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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:22:18 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033623

Secondary Accession Numbers

HMDB33623

Metabolite Identification

Common Name

Zearalenone 4-sulfate

Description

Zearalenone 4-sulfate belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. Based on a literature review very few articles have been published on Zearalenone 4-sulfate.

Structure

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


  Mrv0541 05061307142D          

 27 28  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
    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
    0.7981   -1.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.9399    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
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.1472    0.0000 S   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 16  1  0  0  0  0
 21 18  2  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  2  0  0  0  0
 27 26  1  0  0  0  0
M  END

HMDB0033623
     RDKit          3D
Zearalenone 4-sulfate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.3807    2.1820   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.1262    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    1.6408    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    0.6845    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.1979   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -1.6066   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -2.1843    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -2.3340   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -2.6312   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -2.2837   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.5402    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.7885    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.5032    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.5234   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.6042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    0.5227   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    0.5215   -0.0107 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4088   -0.2409    1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116    1.9229    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -0.2120   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.8088   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.8928    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    3.1882    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.7421    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    1.0229    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.8052    2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.6199    1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    2.6187   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.7744   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    2.9644   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    0.2838   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.8888    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.5993    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.0844    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.3131    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -0.2577   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    0.2127   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -3.2836   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -1.7417   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -3.7581    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.2421    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.2317   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -2.8574   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -3.5430    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -2.3131    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.4607   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -0.9862   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.7186   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    3.9780    0.3300 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
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
M  END


  Mrv0541 05061307142D          

 27 28  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
    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
    0.7981   -1.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620   -0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -1.9399    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
    2.3834   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -1.1472    0.0000 S   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 16  1  0  0  0  0
 21 18  2  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033623

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC(=O)CCC\C=C\C2=CC(OS(O)(=O)=O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+

> <INCHI_KEY>
GQAJNGUAQKYPCH-XVNBXDOJSA-N

> <FORMULA>
C18H22O8S

> <MOLECULAR_WEIGHT>
398.427

> <EXACT_MASS>
398.10353837

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.52954706960805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
3.898852259333332

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.122124724623504

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.27997563630296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380882773470696

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
98.33129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033623
     RDKit          3D
Zearalenone 4-sulfate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.3807    2.1820   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.1262    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    1.6408    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    0.6845    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.1979   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -1.6066   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -2.1843    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -2.3340   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -2.6312   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -2.2837   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.5402    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.7885    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.5032    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.5234   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.6042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    0.5227   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    0.5215   -0.0107 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4088   -0.2409    1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116    1.9229    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -0.2120   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.8088   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.8928    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    3.1882    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.7421    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    1.0229    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.8052    2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.6199    1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    2.6187   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.7744   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    2.9644   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    0.2838   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.8888    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.5993    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.0844    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.3131    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -0.2577   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    0.2127   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -3.2836   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -1.7417   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -3.7581    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.2421    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.2317   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -2.8574   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -3.5430    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -2.3131    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.4607   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -0.9862   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.7186   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    3.9780    0.3300 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
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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       5.929  -6.840   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.518  -7.480   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.490  -2.569   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.542  -0.662   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.397  -3.621   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.367  -5.559   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.449  -1.714   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0       2.969  -2.141   0.000  0.00  0.00           S+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   25                                                  
CONECT   13    7   10   17                                                  
CONECT   14    8    9   19                                                  
CONECT   15   10   11   26                                                  
CONECT   16   11   17   20                                                  
CONECT   17   13   16   18                                                  
CONECT   18   17   21   25                                                  
CONECT   19   14                                                            
CONECT   20   16                                                            
CONECT   21   18                                                            
CONECT   22   27                                                            
CONECT   23   27                                                            
CONECT   24   27                                                            
CONECT   25   12   18                                                       
CONECT   26   15   27                                                       
CONECT   27   22   23   24   26                                             
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0033623
HETATM    1  C1  UNL     1      -1.381   2.182  -0.853  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.970   1.126   0.054  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.269   1.641   0.597  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.407   0.684   0.558  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.496  -0.198  -0.645  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.141  -1.607  -0.326  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.810  -2.184   0.512  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.016  -2.334  -0.978  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.911  -2.631  -0.007  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.538  -2.284  -0.517  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.507  -2.540   0.501  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.503  -1.788   0.857  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.035  -0.503   0.509  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.326  -0.523  -0.087  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.017   0.604  -0.439  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.293   0.523  -1.030  1.00  0.00           O  
HETATM   17  S1  UNL     1       6.638   0.522  -0.011  1.00  0.00           S  
HETATM   18  O3  UNL     1       6.409  -0.241   1.260  1.00  0.00           O  
HETATM   19  O4  UNL     1       7.112   1.923   0.309  1.00  0.00           O  
HETATM   20  O5  UNL     1       7.946  -0.212  -0.798  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.416   1.809  -0.193  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.176   1.893   0.380  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.663   3.188   0.592  1.00  0.00           O  
HETATM   24  C17 UNL     1       1.451   0.742   0.745  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.174   1.023   1.359  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.259   1.805   2.419  1.00  0.00           O  
HETATM   27  O8  UNL     1      -1.089   0.620   1.032  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.253   2.619  -1.405  1.00  0.00           H  
HETATM   29  H2  UNL     1      -0.697   1.774  -1.596  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.944   2.964  -0.181  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.225   0.284  -0.615  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.093   1.889   1.681  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.563   2.599   0.112  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.427   0.084   1.499  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.349   1.313   0.613  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.587  -0.258  -0.967  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.986   0.213  -1.528  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.436  -3.284  -1.343  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.647  -1.742  -1.870  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.884  -3.758   0.134  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.082  -2.242   1.024  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.494  -1.232  -0.802  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.315  -2.857  -1.461  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.344  -3.543   0.991  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.159  -2.313   1.636  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.854  -1.461  -0.277  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.588  -0.986  -1.306  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.953   2.719  -0.468  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.187   3.978   0.330  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    7    8
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   42   43
CONECT   11   12   12   44
CONECT   12   13   45
CONECT   13   14   14   24
CONECT   14   15   46
CONECT   15   16   21   21
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   47
CONECT   21   22   48
CONECT   22   23   24   24
CONECT   23   49
CONECT   24   25
CONECT   25   26   26   27
END

HMDB0033623
     RDKit          3D
Zearalenone 4-sulfate
 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.3807    2.1820   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700    1.1262    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    1.6408    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067    0.6845    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.1979   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -1.6066   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101   -2.1843    0.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -2.3340   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -2.6312   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -2.2837   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065   -2.5402    0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.7885    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.5032    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.5234   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.6042   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927    0.5227   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379    0.5215   -0.0107 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4088   -0.2409    1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116    1.9229    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9464   -0.2120   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158    1.8088   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    1.8928    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630    3.1882    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.7421    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    1.0229    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    1.8052    2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    0.6199    1.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    2.6187   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970    1.7744   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    2.9644   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    0.2838   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.8888    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630    2.5993    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.0844    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486    1.3131    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5870   -0.2577   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    0.2127   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363   -3.2836   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -1.7417   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -3.7581    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824   -2.2421    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -1.2317   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153   -2.8574   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -3.5430    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588   -2.3131    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535   -1.4607   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5885   -0.9862   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    2.7186   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    3.9780    0.3300 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
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27  2  1  0
 24 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 14 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Zearalenone 4-sulfuric acid	Generator
Zearalenone 4-sulphate	Generator
Zearalenone 4-sulphuric acid	Generator
Zearalenone-4-sulfate	HMDB
Zearalenone-4-sulphate	HMDB
(16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonate	HMDB
(16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulphonate	HMDB
(16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulphonic acid	HMDB

Chemical Formula

C₁₈H₂₂O₈S

Average Molecular Weight

398.427

Monoisotopic Molecular Weight

398.10353837

IUPAC Name

(16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid

Traditional Name

(16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl)oxidanesulfonic acid

CAS Registry Number

132505-04-5

SMILES

CC1CCCC(=O)CCC\C=C\C2=CC(OS(O)(=O)=O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C18H22O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+

InChI Key

GQAJNGUAQKYPCH-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
Arylsulfate
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Sulfate-ester
Organic sulfuric acid or derivatives
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033623)
Cytoplasm (HMDB: HMDB0033623)

Source

Endogenous

Endogenous (HMDB: HMDB0033623)

Plant

Plant (HMDB: HMDB0033623)

Exogenous

Food

Food (HMDB: HMDB0033623)

Not Available

Nutrient (HMDB: HMDB0033623)

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	0.12 g/L	ALOGPS
logP	0.47	ALOGPS
logP	3.9	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.33 m³·mol⁻¹	ChemAxon
Polarizability	39.53 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]+	193.053	30932474
DeepCCS	[M-H]-	190.018	30932474
DeepCCS	[M-2H]-	225.44	30932474
DeepCCS	[M+Na]+	201.72	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	194.8	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zearalenone 4-sulfate	CC1CCCC(=O)CCC\C=C\C2=CC(OS(O)(=O)=O)=CC(O)=C2C(=O)O1	4686.9	Standard polar	33892256
Zearalenone 4-sulfate	CC1CCCC(=O)CCC\C=C\C2=CC(OS(O)(=O)=O)=CC(O)=C2C(=O)O1	2986.7	Standard non polar	33892256
Zearalenone 4-sulfate	CC1CCCC(=O)CCC\C=C\C2=CC(OS(O)(=O)=O)=CC(O)=C2C(=O)O1	3158.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Zearalenone 4-sulfate,1TMS,isomer #1	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C2C(=O)O1	3292.8	Semi standard non polar	33892256
Zearalenone 4-sulfate,1TMS,isomer #2	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C2C(=O)O1	3282.7	Semi standard non polar	33892256
Zearalenone 4-sulfate,1TMS,isomer #3	CC1CCCC(O[Si](C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O)=C2C(=O)O1	3296.1	Semi standard non polar	33892256
Zearalenone 4-sulfate,1TMS,isomer #4	CC1CCC=C(O[Si](C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O)=C2C(=O)O1	3296.1	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #1	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3333.4	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #1	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3227.7	Standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #2	CC1CCCC(O[Si](C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C2C(=O)O1	3289.3	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #2	CC1CCCC(O[Si](C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C2C(=O)O1	3143.6	Standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #3	CC1CCC=C(O[Si](C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C2C(=O)O1	3291.4	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #3	CC1CCC=C(O[Si](C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C)=C2C(=O)O1	3137.3	Standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #4	CC1CCCC(O[Si](C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C2C(=O)O1	3283.0	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #4	CC1CCCC(O[Si](C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C2C(=O)O1	3196.7	Standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #5	CC1CCC=C(O[Si](C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C2C(=O)O1	3278.7	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TMS,isomer #5	CC1CCC=C(O[Si](C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O)=C2C(=O)O1	3186.7	Standard non polar	33892256
Zearalenone 4-sulfate,3TMS,isomer #1	CC1CCCC(O[Si](C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3320.8	Semi standard non polar	33892256
Zearalenone 4-sulfate,3TMS,isomer #1	CC1CCCC(O[Si](C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3303.2	Standard non polar	33892256
Zearalenone 4-sulfate,3TMS,isomer #2	CC1CCC=C(O[Si](C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3312.3	Semi standard non polar	33892256
Zearalenone 4-sulfate,3TMS,isomer #2	CC1CCC=C(O[Si](C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3293.2	Standard non polar	33892256
Zearalenone 4-sulfate,1TBDMS,isomer #1	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3545.7	Semi standard non polar	33892256
Zearalenone 4-sulfate,1TBDMS,isomer #2	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3510.5	Semi standard non polar	33892256
Zearalenone 4-sulfate,1TBDMS,isomer #3	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O)=C2C(=O)O1	3541.4	Semi standard non polar	33892256
Zearalenone 4-sulfate,1TBDMS,isomer #4	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O)=C2C(=O)O1	3539.0	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #1	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3797.6	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #1	CC1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3733.5	Standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #2	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3807.6	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #2	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3561.0	Standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #3	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3796.4	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #3	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3553.0	Standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #4	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3764.4	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #4	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3644.4	Standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #5	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3753.6	Semi standard non polar	33892256
Zearalenone 4-sulfate,2TBDMS,isomer #5	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O)=C2C(=O)O1	3627.6	Standard non polar	33892256
Zearalenone 4-sulfate,3TBDMS,isomer #1	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	4001.2	Semi standard non polar	33892256
Zearalenone 4-sulfate,3TBDMS,isomer #1	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3976.2	Standard non polar	33892256
Zearalenone 4-sulfate,3TBDMS,isomer #2	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3981.9	Semi standard non polar	33892256
Zearalenone 4-sulfate,3TBDMS,isomer #2	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCC/C=C/C2=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3957.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zearalenone 4-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-0029000000-bd2c9dd9781d93aeecdb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zearalenone 4-sulfate GC-MS (1 TMS) - 70eV, Positive	splash10-074j-4209400000-6e450ed33e7fae36f95e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zearalenone 4-sulfate 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 - Zearalenone 4-sulfate 10V, Positive-QTOF	splash10-0002-0009000000-bf57d3f04996dc81334d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 20V, Positive-QTOF	splash10-0gc0-3109000000-6136771fa1fffe452f8c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 40V, Positive-QTOF	splash10-0bu1-9241000000-dbfb030038afcc3931ad	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 10V, Negative-QTOF	splash10-0002-0009000000-5431eb99b5105f704795	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 20V, Negative-QTOF	splash10-014j-0019000000-6b5f29a985b4a844e9d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 40V, Negative-QTOF	splash10-01pt-3091000000-eae025faf1a2e6aec022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 10V, Negative-QTOF	splash10-0002-0009000000-767631fa716e2ed066ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 20V, Negative-QTOF	splash10-0002-6009000000-6e7527a2143a4c5af67f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 40V, Negative-QTOF	splash10-0002-9010000000-ce948dc2dd97fdc309e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 10V, Positive-QTOF	splash10-001j-0009000000-3ab8824ed2a266772ebc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 20V, Positive-QTOF	splash10-001i-0009000000-01da166699e351791338	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zearalenone 4-sulfate 40V, Positive-QTOF	splash10-001i-2091000000-be480fe198d4b0a3efa0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011711

KNApSAcK ID

C00057851

Chemspider ID

22369969

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45359500

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 Zearalenone 4-sulfate (HMDB0033623)

MOL for HMDB0033623 (Zearalenone 4-sulfate)

3D MOL for HMDB0033623 (Zearalenone 4-sulfate)

3D SDF for HMDB0033623 (Zearalenone 4-sulfate)

3D-SDF for HMDB0033623 (Zearalenone 4-sulfate)

PDB for HMDB0033623 (Zearalenone 4-sulfate)

3D PDB for HMDB0033623 (Zearalenone 4-sulfate)

SMILES for HMDB0033623 (Zearalenone 4-sulfate)

INCHI for HMDB0033623 (Zearalenone 4-sulfate)

Structure for HMDB0033623 (Zearalenone 4-sulfate)

3D Structure for HMDB0033623 (Zearalenone 4-sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra