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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-16 08:10:30 UTC

Update Date

2022-03-07 02:50:53 UTC

HMDB ID

HMDB0010347

Secondary Accession Numbers

HMDB10347

Metabolite Identification

Common Name

Octanoylglucuronide

Description

Octanoylglucuronide is a natural human metabolite of Octanoic acid generated in the liver by UDP glucuonyltransferase. Glucuronidation is used to assist in the excretion of toxic substances, drugs or other substances that cannot be used as an energy source. Glucuronic acid is attached via a glycosidic bond to the substance, and the resulting glucuronide, which has a much higher water solubility than the original substance, is eventually excreted by the kidneys.

Structure

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

HMDB0010347
     RDKit          3D
Octanoylglucuronide
 46 46  0  0  0  0  0  0  0  0999 V2000
    6.8433    0.9524   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    0.5031   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -0.4850   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.1729   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -0.8089    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.0825   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.9635    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -0.2235   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    0.9646   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.7486    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0194   -0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4127    0.1257    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.8081    1.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3570    0.7047    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.0716    3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    1.3337    2.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    0.2314   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4997    1.1035   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.0695   -0.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7016   -1.8727    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.6985   -1.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7965    0.2254   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    0.0704   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    1.6471   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605    1.5350   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    1.3883    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    0.0363   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -1.3609   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799   -0.7629    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    1.0227    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.4542   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.1170    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.6709   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.8458    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.1902   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.9173   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -1.2372    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    1.0247   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    1.8974    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370    1.4143    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.0929    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    1.9867   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254   -1.5757   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.4427    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.5550   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.2304   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  6
 13 39  1  6
 16 40  1  0
 17 41  1  1
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  6
 22 46  1  0
M  END


  Mrv0541 02241200512D          

 22 22  0  0  1  0            999 V2000
   18.8070   -8.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -8.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -10.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -9.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   -9.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   -7.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9504   -8.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0924   -7.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070   -9.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0924   -9.5522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5215   -9.5522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0924   -8.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5215   -8.7271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2359   -8.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -5.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -7.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -5.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -4.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 12  2  1  6  0  0  0
  2 19  1  0  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010347

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

> <INCHI_KEY>
ASFORWUCPCKFPY-BYNIDDHOSA-N

> <FORMULA>
C14H24O8

> <MOLECULAR_WEIGHT>
320.3356

> <EXACT_MASS>
320.147117744

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.74929113511256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7522399023333329

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212698026991951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3292126969599787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898591375825

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
72.5742

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoylglucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010347
     RDKit          3D
Octanoylglucuronide
 46 46  0  0  0  0  0  0  0  0999 V2000
    6.8433    0.9524   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    0.5031   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -0.4850   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.1729   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -0.8089    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.0825   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.9635    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -0.2235   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    0.9646   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.7486    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0194   -0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4127    0.1257    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.8081    1.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3570    0.7047    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.0716    3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    1.3337    2.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    0.2314   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4997    1.1035   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.0695   -0.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7016   -1.8727    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.6985   -1.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7965    0.2254   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    0.0704   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    1.6471   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605    1.5350   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    1.3883    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    0.0363   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -1.3609   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799   -0.7629    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    1.0227    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.4542   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.1170    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.6709   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.8458    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.1902   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.9173   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -1.2372    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    1.0247   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    1.8974    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370    1.4143    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.0929    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    1.9867   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254   -1.5757   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.4427    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.5550   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.2304   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  6
 13 39  1  6
 16 40  1  0
 17 41  1  1
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  6
 22 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      35.106 -15.521   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.439 -15.521   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.106 -20.141   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      32.439 -18.601   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      37.774 -18.601   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.774 -13.981   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      39.107 -16.291   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      33.772 -13.211   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      35.106 -18.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.772 -17.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.440 -17.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.772 -16.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.440 -16.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.774 -15.521   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.105 -11.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.771 -10.901   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.105 -13.211   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.771  -9.361   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.439 -13.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.438  -8.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.438  -7.051   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.104  -6.280   0.000  0.00  0.00           C+0
CONECT    1   12   13                                                       
CONECT    2   12   19                                                       
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6   14                                                            
CONECT    7   14                                                            
CONECT    8   19                                                            
CONECT    9    3   10   11                                                  
CONECT   10    4    9   12                                                  
CONECT   11    5    9   13                                                  
CONECT   12    1    2   10                                                  
CONECT   13    1   11   14                                                  
CONECT   14    6    7   13                                                  
CONECT   15   16   17                                                       
CONECT   16   15   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19    2    8   17                                                  
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0010347
HETATM    1  C1  UNL     1       6.843   0.952  -1.852  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.963   0.503  -0.416  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.884  -0.485  -0.056  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.536   0.173  -0.250  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.440  -0.809   0.108  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.116  -0.082  -0.111  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.944  -0.964   0.215  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.296  -0.223  -0.010  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.254   0.965  -0.416  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.566  -0.749   0.196  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.735   0.019  -0.040  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.413   0.126   1.147  1.00  0.00           O  
HETATM   13  C10 UNL     1      -4.619   0.808   1.038  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.357   0.705   2.324  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.890   0.072   3.325  1.00  0.00           O  
HETATM   16  O5  UNL     1      -6.604   1.334   2.410  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.491   0.231  -0.035  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.500   1.103  -1.129  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.863  -1.069  -0.491  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.702  -1.873   0.621  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.520  -0.698  -1.114  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.796   0.225  -2.147  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.776   0.070  -2.510  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.992   1.647  -1.999  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.761   1.535  -2.099  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.872   1.388   0.245  1.00  0.00           H  
HETATM   27  H5  UNL     1       7.956   0.036  -0.301  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.913  -1.361  -0.731  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.980  -0.763   1.001  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.439   1.023   0.456  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.399   0.454  -1.303  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.485  -1.117   1.166  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.451  -1.671  -0.577  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.081   0.846   0.486  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.091   0.190  -1.192  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.958  -1.917  -0.330  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.047  -1.237   1.300  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.412   1.025  -0.390  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.453   1.897   0.850  1.00  0.00           H  
HETATM   40  H18 UNL     1      -7.037   1.414   3.304  1.00  0.00           H  
HETATM   41  H19 UNL     1      -6.542   0.093   0.285  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.239   1.987  -0.818  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.525  -1.576  -1.221  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.906  -2.443   0.604  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.999  -1.555  -1.542  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.210  -0.230  -2.922  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   21   38
CONECT   12   13
CONECT   13   14   17   39
CONECT   14   15   15   16
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   46
END

HMDB0010347
     RDKit          3D
Octanoylglucuronide
 46 46  0  0  0  0  0  0  0  0999 V2000
    6.8433    0.9524   -1.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    0.5031   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -0.4850   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    0.1729   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -0.8089    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1158   -0.0825   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -0.9635    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -0.2235   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    0.9646   -0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659   -0.7486    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0194   -0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4127    0.1257    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    0.8081    1.0383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3570    0.7047    2.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    0.0716    3.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    1.3337    2.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906    0.2314   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4997    1.1035   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.0695   -0.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7016   -1.8727    0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -0.6985   -1.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7965    0.2254   -2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    0.0704   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9923    1.6471   -1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605    1.5350   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    1.3883    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    0.0363   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132   -1.3609   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799   -0.7629    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    1.0227    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    0.4542   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.1170    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.6709   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811    0.8458    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    0.1902   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -1.9173   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -1.2372    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123    1.0247   -0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525    1.8974    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370    1.4143    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    0.0929    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    1.9867   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254   -1.5757   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.4427    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.5550   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096   -0.2304   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 11  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  6
 13 39  1  6
 16 40  1  0
 17 41  1  1
 18 42  1  0
 19 43  1  6
 20 44  1  0
 21 45  1  6
 22 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylic acid	ChEBI
Octanoylglucuronoside	ChEBI
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(octanoyloxy)tetrahydro-2H-pyran-2-carboxylate	Generator
Octanoyl-beta-D-glucuronide	MeSH
Octanoyl-beta-D-glucuronoside	HMDB
Octanoyl-beta-delta-glucuronide	HMDB
Octanoyl-beta-delta-glucuronoside	HMDB
Octanoylglucuronide	ChEBI
Octanoyl-b-D-glucuronide	Generator, HMDB
Octanoyl-β-D-glucuronide	Generator, HMDB

Chemical Formula

C₁₄H₂₄O₈

Average Molecular Weight

320.3356

Monoisotopic Molecular Weight

320.147117744

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(octanoyloxy)oxane-2-carboxylic acid

Traditional Name

octanoylglucuronide

CAS Registry Number

99910-55-1

SMILES

CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

InChI Key

ASFORWUCPCKFPY-BYNIDDHOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Pyran
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Carboxylic acid
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

octanoate ester (CHEBI:71003 )
beta-D-glucosiduronic acid (CHEBI:71003 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0010347)

Biofluid or Excreta

Blood (HMDB: HMDB0010347)
Urine (HMDB: HMDB0010347)

Organ

Liver (HMDB: HMDB0010347)
Kidney (HMDB: HMDB0010347)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0010347)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0010347)

Cellular substructure

Extracellular (HMDB: HMDB0010347)
Membrane (HMDB: HMDB0010347)

Source

Endogenous

Endogenous (HMDB: HMDB0010347)

Exogenous

Food

Food (HMDB: HMDB0010347)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0010347)

Role

Biological role

Energy source (HMDB: HMDB0010347)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0010347)

Emulsifier (HMDB: HMDB0010347)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16.7 g/L	ALOGPS
logP	0.48	ALOGPS
logP	0.75	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.57 m³·mol⁻¹	ChemAxon
Polarizability	32.75 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	180.739	31661259
DarkChem	[M-H]-	175.656	31661259
DeepCCS	[M+H]+	186.453	30932474
DeepCCS	[M-H]-	184.058	30932474
DeepCCS	[M-2H]-	217.381	30932474
DeepCCS	[M+Na]+	193.133	30932474
AllCCS	[M+H]+	176.7	32859911
AllCCS	[M+H-H2O]+	173.9	32859911
AllCCS	[M+NH4]+	179.4	32859911
AllCCS	[M+Na]+	180.1	32859911
AllCCS	[M-H]-	175.8	32859911
AllCCS	[M+Na-2H]-	176.0	32859911
AllCCS	[M+HCOO]-	176.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octanoylglucuronide	CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3429.9	Standard polar	33892256
Octanoylglucuronide	CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	2312.3	Standard non polar	33892256
Octanoylglucuronide	CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	2404.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Octanoylglucuronide,1TMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2370.2	Semi standard non polar	33892256
Octanoylglucuronide,1TMS,isomer #2	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2369.4	Semi standard non polar	33892256
Octanoylglucuronide,1TMS,isomer #3	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2376.4	Semi standard non polar	33892256
Octanoylglucuronide,1TMS,isomer #4	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2338.9	Semi standard non polar	33892256
Octanoylglucuronide,2TMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2367.6	Semi standard non polar	33892256
Octanoylglucuronide,2TMS,isomer #2	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2423.3	Semi standard non polar	33892256
Octanoylglucuronide,2TMS,isomer #3	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2431.2	Semi standard non polar	33892256
Octanoylglucuronide,2TMS,isomer #4	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2403.2	Semi standard non polar	33892256
Octanoylglucuronide,2TMS,isomer #5	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2429.4	Semi standard non polar	33892256
Octanoylglucuronide,2TMS,isomer #6	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2374.7	Semi standard non polar	33892256
Octanoylglucuronide,3TMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2452.8	Semi standard non polar	33892256
Octanoylglucuronide,3TMS,isomer #2	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2482.2	Semi standard non polar	33892256
Octanoylglucuronide,3TMS,isomer #3	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2444.2	Semi standard non polar	33892256
Octanoylglucuronide,3TMS,isomer #4	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2459.3	Semi standard non polar	33892256
Octanoylglucuronide,4TMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2470.5	Semi standard non polar	33892256
Octanoylglucuronide,1TBDMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2610.7	Semi standard non polar	33892256
Octanoylglucuronide,1TBDMS,isomer #2	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2605.4	Semi standard non polar	33892256
Octanoylglucuronide,1TBDMS,isomer #3	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2621.6	Semi standard non polar	33892256
Octanoylglucuronide,1TBDMS,isomer #4	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2604.1	Semi standard non polar	33892256
Octanoylglucuronide,2TBDMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2874.5	Semi standard non polar	33892256
Octanoylglucuronide,2TBDMS,isomer #2	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2865.8	Semi standard non polar	33892256
Octanoylglucuronide,2TBDMS,isomer #3	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2881.1	Semi standard non polar	33892256
Octanoylglucuronide,2TBDMS,isomer #4	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2876.0	Semi standard non polar	33892256
Octanoylglucuronide,2TBDMS,isomer #5	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2874.0	Semi standard non polar	33892256
Octanoylglucuronide,2TBDMS,isomer #6	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2890.3	Semi standard non polar	33892256
Octanoylglucuronide,3TBDMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3102.9	Semi standard non polar	33892256
Octanoylglucuronide,3TBDMS,isomer #2	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3140.1	Semi standard non polar	33892256
Octanoylglucuronide,3TBDMS,isomer #3	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3098.0	Semi standard non polar	33892256
Octanoylglucuronide,3TBDMS,isomer #4	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3117.6	Semi standard non polar	33892256
Octanoylglucuronide,4TBDMS,isomer #1	CCCCCCCC(=O)O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3340.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Octanoylglucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdr-9231000000-693900bc5217d7b9e4e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octanoylglucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0006-6101290000-1f64ddf8e30b118d1c40	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octanoylglucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 10V, Positive-QTOF	splash10-004j-0902000000-a701cdb4644169a42320	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 20V, Positive-QTOF	splash10-004j-3900000000-193f2436af5fe27c803a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 40V, Positive-QTOF	splash10-002n-9500000000-8f1ce063920d36ac8199	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 10V, Negative-QTOF	splash10-004l-1901000000-24d6c42de6102575e222	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 20V, Negative-QTOF	splash10-002f-2900000000-ce1f4fcb750b709d9356	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 40V, Negative-QTOF	splash10-0006-7900000000-5b6d49c4e2339f2d5059	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 10V, Positive-QTOF	splash10-00di-0109000000-48b1a8d49734f06471bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 20V, Positive-QTOF	splash10-0a4i-9300000000-9cd775fe501ed000b209	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 40V, Positive-QTOF	splash10-0a4i-9100000000-8d37762361f57d9508a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 10V, Negative-QTOF	splash10-014i-0009000000-087aec3821c85a6850a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 20V, Negative-QTOF	splash10-014i-2926000000-df2154a52b4da27acff3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octanoylglucuronide 40V, Negative-QTOF	splash10-0a4l-9100000000-e7d4cf1695274333bfe3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027499

KNApSAcK ID

Not Available

Chemspider ID

113087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127448

PDB ID

Not Available

ChEBI ID

71003

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for Octanoylglucuronide (HMDB0010347)

MOL for HMDB0010347 (Octanoylglucuronide)

3D MOL for HMDB0010347 (Octanoylglucuronide)

3D SDF for HMDB0010347 (Octanoylglucuronide)

3D-SDF for HMDB0010347 (Octanoylglucuronide)

PDB for HMDB0010347 (Octanoylglucuronide)

3D PDB for HMDB0010347 (Octanoylglucuronide)

SMILES for HMDB0010347 (Octanoylglucuronide)

INCHI for HMDB0010347 (Octanoylglucuronide)

Structure for HMDB0010347 (Octanoylglucuronide)

3D Structure for HMDB0010347 (Octanoylglucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes