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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:12 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031752

Secondary Accession Numbers

HMDB31752

Metabolite Identification

Common Name

(S,E)-Zearalenone

Description

(S,E)-Zearalenone belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene (S,E)-Zearalenone has been detected, but not quantified in, corns (Zea mays). This could make (S,e)-zearalenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S,E)-Zearalenone.

Structure

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

HMDB0031752
     RDKit          3D
(S,E)-Zearalenone
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.8546    3.3250   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.8355   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.6812   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    0.6085    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.4445    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -1.7783   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -2.4075   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -2.3955    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -3.1616    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -2.1524    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.6307   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.7954   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.2386   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.5734   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.1201   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -0.4801   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.7096    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.0695    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    1.9131    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.6036    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.1119    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.4640    2.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.2437    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    3.7028    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    3.8638   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.5478   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.3692   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    2.6565   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.4564   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.2380    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    1.0911    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.0916   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.5128    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.6663    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -3.1492    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -3.5801   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -3.9689    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.3768    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.6521    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.9603   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.5142   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.2170   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0503   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    1.0914    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    2.2347    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
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 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
M  END


  Mrv0541 09061400432D          

 25 26  0  0  0  0            999 V2000
    5.9503   -4.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 25  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031752

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+

> <INCHI_KEY>
MBMQEIFVQACCCH-XVNBXDOJSA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.3643

> <EXACT_MASS>
318.146723814

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.606539234404856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.374165605666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.383901133857439

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537724054652303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015715909368844

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.33949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zearalenone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031752
     RDKit          3D
(S,E)-Zearalenone
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.8546    3.3250   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.8355   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.6812   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    0.6085    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.4445    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -1.7783   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -2.4075   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -2.3955    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -3.1616    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -2.1524    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.6307   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.7954   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.2386   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.5734   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.1201   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -0.4801   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.7096    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.0695    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    1.9131    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.6036    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.1119    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.4640    2.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.2437    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    3.7028    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    3.8638   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.5478   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.3692   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    2.6565   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.4564   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.2380    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    1.0911    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.0916   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.5128    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.6663    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -3.1492    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -3.5801   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -3.9689    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.3768    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.6521    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.9603   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.5142   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.2170   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0503   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    1.0914    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    2.2347    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  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      11.107  -8.121   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.477  -1.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.997  -1.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.587  -2.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.327  -4.704   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.957  -6.199   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.628  -2.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.066  -1.714   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.806  -4.277   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.038  -2.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.189  -4.277   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.477  -6.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.148  -3.423   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.176  -2.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.559  -2.782   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.298  -5.345   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.778  -4.918   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.888  -5.986   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.656  -2.355   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.449  -1.714   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.929  -6.840   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.518  -7.481   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.367  -5.558   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       8.888  -0.433   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      10.737  -4.064   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7   24                                                  
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    3   13   25                                                  
CONECT    8    4   14                                                       
CONECT    9    5   14                                                       
CONECT   10   13   15                                                       
CONECT   11   15   16                                                       
CONECT   12    1    6   23                                                  
CONECT   13    7   10   17                                                  
CONECT   14    8    9   19                                                  
CONECT   15   10   11   20                                                  
CONECT   16   11   17   21                                                  
CONECT   17   13   16   18                                                  
CONECT   18   17   22   23                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23   12   18                                                       
CONECT   24    3                                                            
CONECT   25    7                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0031752
HETATM    1  C1  UNL     1      -0.855   3.325  -0.785  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.073   1.836  -0.619  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.584   1.681  -0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.848   0.608   0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.744  -0.444   0.071  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.125  -1.778  -0.083  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.264  -2.408  -1.123  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.325  -2.395   1.000  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.141  -3.162   0.440  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.001  -2.152   0.298  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.095  -1.631  -1.048  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.032  -0.795  -1.436  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.108  -0.239  -0.652  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.412  -0.573  -1.089  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.553  -0.120  -0.498  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.807  -0.480  -0.966  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.472   0.710   0.582  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.229   1.070   1.048  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.169   1.913   2.146  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.035   0.604   0.440  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.777   1.112   1.000  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.864   1.464   2.218  1.00  0.00           O  
HETATM   23  O5  UNL     1      -0.424   1.244   0.394  1.00  0.00           O  
HETATM   24  H1  UNL     1      -0.608   3.703   0.251  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.750   3.864  -1.098  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.044   3.548  -1.392  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.843   1.369  -1.625  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.946   2.656  -0.008  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.124   1.456  -1.315  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.936   0.238   1.123  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.433   1.091   1.497  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.058  -0.092  -0.958  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.713  -0.513   0.631  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.953  -1.666   1.749  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.930  -3.149   1.559  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.388  -3.580  -0.540  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.814  -3.969   1.143  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.214  -1.377   1.028  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.934  -2.652   0.659  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.669  -1.960  -1.775  1.00  0.00           H  
HETATM   41  H18 UNL     1       0.996  -0.514  -2.541  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.566  -1.217  -1.976  1.00  0.00           H  
HETATM   43  H20 UNL     1       6.310   0.050  -1.671  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.346   1.091   1.082  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.012   2.235   2.565  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   23   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7    8
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   14   20
CONECT   14   15   42
CONECT   15   16   17   17
CONECT   16   43
CONECT   17   18   44
CONECT   18   19   20   20
CONECT   19   45
CONECT   20   21
CONECT   21   22   22   23
END

HMDB0031752
     RDKit          3D
(S,E)-Zearalenone
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.8546    3.3250   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.8355   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.6812   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484    0.6085    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.4445    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -1.7783   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -2.4075   -1.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -2.3955    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -3.1616    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -2.1524    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.6307   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.7954   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.2386   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -0.5734   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -0.1201   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -0.4801   -0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718    0.7096    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294    1.0695    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    1.9131    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.6036    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    1.1119    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    1.4640    2.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236    1.2437    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    3.7028    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    3.8638   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    3.5478   -1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.3692   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462    2.6565   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235    1.4564   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.2380    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    1.0911    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583   -0.0916   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.5128    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.6663    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -3.1492    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -3.5801   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -3.9689    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.3768    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.6521    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.9603   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.5142   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -1.2170   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0503   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    1.0914    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120    2.2347    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Zearalenone	HMDB

Chemical Formula

C₁₈H₂₂O₅

Average Molecular Weight

318.3643

Monoisotopic Molecular Weight

318.146723814

IUPAC Name

14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

Traditional Name

zearalenone

CAS Registry Number

17924-92-4

SMILES

[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1

InChI Identifier

InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+

InChI Key

MBMQEIFVQACCCH-XVNBXDOJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Zearalenones

Direct Parent

Zearalenones

Alternative Parents

Substituents

Zearalenone-skeleton
Dihydroxybenzoic acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	164 - 165 °C	Not Available
Boiling Point	600.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	31.76 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.830 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.04	ALOGPS
logP	4.37	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.34 m³·mol⁻¹	ChemAxon
Polarizability	33.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.249	30932474
DeepCCS	[M-H]-	174.853	30932474
DeepCCS	[M-2H]-	208.57	30932474
DeepCCS	[M+Na]+	183.557	30932474
AllCCS	[M+H]+	178.5	32859911
AllCCS	[M+H-H2O]+	175.0	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S,E)-Zearalenone	[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1	3835.5	Standard polar	33892256
(S,E)-Zearalenone	[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1	2766.0	Standard non polar	33892256
(S,E)-Zearalenone	[H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1	2778.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S,E)-Zearalenone,1TMS,isomer #1	CC1CCCC(=O)CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)O1	2824.8	Semi standard non polar	33892256
(S,E)-Zearalenone,1TMS,isomer #2	CC1CCCC(=O)CCC/C=C\C2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O1	2802.5	Semi standard non polar	33892256
(S,E)-Zearalenone,1TMS,isomer #3	CC1CCCC(O[Si](C)(C)C)=CCC/C=C\C2=CC(O)=CC(O)=C2C(=O)O1	2820.8	Semi standard non polar	33892256
(S,E)-Zearalenone,1TMS,isomer #4	CC1CCC=C(O[Si](C)(C)C)CCC/C=C\C2=CC(O)=CC(O)=C2C(=O)O1	2823.7	Semi standard non polar	33892256
(S,E)-Zearalenone,2TMS,isomer #1	CC1CCCC(=O)CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2875.5	Semi standard non polar	33892256
(S,E)-Zearalenone,2TMS,isomer #2	CC1CCCC(O[Si](C)(C)C)=CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)O1	2864.2	Semi standard non polar	33892256
(S,E)-Zearalenone,2TMS,isomer #3	CC1CCC=C(O[Si](C)(C)C)CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)O1	2863.7	Semi standard non polar	33892256
(S,E)-Zearalenone,2TMS,isomer #4	CC1CCCC(O[Si](C)(C)C)=CCC/C=C\C2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O1	2814.3	Semi standard non polar	33892256
(S,E)-Zearalenone,2TMS,isomer #5	CC1CCC=C(O[Si](C)(C)C)CCC/C=C\C2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O1	2814.8	Semi standard non polar	33892256
(S,E)-Zearalenone,3TMS,isomer #1	CC1CCCC(O[Si](C)(C)C)=CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2894.1	Semi standard non polar	33892256
(S,E)-Zearalenone,3TMS,isomer #1	CC1CCCC(O[Si](C)(C)C)=CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2797.4	Standard non polar	33892256
(S,E)-Zearalenone,3TMS,isomer #2	CC1CCC=C(O[Si](C)(C)C)CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2892.8	Semi standard non polar	33892256
(S,E)-Zearalenone,3TMS,isomer #2	CC1CCC=C(O[Si](C)(C)C)CCC/C=C\C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2795.7	Standard non polar	33892256
(S,E)-Zearalenone,1TBDMS,isomer #1	CC1CCCC(=O)CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3065.6	Semi standard non polar	33892256
(S,E)-Zearalenone,1TBDMS,isomer #2	CC1CCCC(=O)CCC/C=C\C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3048.2	Semi standard non polar	33892256
(S,E)-Zearalenone,1TBDMS,isomer #3	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C\C2=CC(O)=CC(O)=C2C(=O)O1	3064.1	Semi standard non polar	33892256
(S,E)-Zearalenone,1TBDMS,isomer #4	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C\C2=CC(O)=CC(O)=C2C(=O)O1	3058.6	Semi standard non polar	33892256
(S,E)-Zearalenone,2TBDMS,isomer #1	CC1CCCC(=O)CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3353.8	Semi standard non polar	33892256
(S,E)-Zearalenone,2TBDMS,isomer #2	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3346.0	Semi standard non polar	33892256
(S,E)-Zearalenone,2TBDMS,isomer #3	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3342.9	Semi standard non polar	33892256
(S,E)-Zearalenone,2TBDMS,isomer #4	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C\C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3297.1	Semi standard non polar	33892256
(S,E)-Zearalenone,2TBDMS,isomer #5	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C\C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3292.9	Semi standard non polar	33892256
(S,E)-Zearalenone,3TBDMS,isomer #1	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3588.6	Semi standard non polar	33892256
(S,E)-Zearalenone,3TBDMS,isomer #1	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3315.5	Standard non polar	33892256
(S,E)-Zearalenone,3TBDMS,isomer #2	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3575.1	Semi standard non polar	33892256
(S,E)-Zearalenone,3TBDMS,isomer #2	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3318.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S,E)-Zearalenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0079000000-cf44e7bb4ee64f0d3896	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S,E)-Zearalenone GC-MS (2 TMS) - 70eV, Positive	splash10-0002-3309400000-ce2bcf4d245aeb4d31c6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S,E)-Zearalenone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S,E)-Zearalenone 20V, Positive-QTOF	splash10-01q0-0790000000-1fa65f0617c0400cecbd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S,E)-Zearalenone 10V, Positive-QTOF	splash10-0159-0595000000-386809f17d0b284e91cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S,E)-Zearalenone 40V, Positive-QTOF	splash10-03ds-0930000000-ef0a9994f660c09205d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S,E)-Zearalenone 10V, Negative-QTOF	splash10-014i-0049000000-df1eb225ba0f54468443	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S,E)-Zearalenone 20V, Negative-QTOF	splash10-0159-0596000000-79fff53bb8f3c134d581	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (S,E)-Zearalenone 40V, Negative-QTOF	splash10-0159-0960000000-954fc7b9e1e052697b57	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 10V, Positive-QTOF	splash10-014i-0119000000-48d711133498a6faf23f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 20V, Positive-QTOF	splash10-0gb9-6895000000-f3d9bc525746ba2954cf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 40V, Positive-QTOF	splash10-0kcs-9620000000-783b8e8c5d4ee960a711	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 10V, Negative-QTOF	splash10-014i-0019000000-03d83983a9b52c36a2a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 20V, Negative-QTOF	splash10-014i-0249000000-ff5f3e61569739257ebd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 40V, Negative-QTOF	splash10-014i-3290000000-c2a1bce9e404b58870ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 10V, Negative-QTOF	splash10-014i-0009000000-d6724d5f96d12393720c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 20V, Negative-QTOF	splash10-014i-0019000000-7a1a5135e5cb69209621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 40V, Negative-QTOF	splash10-017m-3092000000-e206b0e721ac4d51ea06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 10V, Positive-QTOF	splash10-0udi-0009000000-fe790e008da0a36805e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 20V, Positive-QTOF	splash10-0udi-0029000000-44386a824121853a7886	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S,E)-Zearalenone 40V, Positive-QTOF	splash10-001j-0090000000-e59ee8f254acdf25aa99	2021-09-22	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5375083

PDB ID

Not Available

ChEBI ID

175078

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1297381

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 (S,E)-Zearalenone (HMDB0031752)

MOL for HMDB0031752 ((S,E)-Zearalenone)

3D MOL for HMDB0031752 ((S,E)-Zearalenone)

3D SDF for HMDB0031752 ((S,E)-Zearalenone)

3D-SDF for HMDB0031752 ((S,E)-Zearalenone)

PDB for HMDB0031752 ((S,E)-Zearalenone)

3D PDB for HMDB0031752 ((S,E)-Zearalenone)

SMILES for HMDB0031752 ((S,E)-Zearalenone)

INCHI for HMDB0031752 ((S,E)-Zearalenone)

Structure for HMDB0031752 ((S,E)-Zearalenone)

3D Structure for HMDB0031752 ((S,E)-Zearalenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra