	Female	Renal tubular acidosis, proximal, with ocular abnormalities and mental retardation	8142230	details
Blood	Detected and Quantified	0.00041 +/- 0.00005 uM	Adult (>18 years old)	Both	Heart failure	11532681	details
Blood	Detected and Quantified	>0.00333 uM	Newborn (0-30 days old)	Female	Bartter Syndrome, Type 2, Antenatal	26069767	details
Blood	Detected and Quantified	0.000145-0.00499 uM	Infant (0-1 year old)	Both	Congenital chloride diarrhea	19861545	details
Blood	Detected and Quantified	0.0000777 uM	Infant (0-1 year old)	Female	Corticosterone methyloxidase I deficiency- CMO I	27125267	details
Blood	Detected and Quantified	0.000011 uM	Adolescent (13-18 years old)	Female	Adrenal hyperplasia, congenital, due to 17-alpha-hydroxylase deficiency	16477341	details
Blood	Detected and Quantified	<0.000069 uM	Adult (>18 years old)	Male	Glucocorticoid resistance	23076843	details
Blood	Detected and Quantified	<0.000069 uM	Infant (0-1 year old)	Female	Lipoid Adrenal Hyperplasia	9077535	details
Blood	Detected and Quantified	0.000454 uM	Infant (0-1 year old)	Not Specified	Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness	16583241	details
Blood	Detected and Quantified	>0.00415 uM	Newborn (0-30 days old)	Female	Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness	16583241	details
Blood	Detected and Quantified	0.000233 +/- 0.000040 uM	Adult (>18 years old)	Both	Heart failure	11532681	details
Blood	Detected and Quantified	0.00361 uM	Newborn (0-30 days old)	Female	Bartter Syndrome, Type 1, Antenatal	17998760	details
Blood	Detected and Quantified	0.00155 uM	Adult (>18 years old)	Male	Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness	26537508	details
Blood	Detected and Quantified	0.000128 uM	Newborn (0-30 days old)	Female	Adrenal insufficiency, congenital, with 46,XY sex reversal, partial or complete	18182448	details
Urine	Detected and Quantified	0.0000555 umol/mmol creatinine	Infant (0-1 year old)	Female	Lipoid Adrenal Hyperplasia	3841304	details

Associated Disorders and Diseases

Disease References

Heart failure
Ferreira A, Bettencourt P, Pestana M, Correia F, Serrao P, Martins L, Cerqueira-Gomes M, Soares-Da-Silva P: Heart failure, aging, and renal synthesis of dopamine. Am J Kidney Dis. 2001 Sep;38(3):502-9. [PubMed:11532681 ]
Congenital Adrenal Hyperplasia, due to 17-Hydroxylase-Deficiency
Wong SL, Shu SG, Tsai CR: Seventeen alpha-hydroxylase deficiency. J Formos Med Assoc. 2006 Feb;105(2):177-81. doi: 10.1016/S0929-6646(09)60342-9. [PubMed:16477341 ]
Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness
Zaffanello M, Taranta A, Palma A, Bettinelli A, Marseglia GL, Emma F: Type IV Bartter syndrome: report of two new cases. Pediatr Nephrol. 2006 Jun;21(6):766-70. doi: 10.1007/s00467-006-0090-x. Epub 2006 Apr 1. [PubMed:16583241 ] Heilberg IP, Totoli C, Calado JT: Adult presentation of Bartter syndrome type IV with erythrocytosis. Einstein (Sao Paulo). 2015 Oct-Dec;13(4):604-6. doi: 10.1590/S1679-45082015RC3013. Epub 2015 Oct 30. [PubMed:26537508 ]
Bartter Syndrome, Type 1, Antenatal
Adachi M, Asakura Y, Sato Y, Tajima T, Nakajima T, Yamamoto T, Fujieda K: Novel SLC12A1 (NKCC2) mutations in two families with Bartter syndrome type 1. Endocr J. 2007 Dec;54(6):1003-7. Epub 2007 Nov 12. [PubMed:17998760 ]
Adrenal insufficiency, congenital, with 46,XY sex reversal, partial or complete
Kim CJ, Lin L, Huang N, Quigley CA, AvRuskin TW, Achermann JC, Miller WL: Severe combined adrenal and gonadal deficiency caused by novel mutations in the cholesterol side chain cleavage enzyme, P450scc. J Clin Endocrinol Metab. 2008 Mar;93(3):696-702. doi: 10.1210/jc.2007-2330. Epub 2008 Jan 8. [PubMed:18182448 ]
Bartter Syndrome, Type 2, Antenatal
Chan WK, To KF, Tong JH, Law CW: Paradoxical hypertension and salt wasting in Type II Bartter syndrome. Clin Kidney J. 2012 Jun;5(3):217-20. doi: 10.1093/ckj/sfs026. Epub 2012 Mar 29. [PubMed:26069767 ]
Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness
Nozu K, Inagaki T, Fu XJ, Nozu Y, Kaito H, Kanda K, Sekine T, Igarashi T, Nakanishi K, Yoshikawa N, Iijima K, Matsuo M: Molecular analysis of digenic inheritance in Bartter syndrome with sensorineural deafness. J Med Genet. 2008 Mar;45(3):182-6. doi: 10.1136/jmg.2007.052944. [PubMed:18310267 ]
Renal tubular acidosis, proximal, with ocular abnormalities and mental retardation
Igarashi T, Ishii T, Watanabe K, Hayakawa H, Horio K, Sone Y, Ohga K: Persistent isolated proximal renal tubular acidosis--a systemic disease with a distinct clinical entity. Pediatr Nephrol. 1994 Feb;8(1):70-1. [PubMed:8142230 ]
Congenital chloride diarrhea
Choi M, Scholl UI, Ji W, Liu T, Tikhonova IR, Zumbo P, Nayir A, Bakkaloglu A, Ozen S, Sanjad S, Nelson-Williams C, Farhi A, Mane S, Lifton RP: Genetic diagnosis by whole exome capture and massively parallel DNA sequencing. Proc Natl Acad Sci U S A. 2009 Nov 10;106(45):19096-101. doi: 10.1073/pnas.0910672106. Epub 2009 Oct 27. [PubMed:19861545 ]
Corticosterone methyl oxidase I deficiency
Ustyol A, Atabek ME, Taylor N, Yeung MC, Chan AO: Corticosterone Methyl Oxidase Deficiency Type 1 with Normokalemia in an Infant. J Clin Res Pediatr Endocrinol. 2016 Sep 1;8(3):356-9. doi: 10.4274/jcrpe.2824. Epub 2016 Apr 29. [PubMed:27125267 ]
Glucocorticoid resistance
Donner KM, Hiltunen TP, Janne OA, Sane T, Kontula K: Generalized glucocorticoid resistance caused by a novel two-nucleotide deletion in the hormone-binding domain of the glucocorticoid receptor gene NR3C1. Eur J Endocrinol. 2012 Dec 10;168(1):K9-K18. doi: 10.1530/EJE-12-0532. Print 2013 Jan. [PubMed:23076843 ]
Lipoid Congenital Adrenal Hyperplasia
Fujieda K, Tajima T, Nakae J, Sageshima S, Tachibana K, Suwa S, Sugawara T, Strauss JF 3rd: Spontaneous puberty in 46,XX subjects with congenital lipoid adrenal hyperplasia. Ovarian steroidogenesis is spared to some extent despite inactivating mutations in the steroidogenic acute regulatory protein (StAR) gene. J Clin Invest. 1997 Mar 15;99(6):1265-71. doi: 10.1172/JCI119284. [PubMed:9077535 ] Hauffa BP, Miller WL, Grumbach MM, Conte FA, Kaplan SL: Congenital adrenal hyperplasia due to deficient cholesterol side-chain cleavage activity (20, 22-desmolase) in a patient treated for 18 years. Clin Endocrinol (Oxf). 1985 Nov;23(5):481-93. [PubMed:3841304 ]

Associated OMIM IDs

202110 (Congenital Adrenal Hyperplasia, due to 17-Hydroxylase-Deficiency)
602522 (Bartter Syndrome, Type 4A, Neonatal, with Sensorineural Deafness)
601678 (Bartter Syndrome, Type 1, Antenatal)
613743 (Adrenal insufficiency, congenital, with 46,XY sex reversal, partial or complete)
241200 (Bartter Syndrome, Type 2, Antenatal)
613090 (Bartter Syndrome, Type 4B, Neonatal, With Sensorineural Deafness)
604278 (Renal tubular acidosis, proximal, with ocular abnormalities and mental retardation)
214700 (Congenital chloride diarrhea)
203400 (Corticosterone methyl oxidase I deficiency)
615962 (Glucocorticoid resistance)
201710 (Lipoid Congenital Adrenal Hyperplasia)

External Links

DrugBank ID

DB04630

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021883

KNApSAcK ID

Not Available

Chemspider ID

5633

KEGG Compound ID

C01780

BioCyc ID

ALDOSTERONE

BiGG ID

Not Available

Wikipedia Link

Aldosterone

METLIN ID

Not Available

PubChem Compound

5839

PDB ID

Not Available

ChEBI ID

27584

Food Biomarker Ontology

Not Available

VMH ID

ALDSTRN

MarkerDB ID

MDB00000018

Good Scents ID

Not Available

References

Synthesis Reference

Bear, Brian R.; Parnes, Jason S.; Shea, Kenneth J. Progress toward the Total Synthesis of (+)-Aldosterone: Synthesis of the A-D Rings. Organic Letters (2003), 5(10), 1613-1616.

Material Safety Data Sheet (MSDS)

Not Available

General References

Funder JW: The nongenomic actions of aldosterone. Endocr Rev. 2005 May;26(3):313-21. Epub 2005 Apr 6. [PubMed:15814845 ]
Shima H, Kawanaka H, Yabumoto Y, Okamoto E, Ikoma F: A case of 17 alpha-hydroxylase deficiency with chromosomal karyotype 46,XY and high plasma aldosterone concentration. Int Urol Nephrol. 1991;23(6):611-8. [PubMed:1769794 ]
Rosendahl W, Konig M, Haack D, Vecsei P, Lewicka S: [Variability of corticosterone methyl oxidase (type II) deficiency. Presentation of three case reports]. Klin Padiatr. 1993 May-Jun;205(3):180-4. [PubMed:8350592 ]
Christ M, Zange J, Janson CP, Muller K, Kuklinski P, Schmidt BM, Tillmann HC, Gerzer R, Wehling M: Hypoxia modulates rapid effects of aldosterone on oxidative metabolism in human calf muscle. J Endocrinol Invest. 2001 Sep;24(8):587-97. [PubMed:11686541 ]
Lijnen P, Petrov V: Induction of cardiac fibrosis by aldosterone. J Mol Cell Cardiol. 2000 Jun;32(6):865-79. [PubMed:10888242 ]
du Cheyron D, Lesage A, Daubin C, Ramakers M, Charbonneau P: Hyperreninemic hypoaldosteronism: a possible etiological factor of septic shock-induced acute renal failure. Intensive Care Med. 2003 Oct;29(10):1703-9. Epub 2003 Aug 28. [PubMed:14551679 ]
Laskowska M, Leszczynska-Gorzelak B, Laskowska K, Oleszczuk J: Evaluation of the renin-angiotensin-aldosterone system in pregnancy complicated by preeclampsia with and without intrauterine growth retardation. Ann Univ Mariae Curie Sklodowska Med. 2004;59(2):451-6. [PubMed:16146128 ]
Few JD, Chaudry S, James VH: The direct determination of aldosterone in human saliva. J Steroid Biochem. 1984 Jul;21(1):87-92. [PubMed:6748658 ]
Cicoira M, Zanolla L, Franceschini L, Rossi A, Golia G, Zeni P, Caruso B, Zardini P: Relation of aldosterone "escape" despite angiotensin-converting enzyme inhibitor administration to impaired exercise capacity in chronic congestive heart failure secondary to ischemic or idiopathic dilated cardiomyopathy. Am J Cardiol. 2002 Feb 15;89(4):403-7. [PubMed:11835920 ]
Goodfriend TL, Kelley DE, Goodpaster BH, Winters SJ: Visceral obesity and insulin resistance are associated with plasma aldosterone levels in women. Obes Res. 1999 Jul;7(4):355-62. [PubMed:10440591 ]
Lewicka S, Vecsei P, Bige K, Fisher T, Winter J, Abdelhamid S, Heinrich U, Bokkenheuser VD: Urinary excretion of aldosterone metabolite Kelly-M1 in patients with adrenal dysfunction. J Steroid Biochem. 1988 Mar;29(3):333-9. [PubMed:3258645 ]
Heindl S, Holzschneider J, Hinz A, Sayk F, Fehm HL, Dodt C: Acute effects of aldosterone on the autonomic nervous system and the baroreflex function in healthy humans. J Neuroendocrinol. 2006 Feb;18(2):115-21. [PubMed:16420280 ]
Engeli S, Bohnke J, Gorzelniak K, Janke J, Schling P, Bader M, Luft FC, Sharma AM: Weight loss and the renin-angiotensin-aldosterone system. Hypertension. 2005 Mar;45(3):356-62. Epub 2005 Jan 3. [PubMed:15630041 ]
Velazquez H, Perazella MA, Wright FS, Ellison DH: Renal mechanism of trimethoprim-induced hyperkalemia. Ann Intern Med. 1993 Aug 15;119(4):296-301. [PubMed:8328738 ]
Touger L, Joseph M, Hasan KS: Hypertension in a patient with aldosterone deficiency. Endocr Pract. 2005 Mar-Apr;11(2):104-7. [PubMed:15901525 ]
Summa V, Camargo SM, Bauch C, Zecevic M, Verrey F: Isoform specificity of human Na(+), K(+)-ATPase localization and aldosterone regulation in mouse kidney cells. J Physiol. 2004 Mar 1;555(Pt 2):355-64. Epub 2003 Dec 23. [PubMed:14694143 ]
Fox CS, Larson MG, Hwang SJ, Leip EP, Rifai N, Levy D, Benjamin EJ, Murabito JM, Meigs JB, Vasan RS: Cross-sectional relations of serum aldosterone and urine sodium excretion to urinary albumin excretion in a community-based sample. Kidney Int. 2006 Jun;69(11):2064-9. [PubMed:16572107 ]
Badalian SS, Mikhailov AV: [Characteristics of the renin-aldosterone system of the fetoplacental complex in fetal erythroblastosis]. Akush Ginekol (Mosk). 1990 May;(5):55-8. [PubMed:2118736 ]
Tanemoto M, Abe T, Obara N, Abe M, Satoh F, Ito S: Successful treatment of severe hypertension with the combination of angiotensin converting enzyme inhibitor and angiotensin II receptor blocker. Hypertens Res. 2003 Oct;26(10):863-8. [PubMed:14621191 ]
Pitt B, Stier CT Jr, Rajagopalan S: Mineralocorticoid receptor blockade: new insights into the mechanism of action in patients with cardiovascular disease. J Renin Angiotensin Aldosterone Syst. 2003 Sep;4(3):164-8. [PubMed:14608520 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 14 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 11B1, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Has steroid 11-beta-hydroxylase activity. In addition to this activity, the 18 or 19-hydroxylation of steroids and the aromatization of androstendione to estrone have also been ascribed to cytochrome P450 XIB.
Gene Name:: CYP11B1
Uniprot ID:: P15538
Molecular weight:: 57572.44

Reactions

Deoxycorticosterone + Reduced adrenal ferredoxin + Oxygen → Aldosterone + Oxidized adrenal ferredoxin + Water	details

Enzyme Details

2. 3-oxo-5-beta-steroid 4-dehydrogenase

General function:: Involved in oxidoreductase activity
Specific function:: Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4-cholesten-3-one can also act as substrates.
Gene Name:: AKR1D1
Uniprot ID:: P51857
Molecular weight:: 32889.38

Reactions

11b,21-Dihydroxy-3,20-oxo-5b-pregnan-18-al + NADP → Aldosterone + NADPH + Hydrogen Ion	details

Enzyme Details

3. Serine/threonine-protein kinase Sgk1

General function:: Involved in protein serine/threonine kinase activity
Specific function:: Protein kinase that plays an important role in cellular stress response. Activates certain potassium, sodium, and chloride channels, suggesting an involvement in the regulation of processes such as cell survival, neuronal excitability and renal sodium excretion. Sustained high levels and activity may contribute to conditions such as hypertension and diabetic nephropathy. Mediates cell survival signals, phosphorylates and negatively regulates pro-apoptotic FOXO3A. Phosphorylates NEDD4L, which leads to its inactivation and to the subsequent activation of various channels and transporters such as ENaC, KCNA3/Kv1.3 or EAAT1. Isoform 2 exhibited a greater effect on cell plasma membrane expression of ENaC and Na(+) transport than isoform 1
Gene Name:: SGK1
Uniprot ID:: O00141
Molecular weight:: 48942.0

References

Cordas E, Naray-Fejes-Toth A, Fejes-Toth G: Subcellular location of serum- and glucocorticoid-induced kinase-1 in renal and mammary epithelial cells. Am J Physiol Cell Physiol. 2007 May;292(5):C1971-81. Epub 2007 Jan 3. [PubMed:17202226 ]

Enzyme Details

4. Epidermal growth factor receptor

General function:: Involved in transmembrane receptor protein tyrosine kinase activity
Specific function:: Isoform 2 may act as an antagonist of EGF action
Gene Name:: EGFR
Uniprot ID:: P00533
Molecular weight:: 134276.2

References

McEneaney V, Harvey BJ, Thomas W: Aldosterone rapidly activates protein kinase D via a mineralocorticoid receptor/EGFR trans-activation pathway in the M1 kidney CCD cell line. J Steroid Biochem Mol Biol. 2007 Nov-Dec;107(3-5):180-90. Epub 2007 Jun 22. [PubMed:17681751 ]

Enzyme Details

5. Serine/threonine-protein kinase D1

General function:: Involved in intracellular signaling pathway
Specific function:: Converts transient diacylglycerol (DAG) signals into prolonged physiological effects, downstream of PKC. Involved in resistance to oxidative stress through activation of NF-kappa-B
Gene Name:: PRKD1
Uniprot ID:: Q15139
Molecular weight:: 101703.3

References

McEneaney V, Harvey BJ, Thomas W: Aldosterone regulates rapid trafficking of epithelial sodium channel subunits in renal cortical collecting duct cells via protein kinase D activation. Mol Endocrinol. 2008 Apr;22(4):881-92. doi: 10.1210/me.2007-0225. Epub 2008 Jan 17. [PubMed:18202152 ]

Enzyme Details

6. Fibronectin

General function:: Involved in collagen binding
Specific function:: Anastellin binds fibronectin and induces fibril formation. This fibronectin polymer, named superfibronectin, exhibits enhanced adhesive properties. Both anastellin and superfibronectin inhibit tumor growth, angiogenesis and metastasis. Anastellin activates p38 MAPK and inhibits lysophospholipid signaling
Gene Name:: FN1
Uniprot ID:: P02751
Molecular weight:: 262623.1

References

Lai L, Chen J, Hao CM, Lin S, Gu Y: Aldosterone promotes fibronectin production through a Smad2-dependent TGF-beta1 pathway in mesangial cells. Biochem Biophys Res Commun. 2006 Sep 15;348(1):70-5. Epub 2006 Jul 21. [PubMed:16876110 ]

Enzyme Details

7. Natriuretic peptides B

General function:: Involved in hormone activity
Specific function:: Cardiac hormone which may function as a paracrine antifibrotic factor in the heart. Also plays a key role in cardiovascular homeostasis through natriuresis, diuresis, vasorelaxation, and inhibition of renin and aldosterone secretion. Specifically binds and stimulates the cGMP production of the NPR1 receptor. Binds the clearance receptor NPR3
Gene Name:: NPPB
Uniprot ID:: P16860
Molecular weight:: 14725.8

Enzyme Details

8. Connective tissue growth factor

General function:: Involved in insulin-like growth factor binding
Specific function:: Major connective tissue mitoattractant secreted by vascular endothelial cells. Promotes proliferation and differentiation of chondrocytes. Mediates heparin- and divalent cation-dependent cell adhesion in many cell types including fibroblasts, myofibroblasts, endothelial and epithelial cells. Enhances fibroblast growth factor-induced DNA synthesis
Gene Name:: CTGF
Uniprot ID:: P29279
Molecular weight:: 38091.0

References

Gauer S, Segitz V, Goppelt-Struebe M: Aldosterone induces CTGF in mesangial cells by activation of the glucocorticoid receptor. Nephrol Dial Transplant. 2007 Nov;22(11):3154-9. Epub 2007 Jun 30. [PubMed:17602195 ]

Enzyme Details

9. Type-1 angiotensin II receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for angiotensin II. Mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:: AGTR1
Uniprot ID:: P30556
Molecular weight:: 41060.5

References

Yamada M, Kushibiki M, Osanai T, Tomita H, Okumura K: Vasoconstrictor effect of aldosterone via angiotensin II type 1 (AT1) receptor: possible role of AT1 receptor dimerization. Cardiovasc Res. 2008 Jul 1;79(1):169-78. doi: 10.1093/cvr/cvn064. Epub 2008 Mar 7. [PubMed:18326554 ]

Enzyme Details

10. Mineralocorticoid receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Receptor for both mineralocorticoids (MC) such as aldosterone and glucocorticoids (GC) such as corticosterone or cortisol. Binds to mineralocorticoid response elements (MRE) and transactivates target genes. The effect of MC is to increase ion and water transport and thus raise extracellular fluid volume and blood pressure and lower potassium levels
Gene Name:: NR3C2
Uniprot ID:: P08235
Molecular weight:: 107066.6

References

White WB: Drospirenone with 17beta-estradiol in the postmenopausal woman with hypertension. Climacteric. 2007 Feb;10 Suppl 1:25-31. [PubMed:17364595 ]

Only showing the first 10 proteins. There are 14 proteins in total.

Show all enzymes and transporters

Showing metabocard for Aldosterone (HMDB0000037)

MOL for HMDB0000037 (Aldosterone)

3D MOL for HMDB0000037 (Aldosterone)

3D SDF for HMDB0000037 (Aldosterone)

3D-SDF for HMDB0000037 (Aldosterone)

PDB for HMDB0000037 (Aldosterone)

3D PDB for HMDB0000037 (Aldosterone)

SMILES for HMDB0000037 (Aldosterone)

INCHI for HMDB0000037 (Aldosterone)

Structure for HMDB0000037 (Aldosterone)

3D Structure for HMDB0000037 (Aldosterone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

References

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