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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:42:00 UTC

Update Date

2021-09-14 15:19:50 UTC

HMDB ID

HMDB0041838

Secondary Accession Numbers

HMDB41838

Metabolite Identification

Common Name

beta-Zearalenol

Description

Beta-zearalenol is a nonsteroidal estrogen or mycoestrogen found in fungi belonging to the Fusarium genus including F. graminearum, F. culmorum, F. crookwellense, etc (PMID: 22095651 ), As a mycotoxin, beta-zearalenol is a widely distributed compound that contaminates many crops, grains, and other commodities (PMID: 30830360 ). Beta-zearalenol is the beta epimer of alpha-zearalenol. It is also a major hepatic metabolite of zearalenone (another mycotoxin). Zearalenone has two major metabolites, alpha and beta zearalenol which are produced in the liver by 3α-hydroxisteroid dehydrogenase and 3β-hydroxisteroid dehydrogenase (PMID: 30830360 ). Beta-zearalenol is formed mainly in the liver but also to a lesser extent in the intestines during first-pass metabolism. It contains a lactone ring in its structure and is structurally analogous to estrogen, thus it can bind to estrogen receptors, and causes hepatotoxic, hematotoxic, immunotoxic, genotoxic, teratogenic and carcinogenic effects on different animal species (PMID: 17045381 ). However, beta-zearalenol is somewhat less active estrogenically than alpha-zearalenol.

Structure

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

HMDB0041838
     RDKit          3D
beta-Zearalenol
 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.0314    3.3199   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    1.8786   -1.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4139    1.9322    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.6598    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.4698   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -0.8580    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1107   -0.6449    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.8553   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.4822   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.5937   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.3282   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.6775   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -0.9732   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -1.7315    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.2346    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.0019    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    0.0310    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.8137    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.0842    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3386    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.3449   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    2.4079   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.3660   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    4.0006   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    3.5297   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    3.3820   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.2414   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    2.9854    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.3192    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    1.5134    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    2.5369    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    0.5663    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    0.4445   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.3805    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.6888    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.8415   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -1.7506   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -0.8007    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.9698   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -2.8680    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -3.4993   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.7468   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -1.7559   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -2.7342    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -2.9399    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.4524    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    2.7386    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  1
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
M  END


  Mrv1652304062013052D          

 23 24  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  2  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  2  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
  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  1  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
 14 19  1  1  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
M  END
> <DATABASE_ID>
HMDB0041838

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/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/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m1/s1

> <INCHI_KEY>
FPQFYIAXQDXNOR-SXIUOJOQSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.3802

> <EXACT_MASS>
320.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.03747900751818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.166664804

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.383903089096375

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537725924169745

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452366966016095

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
89.36759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclotetradecin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041838
     RDKit          3D
beta-Zearalenol
 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.0314    3.3199   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    1.8786   -1.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4139    1.9322    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.6598    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.4698   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -0.8580    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1107   -0.6449    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.8553   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.4822   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.5937   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.3282   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.6775   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -0.9732   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -1.7315    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.2346    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.0019    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    0.0310    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.8137    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.0842    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3386    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.3449   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    2.4079   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.3660   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    4.0006   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    3.5297   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    3.3820   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.2414   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    2.9854    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.3192    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    1.5134    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    2.5369    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    0.5663    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    0.4445   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.3805    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.6888    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.8415   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -1.7506   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -0.8007    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.9698   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -2.8680    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -3.4993   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.7468   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -1.7559   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -2.7342    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -2.9399    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.4524    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    2.7386    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  1
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         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  -2.141   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       6.299  -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  -7.480   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.367  -5.559   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   12                                                       
CONECT    7    3   13                                                       
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                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0041838
HETATM    1  C1  UNL     1      -1.031   3.320  -1.541  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.881   1.879  -1.011  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.414   1.932   0.400  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.853   1.660   0.562  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.437   0.470  -0.100  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.076  -0.858   0.494  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.111  -0.645   1.477  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.546  -1.855  -0.545  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.111  -1.482  -0.783  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.139  -2.594  -0.825  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.026  -2.328  -1.655  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.150  -1.678  -1.407  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.655  -0.973  -0.242  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.547  -1.732   0.553  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.122  -1.235   1.693  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.003  -2.002   2.471  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.861   0.031   2.119  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.997   0.814   1.371  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.785   2.084   1.870  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.378   0.339   0.180  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.603   1.345  -0.555  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.396   2.408  -0.732  1.00  0.00           O  
HETATM   23  O5  UNL     1       0.353   1.366  -1.032  1.00  0.00           O  
HETATM   24  H1  UNL     1      -0.592   4.001  -0.804  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.075   3.530  -1.802  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.428   3.382  -2.466  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.592   1.241  -1.592  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.240   2.985   0.762  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.806   1.319   1.102  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.025   1.513   1.671  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.488   2.537   0.312  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.561   0.566   0.078  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.382   0.445  -1.204  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.916  -1.381   0.996  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.513  -0.689   2.402  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.575  -2.841  -0.072  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.108  -1.751  -1.467  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.736  -0.801   0.043  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.045  -0.970  -1.762  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.091  -2.868   0.231  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.708  -3.499  -1.198  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.926  -2.747  -2.690  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.928  -1.756  -2.254  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.861  -2.734   0.272  1.00  0.00           H  
HETATM   45  H22 UNL     1       5.220  -2.940   2.189  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.309   0.452   3.032  1.00  0.00           H  
HETATM   47  H24 UNL     1       2.185   2.739   1.460  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    8   34
CONECT    7   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   12   42
CONECT   12   13   43
CONECT   13   14   14   20
CONECT   14   15   44
CONECT   15   16   17   17
CONECT   16   45
CONECT   17   18   46
CONECT   18   19   20   20
CONECT   19   47
CONECT   20   21
CONECT   21   22   22   23
END

HMDB0041838
     RDKit          3D
beta-Zearalenol
 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.0314    3.3199   -1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814    1.8786   -1.0111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4139    1.9322    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.6598    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375    0.4698   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -0.8580    0.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1107   -0.6449    1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.8553   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -1.4822   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -2.5937   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.3282   -1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.6775   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -0.9732   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -1.7315    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218   -1.2346    1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.0019    2.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606    0.0310    2.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969    0.8137    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.0842    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.3386    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.3449   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    2.4079   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.3660   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    4.0006   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    3.5297   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284    3.3820   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.2414   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    2.9854    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060    1.3192    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    1.5134    1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    2.5369    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    0.5663    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822    0.4445   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165   -1.3805    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5133   -0.6888    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -2.8415   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -1.7506   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -0.8007    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453   -0.9698   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -2.8680    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -3.4993   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.7468   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -1.7559   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614   -2.7342    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -2.9399    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.4524    3.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    2.7386    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  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  6
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  1
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Zearalenol	Generator
Β-zearalenol	Generator
beta-trans-Zearalenol	HMDB
(3R,7R,11E)-7,14,16-Trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one	HMDB
alpha-Zearalenol, (cis)-isomer	HMDB
Zearalenol	HMDB
(-)-beta-Zearalenol	HMDB
3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one	HMDB
alpha-Zearalenol	HMDB
beta-Zearalenol	MeSH

Chemical Formula

C₁₈H₂₄O₅

Average Molecular Weight

320.3802

Monoisotopic Molecular Weight

320.162373878

IUPAC Name

(3R,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

Traditional Name

(3R,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-2-benzoxacyclotetradecin-1-one

CAS Registry Number

71030-11-0

SMILES

C[C@@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C18H24O5/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/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m1/s1

InChI Key

FPQFYIAXQDXNOR-SXIUOJOQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dihydroxybenzoic acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.15 g/L	ALOGPS
logP	3.27	ALOGPS
logP	4.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.37 m³·mol⁻¹	ChemAxon
Polarizability	35.04 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]+	172.327	30932474
DeepCCS	[M-H]-	169.969	30932474
DeepCCS	[M-2H]-	203.888	30932474
DeepCCS	[M+Na]+	179.525	30932474
AllCCS	[M+H]+	179.9	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Zearalenol	C[C@@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1	3927.0	Standard polar	33892256
beta-Zearalenol	C[C@@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1	2845.5	Standard non polar	33892256
beta-Zearalenol	C[C@@H]1CCC[C@H](O)CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1	2882.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Zearalenol,1TMS,isomer #1	C[C@@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O)=CC(O)=C2C(=O)O1	2813.5	Semi standard non polar	33892256
beta-Zearalenol,1TMS,isomer #2	C[C@@H]1CCC[C@H](O)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)O1	2855.2	Semi standard non polar	33892256
beta-Zearalenol,1TMS,isomer #3	C[C@@H]1CCC[C@H](O)CCC/C=C/C2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O1	2855.7	Semi standard non polar	33892256
beta-Zearalenol,2TMS,isomer #1	C[C@@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O)=C2C(=O)O1	2870.5	Semi standard non polar	33892256
beta-Zearalenol,2TMS,isomer #2	C[C@@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O)=CC(O[Si](C)(C)C)=C2C(=O)O1	2824.0	Semi standard non polar	33892256
beta-Zearalenol,2TMS,isomer #3	C[C@@H]1CCC[C@H](O)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2879.0	Semi standard non polar	33892256
beta-Zearalenol,3TMS,isomer #1	C[C@@H]1CCC[C@H](O[Si](C)(C)C)CCC/C=C/C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2907.5	Semi standard non polar	33892256
beta-Zearalenol,1TBDMS,isomer #1	C[C@@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(O)=CC(O)=C2C(=O)O1	3035.6	Semi standard non polar	33892256
beta-Zearalenol,1TBDMS,isomer #2	C[C@@H]1CCC[C@H](O)CCC/C=C/C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3082.3	Semi standard non polar	33892256
beta-Zearalenol,1TBDMS,isomer #3	C[C@@H]1CCC[C@H](O)CCC/C=C/C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3068.8	Semi standard non polar	33892256
beta-Zearalenol,2TBDMS,isomer #1	C[C@@H]1CCC[C@H](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	3323.4	Semi standard non polar	33892256
beta-Zearalenol,2TBDMS,isomer #2	C[C@@H]1CCC[C@H](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	3275.6	Semi standard non polar	33892256
beta-Zearalenol,2TBDMS,isomer #3	C[C@@H]1CCC[C@H](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	3320.9	Semi standard non polar	33892256
beta-Zearalenol,3TBDMS,isomer #1	C[C@@H]1CCC[C@H](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	3560.3	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 - beta-Zearalenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0049000000-a87e9d1011a2491c8ddb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Zearalenol GC-MS (3 TMS) - 70eV, Positive	splash10-0229-8500950000-f4d3c9bdf8d5f08d6cad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Zearalenol 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 - beta-Zearalenol 10V, Positive-QTOF	splash10-0uk9-0009000000-7c4b0f54561fc9fb00ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 20V, Positive-QTOF	splash10-0uk9-0019000000-0ddc6b67266db6bf948d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 40V, Positive-QTOF	splash10-0f9i-0091000000-c9b5c6dadc302f064937	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 10V, Negative-QTOF	splash10-014i-0009000000-4c7a5b7c318ba756101e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 20V, Negative-QTOF	splash10-014i-0009000000-238b579c178c4fdd9cae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 40V, Negative-QTOF	splash10-0uml-0093000000-e779329162fb1416b22a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 10V, Negative-QTOF	splash10-014i-0009000000-116f24373daa24d943ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 20V, Negative-QTOF	splash10-0udi-0009000000-65d407b0c8387d27535d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 40V, Negative-QTOF	splash10-0006-8091000000-fdac99a2354a0b46e9cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 10V, Positive-QTOF	splash10-0udi-0009000000-ab0d3e9427f8c5216001	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 20V, Positive-QTOF	splash10-0udi-0009000000-930d5de96dccc6bd3e83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Zearalenol 40V, Positive-QTOF	splash10-0pb9-1092000000-12d134b2e63ea616dcd9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB111672

KNApSAcK ID

Not Available

Chemspider ID

5908979

KEGG Compound ID

C14751

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Beta-Zearalenol

METLIN ID

Not Available

PubChem Compound

13932155

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

Thevis M, Fussholler G, Schanzer W: Zeranol: doping offence or mycotoxin? A case-related study. Drug Test Anal. 2011 Nov-Dec;3(11-12):777-83. doi: 10.1002/dta.352. Epub 2011 Nov 17. [PubMed:22095651 ]
Nittoli AC, Costantini S, Sorice A, Capone F, Ciarcia R, Marzocco S, Budillon A, Severino L: Effects of alpha-zearalenol on the metabolome of two breast cancer cell lines by 1H-NMR approach. Metabolomics. 2018 Feb 14;14(3):33. doi: 10.1007/s11306-018-1330-3. [PubMed:30830360 ]
Zinedine A, Soriano JM, Molto JC, Manes J: Review on the toxicity, occurrence, metabolism, detoxification, regulations and intake of zearalenone: an oestrogenic mycotoxin. Food Chem Toxicol. 2007 Jan;45(1):1-18. doi: 10.1016/j.fct.2006.07.030. Epub 2006 Aug 30. [PubMed:17045381 ]

Showing metabocard for beta-Zearalenol (HMDB0041838)

MOL for HMDB0041838 (beta-Zearalenol)

3D MOL for HMDB0041838 (beta-Zearalenol)

3D SDF for HMDB0041838 (beta-Zearalenol)

3D-SDF for HMDB0041838 (beta-Zearalenol)

PDB for HMDB0041838 (beta-Zearalenol)

3D PDB for HMDB0041838 (beta-Zearalenol)

SMILES for HMDB0041838 (beta-Zearalenol)

INCHI for HMDB0041838 (beta-Zearalenol)

Structure for HMDB0041838 (beta-Zearalenol)

3D Structure for HMDB0041838 (beta-Zearalenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra