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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:11 UTC

Update Date

2022-03-07 02:52:09 UTC

HMDB ID

HMDB0029400

Secondary Accession Numbers

HMDB29400

Metabolite Identification

Common Name

Ochratoxin C

Description

Ochratoxin C belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether). Based on a literature review a significant number of articles have been published on Ochratoxin C.

Structure

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


  Mrv0541 09061400392D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145   -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   -0.4125    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
    0.0000   -2.4750    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
    1.4289   -0.0000    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   -2.8875    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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  4  0  0  0
 24 20  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

HMDB0029400
     RDKit          3D
Ochratoxin C
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.3115    3.8314   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    3.1422    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.9174    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.8932    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.0994    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -0.3618   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.5581    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.8149    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -2.5887   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -2.8321   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -2.3100    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -1.5337    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.2963    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.2195   -0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.8443   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.9201    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.3949   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.6673   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    1.0954   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    2.4581   -2.7075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.4084   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.6669   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.0979    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -2.1516    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.3284    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -2.3062    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -0.8584   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.3696   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538    1.3684    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    0.9174   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.9037    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    3.4176    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    3.6248   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    3.7977    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370    2.9355    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.4592   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -2.4580   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.4065    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.0192   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -3.4471   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824   -2.4929    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -1.1339    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.6965    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.9041    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.1863   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -2.7936    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    0.2229   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    1.4536    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    2.3489   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    1.0446    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    0.7510   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268    2.0397   -1.3820 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 13  8  1  0
 23 17  1  0
 30 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
M  END


  Mrv0541 09061400392D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145   -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   -0.4125    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
    0.0000   -2.4750    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
    1.4289   -0.0000    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   -2.8875    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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  4  0  0  0
 24 20  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29  3  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029400

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)

> <INCHI_KEY>
BPZZWRPHVVDAPT-UHFFFAOYSA-N

> <FORMULA>
C22H22ClNO6

> <MOLECULAR_WEIGHT>
431.866

> <EXACT_MASS>
431.113565148

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.617262407048784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboximidic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
5.933362081666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.278004850391648

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.664556822996618

> <JCHEM_PKA_STRONGEST_BASIC>
0.2647305937257396

> <JCHEM_POLAR_SURFACE_AREA>
105.42000000000002

> <JCHEM_REFRACTIVITY>
111.80939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029400
     RDKit          3D
Ochratoxin C
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.3115    3.8314   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    3.1422    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.9174    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.8932    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.0994    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -0.3618   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.5581    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.8149    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -2.5887   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -2.8321   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -2.3100    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -1.5337    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.2963    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.2195   -0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.8443   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.9201    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.3949   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.6673   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    1.0954   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    2.4581   -2.7075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.4084   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.6669   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.0979    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -2.1516    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.3284    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -2.3062    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -0.8584   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.3696   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538    1.3684    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    0.9174   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.9037    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    3.4176    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    3.6248   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    3.7977    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370    2.9355    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.4592   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -2.4580   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.4065    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.0192   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -3.4471   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824   -2.4929    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -1.1339    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.6965    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.9041    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.1863   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -2.7936    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    0.2229   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    1.4536    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    2.3489   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    1.0446    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    0.7510   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268    2.0397   -1.3820 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 13  8  1  0
 23 17  1  0
 30 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  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  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   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   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   24  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1   29                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   13                                                       
CONECT    9   12   14                                                       
CONECT   10   13   17                                                       
CONECT   11   15   16                                                       
CONECT   12    2    9   30                                                  
CONECT   13    7    8   10                                                  
CONECT   14    9   16   18                                                  
CONECT   15   11   19   20                                                  
CONECT   16   11   14   23                                                  
CONECT   17   10   21   24                                                  
CONECT   18   14   19   22                                                  
CONECT   19   15   18   25                                                  
CONECT   20   15   24   26                                                  
CONECT   21   17   27   29                                                  
CONECT   22   18   28   30                                                  
CONECT   23   16                                                            
CONECT   24   17   20                                                       
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29    3   21                                                       
CONECT   30   12   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0029400
HETATM    1  C1  UNL     1      -3.312   3.831  -0.063  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.383   3.142   0.908  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.891   1.917   0.381  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.742   0.893   0.029  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.971   1.099   0.198  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.171  -0.362  -0.516  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.511  -1.558   0.315  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.957  -1.815   0.446  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.630  -2.589  -0.473  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.990  -2.832  -0.339  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.704  -2.310   0.711  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.041  -1.534   1.638  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.682  -1.296   1.496  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.757  -0.220  -0.624  1.00  0.00           N  
HETATM   15  C12 UNL     1       0.202  -0.844  -0.133  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.025  -1.920   0.708  1.00  0.00           O  
HETATM   17  C13 UNL     1       1.562  -0.395  -0.481  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.791   0.667  -1.311  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.053   1.095  -1.642  1.00  0.00           C  
HETATM   20 CL1  UNL     1       3.263   2.458  -2.708  1.00  0.00          CL  
HETATM   21  C16 UNL     1       4.137   0.408  -1.102  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.924  -0.667  -0.262  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.642  -1.098   0.072  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.379  -2.152   0.895  1.00  0.00           O  
HETATM   25  C19 UNL     1       5.094  -1.328   0.258  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.973  -2.306   1.023  1.00  0.00           O  
HETATM   27  O6  UNL     1       6.348  -0.858  -0.106  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.595   0.370  -0.707  1.00  0.00           C  
HETATM   29  C21 UNL     1       7.054   1.368   0.334  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.465   0.917  -1.497  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.302   4.904   0.160  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.335   3.418   0.085  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.936   3.625  -1.085  1.00  0.00           H  
HETATM   34  H4  UNL     1      -1.491   3.798   1.076  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.837   2.936   1.879  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.553  -0.459  -1.564  1.00  0.00           H  
HETATM   37  H7  UNL     1      -2.050  -2.458  -0.126  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.120  -1.406   1.334  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.130  -3.019  -1.307  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.532  -3.447  -1.067  1.00  0.00           H  
HETATM   41  H11 UNL     1      -7.782  -2.493   0.832  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.617  -1.134   2.453  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.208  -0.696   2.234  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.200  -1.904   1.709  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.934   1.186  -1.719  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.898  -2.794   1.399  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.462   0.223  -1.416  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.360   1.454   1.178  1.00  0.00           H  
HETATM   49  H19 UNL     1       7.197   2.349  -0.175  1.00  0.00           H  
HETATM   50  H20 UNL     1       8.068   1.045   0.655  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.584   0.751  -2.602  1.00  0.00           H  
HETATM   52  H22 UNL     1       5.427   2.040  -1.382  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   14   36
CONECT    7    8   37   38
CONECT    8    9    9   13
CONECT    9   10   39
CONECT   10   11   11   40
CONECT   11   12   41
CONECT   12   13   13   42
CONECT   13   43
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   44
CONECT   17   18   18   23
CONECT   18   19   45
CONECT   19   20   21   21
CONECT   21   22   30
CONECT   22   23   23   25
CONECT   23   24
CONECT   24   46
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   30   47
CONECT   29   48   49   50
CONECT   30   51   52
END

HMDB0029400
     RDKit          3D
Ochratoxin C
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.3115    3.8314   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    3.1422    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    1.9174    0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.8932    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715    1.0994    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -0.3618   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -1.5581    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.8149    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6303   -2.5887   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9904   -2.8321   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7037   -2.3100    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0410   -1.5337    1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820   -1.2963    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.2195   -0.6237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -0.8443   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.9201    0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -0.3949   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910    0.6673   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    1.0954   -1.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    2.4581   -2.7075 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.4084   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -0.6669   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418   -1.0979    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -2.1516    0.8952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937   -1.3284    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -2.3062    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -0.8584   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5955    0.3696   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0538    1.3684    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    0.9174   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.9037    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    3.4176    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    3.6248   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    3.7977    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370    2.9355    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.4592   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501   -2.4580   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.4065    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -3.0192   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -3.4471   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7824   -2.4929    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -1.1339    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081   -0.6965    2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.9041    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.1863   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -2.7936    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    0.2229   -1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603    1.4536    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969    2.3489   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    1.0446    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843    0.7510   -2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268    2.0397   -1.3820 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 13  8  1  0
 23 17  1  0
 30 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 24 46  1  0
 28 47  1  0
 29 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ochratoxin a ethyl ester	HMDB
5-Chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboximidate	HMDB

Chemical Formula

C₂₂H₂₂ClNO₆

Average Molecular Weight

431.866

Monoisotopic Molecular Weight

431.113565148

IUPAC Name

5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboximidic acid

Traditional Name

5-chloro-N-(1-ethoxy-1-oxo-3-phenylpropan-2-yl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-7-carboximidic acid

CAS Registry Number

4865-85-4

SMILES

CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O

InChI Identifier

InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)

InChI Key

BPZZWRPHVVDAPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

Hexose monosaccharide
N-glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Aralkylamine
Monosaccharide
Oxane
Azole
Heteroaromatic compound
Isoxazole
Vinylogous amide
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Amine
Organopnictogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Primary aliphatic amine
Primary amine
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Observation

Respiratory irritation (HMDB: HMDB0029400)

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029400)
Cell membrane (HMDB: HMDB0029400)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0029400)
Inhalation (HMDB: HMDB0029400)

Enteral

Ingestion (HMDB: HMDB0029400)

Source

Endogenous

Endogenous (HMDB: HMDB0029400)

Plant

Plant (HMDB: HMDB0029400)

Fungi

Aspergillus ochraceus (HMDB: HMDB0029400)

Exogenous

Food

Food (HMDB: HMDB0029400)

Exogenous (HMDB: HMDB0029400)

Process

Not Available

Role

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	0.0056 g/L	ALOGPS
logP	3.96	ALOGPS
logP	5.93	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	0.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.42 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.81 m³·mol⁻¹	ChemAxon
Polarizability	43.62 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.406	30932474
DeepCCS	[M-H]-	190.01	30932474
DeepCCS	[M-2H]-	222.993	30932474
DeepCCS	[M+Na]+	198.334	30932474
AllCCS	[M+H]+	200.4	32859911
AllCCS	[M+H-H2O]+	198.1	32859911
AllCCS	[M+NH4]+	202.6	32859911
AllCCS	[M+Na]+	203.3	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	198.7	32859911
AllCCS	[M+HCOO]-	199.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.88 minutes	32390414
Predicted by Siyang on May 30, 2022	18.5275 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3246.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	460.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	225.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	257.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	873.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1067.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1618.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	703.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2007.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	553.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	356.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	294.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ochratoxin C	CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O	4370.3	Standard polar	33892256
Ochratoxin C	CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O	2899.4	Standard non polar	33892256
Ochratoxin C	CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O	3315.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ochratoxin C,1TMS,isomer #1	CCOC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O	3100.9	Semi standard non polar	33892256
Ochratoxin C,1TMS,isomer #2	CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O[Si](C)(C)C	3143.5	Semi standard non polar	33892256
Ochratoxin C,2TMS,isomer #1	CCOC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O[Si](C)(C)C	3118.8	Semi standard non polar	33892256
Ochratoxin C,1TBDMS,isomer #1	CCOC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O	3324.6	Semi standard non polar	33892256
Ochratoxin C,1TBDMS,isomer #2	CCOC(=O)C(CC1=CC=CC=C1)N=C(O)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3345.0	Semi standard non polar	33892256
Ochratoxin C,2TBDMS,isomer #1	CCOC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1=CC(Cl)=C2CC(C)OC(=O)C2=C1O[Si](C)(C)C(C)(C)C	3511.1	Semi standard non polar	33892256

Spectra

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

FDB000489

KNApSAcK ID

C00057404

Chemspider ID

536626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

617474

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 C (HMDB0029400)

MOL for HMDB0029400 (Ochratoxin C)

3D MOL for HMDB0029400 (Ochratoxin C)

3D SDF for HMDB0029400 (Ochratoxin C)

3D-SDF for HMDB0029400 (Ochratoxin C)

PDB for HMDB0029400 (Ochratoxin C)

3D PDB for HMDB0029400 (Ochratoxin C)

SMILES for HMDB0029400 (Ochratoxin C)

INCHI for HMDB0029400 (Ochratoxin C)

Structure for HMDB0029400 (Ochratoxin C)

3D Structure for HMDB0029400 (Ochratoxin C)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized