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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:02:43 UTC

Update Date

2021-09-26 22:56:28 UTC

HMDB ID

HMDB0247027

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5Z-7-Oxozeaenol

Description

FR 148083; L 783279, also known as F152A1 compound, 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 FR 148083; L 783279. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5z-7-oxozeaenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5Z-7-Oxozeaenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171523022D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END

HMDB0247027
     RDKit          3D
5Z-7-Oxozeaenol
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.3736   -2.9608    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -1.6322    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -0.7993    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.5097    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.3290    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.6399    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    0.8553   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.4605   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.2605   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -1.1324   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -1.5205   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.3670    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.5334    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -2.9342    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.8937    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.8491    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    0.2772    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.0146    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.7081   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.1869   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.4747   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    2.0179   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    3.4654   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.7733   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    1.8765   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    3.0813   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -3.5846    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -2.9627   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -3.4069    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035    0.8721    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    2.9899    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -2.2896   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.4207   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -2.0086   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -0.4226    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -2.2377    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.2613   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -3.3465   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -0.5262    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -2.1496    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    0.6266   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.4243   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.5755   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    2.2412   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.5357    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    3.6033   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    3.8123    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    4.0699   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  9  3  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END

  Mrv1533004171523022D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247027

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=C1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3

> <INCHI_KEY>
NEQZWEXWOFPKOT-UHFFFAOYSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.650080956840554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.571913623666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.420991135190835

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.592829136281829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2531687003337586

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.76880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247027
     RDKit          3D
5Z-7-Oxozeaenol
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.3736   -2.9608    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -1.6322    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -0.7993    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.5097    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.3290    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.6399    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    0.8553   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.4605   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.2605   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -1.1324   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -1.5205   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.3670    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.5334    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -2.9342    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.8937    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.8491    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    0.2772    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.0146    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.7081   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.1869   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.4747   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    2.0179   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    3.4654   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.7733   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    1.8765   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    3.0813   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -3.5846    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -2.9627   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -3.4069    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035    0.8721    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    2.9899    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -2.2896   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.4207   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -2.0086   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -0.4226    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -2.2377    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.2613   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -3.3465   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -0.5262    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -2.1496    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    0.6266   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.4243   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.5755   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    2.2412   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.5357    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    3.6033   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    3.8123    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    4.0699   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  9  3  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    7   26                                                  
CONECT   26   25    3                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0247027
HETATM    1  C1  UNL     1      -5.374  -2.961   0.402  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.401  -1.632   0.873  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.322  -0.799   0.519  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.273   0.510   0.939  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.213   1.329   0.590  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.269   2.640   1.071  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.159   0.855  -0.198  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.181  -0.461  -0.630  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.290  -1.261  -0.249  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.169  -1.132  -1.413  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.051  -1.521  -1.120  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.740  -1.367   0.171  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.218  -1.533   0.040  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.473  -2.934   0.119  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.924  -0.894   1.184  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.637  -1.849   1.922  1.00  0.00           O  
HETATM   17  C13 UNL     1       3.752   0.277   0.861  1.00  0.00           C  
HETATM   18  O5  UNL     1       4.078   1.015   1.870  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.249   0.708  -0.428  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.630   1.187  -1.460  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.235   1.475  -1.726  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.417   2.018  -0.567  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.870   3.465  -0.416  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.124   1.773  -0.836  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.159   1.877  -0.581  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.713   3.081  -0.669  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.172  -3.585   0.828  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.379  -2.963  -0.710  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.408  -3.407   0.781  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.104   0.872   1.558  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.004   2.990   1.628  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.390  -2.290  -0.589  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.519  -1.421  -2.432  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.633  -2.009  -1.921  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.505  -0.423   0.675  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.369  -2.238   0.825  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.610  -1.261  -0.948  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.445  -3.346  -0.774  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.139  -0.526   1.907  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.377  -2.150   1.341  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.374   0.627  -0.551  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.295   1.424  -2.344  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.723   0.576  -2.102  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.133   2.241  -2.566  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.716   1.536   0.376  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.917   3.603  -0.716  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.664   3.812   0.623  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.199   4.070  -1.069  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    7    7
CONECT    6   31
CONECT    7    8   25
CONECT    8    9    9   10
CONECT    9   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   35   36
CONECT   13   14   15   37
CONECT   14   38
CONECT   15   16   17   39
CONECT   16   40
CONECT   17   18   18   19
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   43   44
CONECT   22   23   24   45
CONECT   23   46   47   48
CONECT   24   25
CONECT   25   26   26
END

HMDB0247027
     RDKit          3D
5Z-7-Oxozeaenol
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.3736   -2.9608    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011   -1.6322    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -0.7993    0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.5097    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.3290    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.6399    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    0.8553   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.4605   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903   -1.2605   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -1.1324   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -1.5205   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -1.3670    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.5334    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -2.9342    0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.8937    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.8491    1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    0.2772    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.0146    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.7081   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    1.1869   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.4747   -1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    2.0179   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    3.4654   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.7733   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588    1.8765   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    3.0813   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -3.5846    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -2.9627   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -3.4069    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1035    0.8721    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042    2.9899    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -2.2896   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.4207   -2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -2.0086   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -0.4226    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687   -2.2377    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -1.2613   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -3.3465   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390   -0.5262    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -2.1496    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745    0.6266   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.4243   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    0.5755   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    2.2412   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.5357    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    3.6033   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    3.8123    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    4.0699   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
  9  3  1  0
 25  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
F152a1 Compound	MeSH
8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-benzo(c)(1)oxacyclotetradecine-1,7(8H)-dione	MeSH

Chemical Formula

C₁₉H₂₂O₇

Average Molecular Weight

362.378

Monoisotopic Molecular Weight

362.136553048

IUPAC Name

8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

Traditional Name

8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=C1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O

InChI Identifier

InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3

InChI Key

NEQZWEXWOFPKOT-UHFFFAOYSA-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
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Cyclic ketone
1,2-diol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Ether
Oxacycle
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.75	ALOGPS
logP	2.57	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.77 m³·mol⁻¹	ChemAxon
Polarizability	36.65 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]+	185.994	30932474
DeepCCS	[M-H]-	183.636	30932474
DeepCCS	[M-2H]-	217.656	30932474
DeepCCS	[M+Na]+	192.883	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5Z-7-Oxozeaenol	COC1=CC(O)=C2C(=C1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O	4499.1	Standard polar	33892256
5Z-7-Oxozeaenol	COC1=CC(O)=C2C(=C1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O	2992.1	Standard non polar	33892256
5Z-7-Oxozeaenol	COC1=CC(O)=C2C(=C1)C=CCC(O)C(O)C(=O)C=CCC(C)OC2=O	2899.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5Z-7-Oxozeaenol,4TMS,isomer #1	COC1=CC2=C(C(=O)OC(C)CC=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC=C2)C(O[Si](C)(C)C)=C1	3147.4	Semi standard non polar	33892256
5Z-7-Oxozeaenol,4TMS,isomer #1	COC1=CC2=C(C(=O)OC(C)CC=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC=C2)C(O[Si](C)(C)C)=C1	3022.8	Standard non polar	33892256
5Z-7-Oxozeaenol,4TMS,isomer #1	COC1=CC2=C(C(=O)OC(C)CC=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC=C2)C(O[Si](C)(C)C)=C1	3798.0	Standard polar	33892256
5Z-7-Oxozeaenol,4TBDMS,isomer #1	COC1=CC2=C(C(=O)OC(C)CC=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3971.4	Semi standard non polar	33892256
5Z-7-Oxozeaenol,4TBDMS,isomer #1	COC1=CC2=C(C(=O)OC(C)CC=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3665.7	Standard non polar	33892256
5Z-7-Oxozeaenol,4TBDMS,isomer #1	COC1=CC2=C(C(=O)OC(C)CC=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	4049.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-0009000000-19b6cca1ca8aae1b5ca9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5Z-7-Oxozeaenol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	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 - 5Z-7-Oxozeaenol 10V, Positive-QTOF	splash10-03dj-0009000000-b3d91905689935686dac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-7-Oxozeaenol 20V, Positive-QTOF	splash10-03dj-0009000000-fcd7973c91191fa61329	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-7-Oxozeaenol 40V, Positive-QTOF	splash10-004i-0039000000-3b107c8e93db48948ce8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-7-Oxozeaenol 10V, Negative-QTOF	splash10-03dl-0009000000-d1cd123fcadcdf390b32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-7-Oxozeaenol 20V, Negative-QTOF	splash10-002f-0009000000-371ded503b0a32ea9dff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5Z-7-Oxozeaenol 40V, Negative-QTOF	splash10-004i-3069000000-f14850b0763959afa56f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26540882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53442201

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5Z-7-Oxozeaenol (HMDB0247027)

MOL for HMDB0247027 (5Z-7-Oxozeaenol)

3D MOL for HMDB0247027 (5Z-7-Oxozeaenol)

3D SDF for HMDB0247027 (5Z-7-Oxozeaenol)

3D-SDF for HMDB0247027 (5Z-7-Oxozeaenol)

PDB for HMDB0247027 (5Z-7-Oxozeaenol)

3D PDB for HMDB0247027 (5Z-7-Oxozeaenol)

SMILES for HMDB0247027 (5Z-7-Oxozeaenol)

INCHI for HMDB0247027 (5Z-7-Oxozeaenol)

Structure for HMDB0247027 (5Z-7-Oxozeaenol)

3D Structure for HMDB0247027 (5Z-7-Oxozeaenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra