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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 01:20:16 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060430

Secondary Accession Numbers

HMDB60430

Metabolite Identification

Common Name

Aflatoxin B1 diol

Description

Aflatoxin B1 diol belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton. Aflatoxin B1 diol is an extremely weak basic (essentially neutral) compound (based on its pKa). Aflatoxin B1 diol exists in all living organisms, ranging from bacteria to humans. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.

Structure

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


  Mrv0541 05161318202D          

 25 29  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 13 19  1  6  0  0  0
 20 15  2  0  0  0  0
 16 21  1  1  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 17 23  1  1  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
M  END

HMDB0060430
     RDKit          3D
Aflatoxin B1 diol
 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.7126    2.2575   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.2243   -1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.7426   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.2259   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.7109   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.2931   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.7902    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -1.7474    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -2.2368    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -3.1562    2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.7648    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -0.7585    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.2728    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.3855    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -1.4474    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -2.1285    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -2.8490    3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -0.6518   -0.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1612   -0.1836   -1.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    0.9969   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.1100   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.7989   -0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3186    2.1723   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.2486    0.5854 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8466   -0.3884    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    2.0195   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    2.4833   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.2172   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.0165   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.5996    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.4197   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -0.9990    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -2.1428    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -1.7207   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.9232   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    0.6224    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.3804   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.1092    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    0.3237    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 18  1  0
 20  5  1  0
 13  7  2  0
 16 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  1
 19 35  1  6
 22 36  1  1
 23 37  1  0
 24 38  1  1
 25 39  1  0
M  END


  Mrv0541 05161318202D          

 25 29  0  0  0  0            999 V2000
    5.8379    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2193    3.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    3.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9832    3.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8805    3.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    3.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8035    2.5317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5775    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    5.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    4.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604    2.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 13 19  1  6  0  0  0
 20 15  2  0  0  0  0
 16 21  1  1  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 23  8  1  0  0  0  0
 17 23  1  1  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060430

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C([C@@H]3[C@@H](O)[C@H](O)O[C@@H]3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13-,16-,17+/m1/s1

> <INCHI_KEY>
JRZBEIPOZPNWID-KFZJALRRSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.2883

> <EXACT_MASS>
346.068867424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.708114713309044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,5R,7S)-4,5-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.39435346033333357

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.699676769616133

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.344086531923882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.750846529135239

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
80.5226

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,7S)-4,5-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060430
     RDKit          3D
Aflatoxin B1 diol
 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.7126    2.2575   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.2243   -1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.7426   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.2259   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.7109   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.2931   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.7902    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -1.7474    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -2.2368    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -3.1562    2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.7648    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -0.7585    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.2728    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.3855    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -1.4474    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -2.1285    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -2.8490    3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -0.6518   -0.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1612   -0.1836   -1.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    0.9969   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.1100   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.7989   -0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3186    2.1723   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.2486    0.5854 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8466   -0.3884    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    2.0195   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    2.4833   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.2172   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.0165   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.5996    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.4197   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -0.9990    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -2.1428    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -1.7207   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.9232   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    0.6224    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.3804   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.1092    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    0.3237    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 18  1  0
 20  5  1  0
 13  7  2  0
 16 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  1
 19 35  1  6
 22 36  1  1
 23 37  1  0
 24 38  1  1
 25 39  1  0
M  END

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      10.897   2.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.274   4.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.339   5.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.829   2.702   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.887   5.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.609   7.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.254   3.285   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.611   3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.094   6.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.462   4.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.818   5.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.431   5.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.702   7.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.244   5.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.876   7.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.187   6.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.367   4.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.278   8.582   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.371   8.582   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.083   9.389   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.074   7.985   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.472   2.343   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.096   3.370   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.451   7.279   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.979   5.395   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    3    5                                                       
CONECT    3    2    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    3    9   18                                                  
CONECT    7    4   10   22                                                  
CONECT    8    4   11   23                                                  
CONECT    9    5    6   15                                                  
CONECT   10    5    7   14                                                  
CONECT   11    8   12   14                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   16   19                                                  
CONECT   14   10   11   24                                                  
CONECT   15    9   20   24                                                  
CONECT   16   13   21   25                                                  
CONECT   17   12   23   25                                                  
CONECT   18    6                                                            
CONECT   19   13                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22    1    7                                                       
CONECT   23    8   17                                                       
CONECT   24   14   15                                                       
CONECT   25   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0060430
HETATM    1  C1  UNL     1      -2.713   2.258  -1.965  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.543   1.224  -1.012  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.243   0.743  -0.840  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.163   1.226  -1.544  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.099   0.711  -1.331  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.233  -0.293  -0.398  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.146  -0.790   0.321  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.288  -1.747   1.207  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.728  -2.237   1.903  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.559  -3.156   2.747  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.012  -1.765   1.736  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.196  -0.759   0.812  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.113  -0.273   0.105  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.624  -0.385   0.773  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.344  -1.447   1.576  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.271  -2.128   2.365  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.496  -2.849   3.354  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.663  -0.652  -0.369  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.161  -0.184  -1.708  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.363   0.997  -1.887  1.00  0.00           O  
HETATM   21  O6  UNL     1       4.481   0.110  -1.471  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.504   0.799  -0.277  1.00  0.00           C  
HETATM   23  O7  UNL     1       4.319   2.172  -0.544  1.00  0.00           O  
HETATM   24  C17 UNL     1       3.410   0.249   0.585  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.847  -0.388   1.720  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.231   2.020  -2.941  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.798   2.483  -2.099  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.251   3.217  -1.622  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.305   2.016  -2.270  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.814   0.600   1.255  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.052  -0.420  -0.250  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.030  -0.999   2.322  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.926  -2.143   0.961  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.842  -1.721  -0.174  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.988  -0.923  -2.489  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.503   0.622   0.194  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.809   2.380  -1.383  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.735   1.109   0.855  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.019   0.324   2.409  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   29
CONECT    5    6    6   20
CONECT    6    7   18
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   14
CONECT   14   15   30   31
CONECT   15   16   32   33
CONECT   16   17   17
CONECT   18   19   24   34
CONECT   19   20   21   35
CONECT   21   22
CONECT   22   23   24   36
CONECT   23   37
CONECT   24   25   38
CONECT   25   39
END

HMDB0060430
     RDKit          3D
Aflatoxin B1 diol
 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.7126    2.2575   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.2243   -1.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    0.7426   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.2259   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.7109   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.2931   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.7902    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -1.7474    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -2.2368    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -3.1562    2.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.7648    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -0.7585    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.2728    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.3855    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -1.4474    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -2.1285    2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -2.8490    3.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -0.6518   -0.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1612   -0.1836   -1.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    0.9969   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.1100   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.7989   -0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3186    2.1723   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    0.2486    0.5854 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8466   -0.3884    1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    2.0195   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980    2.4833   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    3.2172   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    2.0165   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.5996    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.4197   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296   -0.9990    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -2.1428    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -1.7207   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.9232   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028    0.6224    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093    2.3804   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.1092    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    0.3237    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 18  1  0
 20  5  1  0
 13  7  2  0
 16 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 18 34  1  1
 19 35  1  6
 22 36  1  1
 23 37  1  0
 24 38  1  1
 25 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Aflatoxin b1-2,3-dihydrodiol	Kegg
2,3-Dihydro-2,3-dihydroxyaflatoxin b(1), 14C-labeled	HMDB
Aflatoxin b1-2,3-diol	HMDB
2,3-Dihydroxy-2,3-dihydroaflatoxin b1	HMDB
2,3-Dihydro-2,3-dihydroxyaflatoxin b(1)	HMDB

Chemical Formula

C₁₇H₁₄O₈

Average Molecular Weight

346.2883

Monoisotopic Molecular Weight

346.068867424

IUPAC Name

(3R,4R,5R,7S)-4,5-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

Traditional Name

(3R,4R,5R,7S)-4,5-dihydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C([C@@H]3[C@@H](O)[C@H](O)O[C@@H]3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

InChI Identifier

InChI=1S/C17H14O8/c1-22-7-4-8-11(12-13(19)16(21)25-17(12)23-8)14-10(7)5-2-3-6(18)9(5)15(20)24-14/h4,12-13,16-17,19,21H,2-3H2,1H3/t12-,13-,16-,17+/m1/s1

InChI Key

JRZBEIPOZPNWID-KFZJALRRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Difurocoumarocyclopentenones

Alternative Parents

Substituents

Difurocoumarocyclopentenone
Difurocoumarin
Benzopyran
1-benzopyran
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Hemiacetal
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coumarins (CHEBI:82580 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

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	4.33 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.39	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.52 m³·mol⁻¹	ChemAxon
Polarizability	32.71 Å³	ChemAxon
Number of Rings	5	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]+	176.895	31661259
DarkChem	[M-H]-	176.013	31661259
DeepCCS	[M+H]+	186.269	30932474
DeepCCS	[M-H]-	183.874	30932474
DeepCCS	[M-2H]-	216.956	30932474
DeepCCS	[M+Na]+	192.182	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.6	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	180.8	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aflatoxin B1 diol	COC1=CC2=C([C@@H]3[C@@H](O)[C@H](O)O[C@@H]3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2	4453.2	Standard polar	33892256
Aflatoxin B1 diol	COC1=CC2=C([C@@H]3[C@@H](O)[C@H](O)O[C@@H]3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2	3104.4	Standard non polar	33892256
Aflatoxin B1 diol	COC1=CC2=C([C@@H]3[C@@H](O)[C@H](O)O[C@@H]3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2	3309.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aflatoxin B1 diol,1TMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)[C@H]1[C@@H](O2)O[C@@H](O)[C@@H]1O[Si](C)(C)C	3089.9	Semi standard non polar	33892256
Aflatoxin B1 diol,1TMS,isomer #2	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)[C@H]1[C@@H](O2)O[C@@H](O[Si](C)(C)C)[C@@H]1O	3102.2	Semi standard non polar	33892256
Aflatoxin B1 diol,2TMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)[C@H]1[C@@H](O2)O[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3144.9	Semi standard non polar	33892256
Aflatoxin B1 diol,1TBDMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)[C@H]1[C@@H](O2)O[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3293.6	Semi standard non polar	33892256
Aflatoxin B1 diol,1TBDMS,isomer #2	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)[C@H]1[C@@H](O2)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3300.8	Semi standard non polar	33892256
Aflatoxin B1 diol,2TBDMS,isomer #1	COC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)[C@H]1[C@@H](O2)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3546.9	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 - Aflatoxin B1 diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-1059000000-78fca54d390a1264a795	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1 diol GC-MS (2 TMS) - 70eV, Positive	splash10-00bi-9064700000-87615cd5b84e6f27b25e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin B1 diol 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 - Aflatoxin B1 diol 10V, Positive-QTOF	splash10-0002-0009000000-b60b83a6466e830124f4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 20V, Positive-QTOF	splash10-004j-0069000000-4e344585b8e2f7082b27	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 40V, Positive-QTOF	splash10-0nor-4492000000-b9ffdbb1d390c1433081	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 10V, Negative-QTOF	splash10-0002-0019000000-75c6e6dfa7c793c200d1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 20V, Negative-QTOF	splash10-002b-0059000000-b1a05eb98f8ca8707f5a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 40V, Negative-QTOF	splash10-0006-2090000000-129dfdaec819b708246f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 10V, Positive-QTOF	splash10-0002-0009000000-b5ba7323fe2beec24e51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 20V, Positive-QTOF	splash10-0002-0019000000-8f112959c502917bc83e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 40V, Positive-QTOF	splash10-0gbj-0079000000-a63b003ded85c979c714	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 10V, Negative-QTOF	splash10-0002-0009000000-c11eb9aa945116b2d739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 20V, Negative-QTOF	splash10-0002-1019000000-75516536561914d69d9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin B1 diol 40V, Negative-QTOF	splash10-00ko-1093000000-4b2f5dfa62882d261cfd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19588

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035008

PDB ID

Not Available

ChEBI ID

82580

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Epoxide hydrolase 1

General function:: Involved in catalytic activity
Specific function:: Biotransformation enzyme that catalyzes the hydrolysis of arene and aliphatic epoxides to less reactive and more water soluble dihydrodiols by the trans addition of water.
Gene Name:: EPHX1
Uniprot ID:: P07099
Molecular weight:: 52948.48

Reactions

2,3-Epoxyaflatoxin B1 + Water → Aflatoxin B1 diol	details

Showing metabocard for Aflatoxin B1 diol (HMDB0060430)

MOL for HMDB0060430 (Aflatoxin B1 diol)

3D MOL for HMDB0060430 (Aflatoxin B1 diol)

3D SDF for HMDB0060430 (Aflatoxin B1 diol)

3D-SDF for HMDB0060430 (Aflatoxin B1 diol)

PDB for HMDB0060430 (Aflatoxin B1 diol)

3D PDB for HMDB0060430 (Aflatoxin B1 diol)

SMILES for HMDB0060430 (Aflatoxin B1 diol)

INCHI for HMDB0060430 (Aflatoxin B1 diol)

Structure for HMDB0060430 (Aflatoxin B1 diol)

3D Structure for HMDB0060430 (Aflatoxin B1 diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions