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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:12 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029401

Secondary Accession Numbers

HMDB29401

Metabolite Identification

Common Name

Ochratoxin B

Description

Ochratoxin B belongs to the class of organic compounds known as ochratoxins and related substances. These are a group of chemically related metabolites containing a 3,4-dihydro-3-methylisocoumarin moiety linked through a carboxyl group to L-beta-phenylalanine by a secondary amine bond. Based on a literature review very few articles have been published on Ochratoxin B.

Structure

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

  Mrv0541 09061400392D          

 27 29  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  4  0  0  0
 21 18  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0029401
     RDKit          3D
Ochratoxin B
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.3921    0.6005   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    0.8805   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.9271   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.3994   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.2879   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.8046   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.4787   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.0651   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.8118   -1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -1.3010   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.9194   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -1.9373    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.5568    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    0.1568    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    1.4231    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    2.0281    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.3043    2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.0232    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.3526   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -3.8911   -1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -4.0649   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -0.4293   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.7316   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.0543   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.8358    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -2.0289    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.2837    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -0.4698   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    0.8659   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.2839   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.2845   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    2.2673    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    2.7711   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    3.3343   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    2.4590   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.3318   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -1.4304   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.5581    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -2.4767    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970   -0.3453    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    1.9759    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    3.0173    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.7343    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.5550    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -4.7383   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.5346    0.2283 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  1  0
 24  4  1  0
 18 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
M  END

  Mrv0541 09061400392D          

 27 29  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  4  0  0  0
 21 18  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029401

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2=C(C(=O)O1)C(O)=C(C=C2)C(O)=NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)

> <INCHI_KEY>
DAEYIVCTQUFNTM-UHFFFAOYSA-N

> <FORMULA>
C20H19NO6

> <MOLECULAR_WEIGHT>
369.368

> <EXACT_MASS>
369.121237345

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.005473099985096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)methylidene]amino}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.826615394666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.172928267803741

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2527782751270506

> <JCHEM_PKA_STRONGEST_BASIC>
0.5748375754805336

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000003

> <JCHEM_REFRACTIVITY>
97.48689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)methylidene]amino}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029401
     RDKit          3D
Ochratoxin B
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.3921    0.6005   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    0.8805   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.9271   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.3994   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.2879   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.8046   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.4787   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.0651   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.8118   -1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -1.3010   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.9194   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -1.9373    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.5568    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    0.1568    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    1.4231    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    2.0281    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.3043    2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.0232    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.3526   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -3.8911   -1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -4.0649   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -0.4293   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.7316   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.0543   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.8358    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -2.0289    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.2837    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -0.4698   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    0.8659   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.2839   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.2845   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    2.2673    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    2.7711   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    3.3343   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    2.4590   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.3318   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -1.4304   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.5581    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -2.4767    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970   -0.3453    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    1.9759    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    3.0173    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.7343    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.5550    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -4.7383   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.5346    0.2283 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  1  0
 24  4  1  0
 18 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
M  END

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.667   6.160   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   11   13                                                       
CONECT   10   12   15                                                       
CONECT   11    1    9   27                                                  
CONECT   12    5    6   10                                                  
CONECT   13    7    9   16                                                  
CONECT   14    8   17   18                                                  
CONECT   15   10   19   21                                                  
CONECT   16   13   17   20                                                  
CONECT   17   14   16   22                                                  
CONECT   18   14   21   23                                                  
CONECT   19   15   24   25                                                  
CONECT   20   16   26   27                                                  
CONECT   21   15   18                                                       
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0029401
HETATM    1  C1  UNL     1       5.392   0.600  -1.974  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.296   0.881  -0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.235   1.927  -0.279  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.857   1.399  -0.393  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.822   2.288  -0.740  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.546   1.805  -0.832  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.282   0.479  -0.591  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.066  -0.065  -0.682  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.095   0.812  -1.025  1.00  0.00           O  
HETATM   10  N1  UNL     1      -1.284  -1.301  -0.453  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.580  -1.919  -0.519  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.192  -1.937   0.866  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.342  -0.557   1.397  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.516   0.157   1.159  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.646   1.423   1.649  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.631   2.028   2.387  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.476   1.304   2.612  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.336   0.023   2.120  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.480  -3.353  -0.964  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.376  -3.891  -1.231  1.00  0.00           O  
HETATM   21  O3  UNL     1      -3.663  -4.065  -1.070  1.00  0.00           O  
HETATM   22  C18 UNL     1       1.302  -0.429  -0.243  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.996  -1.732  -0.014  1.00  0.00           O  
HETATM   24  C19 UNL     1       2.601   0.054  -0.148  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.703  -0.836   0.194  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.517  -2.029   0.419  1.00  0.00           O  
HETATM   27  O6  UNL     1       5.006  -0.284   0.260  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.667  -0.470  -2.144  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.437   0.866  -2.446  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.189   1.284  -2.379  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.255   1.284  -0.092  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.370   2.267   0.790  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.421   2.771  -0.975  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.063   3.334  -0.925  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.295   2.459  -1.099  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.124   1.332  -1.885  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.250  -1.430  -1.264  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.514  -2.558   1.498  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.161  -2.477   0.845  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.297  -0.345   0.575  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.552   1.976   1.466  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.709   3.017   2.782  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.665   1.734   3.179  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.421  -0.555   2.296  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.750  -4.738  -1.811  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.463  -2.535   0.228  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27   31
CONECT    3    4   32   33
CONECT    4    5    5   24
CONECT    5    6   34
CONECT    6    7    7   35
CONECT    7    8   22
CONECT    8    9   10   10
CONECT    9   36
CONECT   10   11
CONECT   11   12   19   37
CONECT   12   13   38   39
CONECT   13   14   14   18
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   44
CONECT   19   20   20   21
CONECT   21   45
CONECT   22   23   24   24
CONECT   23   46
CONECT   24   25
CONECT   25   26   26   27
END

HMDB0029401
     RDKit          3D
Ochratoxin B
 46 48  0  0  0  0  0  0  0  0999 V2000
    5.3921    0.6005   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957    0.8805   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    1.9271   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.3994   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.2879   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462    1.8046   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    0.4787   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663   -0.0651   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.8118   -1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836   -1.3010   -0.4528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.9194   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -1.9373    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.5568    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165    0.1568    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6461    1.4231    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    2.0281    2.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    1.3043    2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.0232    2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -3.3526   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3757   -3.8911   -1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632   -4.0649   -1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -0.4293   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -1.7316   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    0.0543   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.8358    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -2.0289    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -0.2837    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674   -0.4698   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4367    0.8659   -2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.2839   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553    1.2845   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    2.2673    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    2.7711   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    3.3343   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    2.4590   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238    1.3318   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -1.4304   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.5581    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -2.4767    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970   -0.3453    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    1.9759    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    3.0173    2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    1.7343    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.5550    2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504   -4.7383   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -2.5346    0.2283 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
  7 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  1  0
 24  4  1  0
 18 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 21 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)methylidene]amino}-3-phenylpropanoate	HMDB

Chemical Formula

C₂₀H₁₉NO₆

Average Molecular Weight

369.368

Monoisotopic Molecular Weight

369.121237345

IUPAC Name

2-{[hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)methylidene]amino}-3-phenylpropanoic acid

Traditional Name

2-{[hydroxy(8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-yl)methylidene]amino}-3-phenylpropanoic acid

CAS Registry Number

4825-86-9

SMILES

CC1CC2=C(C(=O)O1)C(O)=C(C=C2)C(O)=NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)

InChI Key

DAEYIVCTQUFNTM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ochratoxins and related substances. These are a group of chemically related metabolites containing a 3,4-dihydro-3-methylisocoumarin moiety linked through a carboxyl group to L-beta-phenylalanine by a secondary amine bond.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Ochratoxins and related substances

Sub Class

Not Available

Direct Parent

Ochratoxins and related substances

Alternative Parents

Substituents

Ochratoxin-skeleton
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Salicylic acid or derivatives
2-benzopyran
Isochromane
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Lactone
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Observation

Respiratory irritation (HMDB: HMDB0029401)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029401)
Cell membrane (HMDB: HMDB0029401)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0029401)
Inhalation (HMDB: HMDB0029401)

Enteral

Ingestion (HMDB: HMDB0029401)

Source

Endogenous

Endogenous (HMDB: HMDB0029401)

Plant

Plant (HMDB: HMDB0029401)

Fungi

Aspergillus ochraceus (HMDB: HMDB0029401)

Exogenous

Food

Food (HMDB: HMDB0029401)

Exogenous (HMDB: HMDB0029401)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 °C	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	0.018 g/L	ALOGPS
logP	2.89	ALOGPS
logP	4.83	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.49 m³·mol⁻¹	ChemAxon
Polarizability	37.01 Å³	ChemAxon
Number of Rings	3	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]+	186.541	31661259
DarkChem	[M-H]-	186.908	31661259
DeepCCS	[M+H]+	183.93	30932474
DeepCCS	[M-H]-	181.572	30932474
DeepCCS	[M-2H]-	215.598	30932474
DeepCCS	[M+Na]+	190.826	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.5	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ochratoxin B	CC1CC2=C(C(=O)O1)C(O)=C(C=C2)C(O)=NC(CC1=CC=CC=C1)C(O)=O	4186.4	Standard polar	33892256
Ochratoxin B	CC1CC2=C(C(=O)O1)C(O)=C(C=C2)C(O)=NC(CC1=CC=CC=C1)C(O)=O	2711.7	Standard non polar	33892256
Ochratoxin B	CC1CC2=C(C(=O)O1)C(O)=C(C=C2)C(O)=NC(CC1=CC=CC=C1)C(O)=O	3174.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ochratoxin B,1TMS,isomer #1	CC1CC2=CC=C(C(O)=NC(CC3=CC=CC=C3)C(=O)O)C(O[Si](C)(C)C)=C2C(=O)O1	3055.4	Semi standard non polar	33892256
Ochratoxin B,1TMS,isomer #2	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O)O[Si](C)(C)C)C(O)=C2C(=O)O1	3020.8	Semi standard non polar	33892256
Ochratoxin B,1TMS,isomer #3	CC1CC2=CC=C(C(O)=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C)C(O)=C2C(=O)O1	3066.9	Semi standard non polar	33892256
Ochratoxin B,2TMS,isomer #1	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	2986.6	Semi standard non polar	33892256
Ochratoxin B,2TMS,isomer #2	CC1CC2=CC=C(C(O)=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	3000.7	Semi standard non polar	33892256
Ochratoxin B,2TMS,isomer #3	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O)=C2C(=O)O1	2995.1	Semi standard non polar	33892256
Ochratoxin B,3TMS,isomer #1	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)O1	3009.1	Semi standard non polar	33892256
Ochratoxin B,1TBDMS,isomer #1	CC1CC2=CC=C(C(O)=NC(CC3=CC=CC=C3)C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3300.3	Semi standard non polar	33892256
Ochratoxin B,1TBDMS,isomer #2	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)O1	3262.6	Semi standard non polar	33892256
Ochratoxin B,1TBDMS,isomer #3	CC1CC2=CC=C(C(O)=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)O1	3306.9	Semi standard non polar	33892256
Ochratoxin B,2TBDMS,isomer #1	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3377.6	Semi standard non polar	33892256
Ochratoxin B,2TBDMS,isomer #2	CC1CC2=CC=C(C(O)=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3412.8	Semi standard non polar	33892256
Ochratoxin B,2TBDMS,isomer #3	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)O1	3417.8	Semi standard non polar	33892256
Ochratoxin B,3TBDMS,isomer #1	CC1CC2=CC=C(C(=NC(CC3=CC=CC=C3)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3542.5	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 - Ochratoxin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9188000000-465239f3bd78eb30bd63	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ochratoxin B GC-MS (3 TMS) - 70eV, Positive	splash10-00di-6012890000-f11d1dffcd9b915bacf9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ochratoxin B 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 - Ochratoxin B 10V, Positive-QTOF	splash10-00di-2219000000-50c4b901f9dd1f436db4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 20V, Positive-QTOF	splash10-05fu-2597000000-1f43b9bf5e9f0cb80117	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 40V, Positive-QTOF	splash10-0006-9400000000-0ea895a91c60938f8217	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 10V, Negative-QTOF	splash10-00xr-0029000000-8b9a1400d7de1b8460f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 20V, Negative-QTOF	splash10-0100-2669000000-b399dc5e8324895bef28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 40V, Negative-QTOF	splash10-0006-6930000000-95579f686cf729c65a22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 10V, Negative-QTOF	splash10-0gi0-0829000000-8c84a51e9e11593d1cd5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 20V, Negative-QTOF	splash10-0gi4-3849000000-6305fce231bb3e0b71bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 40V, Negative-QTOF	splash10-0ugl-3940000000-d7838720f0f845c19ee7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 10V, Positive-QTOF	splash10-00di-0009000000-c8e6150e81e908b0971e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 20V, Positive-QTOF	splash10-0l6r-0946000000-c51245f8d3561a8a0bd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ochratoxin B 40V, Positive-QTOF	splash10-0fml-1920000000-ad9d01b16eda880f5d9b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000490

KNApSAcK ID

C00037570

Chemspider ID

529965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

609663

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ochratoxin B (HMDB0029401)

MOL for HMDB0029401 (Ochratoxin B)

3D MOL for HMDB0029401 (Ochratoxin B)

3D SDF for HMDB0029401 (Ochratoxin B)

3D-SDF for HMDB0029401 (Ochratoxin B)

PDB for HMDB0029401 (Ochratoxin B)

3D PDB for HMDB0029401 (Ochratoxin B)

SMILES for HMDB0029401 (Ochratoxin B)

INCHI for HMDB0029401 (Ochratoxin B)

Structure for HMDB0029401 (Ochratoxin B)

3D Structure for HMDB0029401 (Ochratoxin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra