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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:57:57 UTC

Update Date

2021-09-26 23:15:18 UTC

HMDB ID

HMDB0258416

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione

Description

14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione 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 a small amount of articles have been published on 14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (11s)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 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

HMDB0258416
     RDKit          3D
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.5162   -2.7510   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.4809   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.7883   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.6429    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    0.5966   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    1.8673   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    2.0171   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    3.0855   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.8187   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    3.1125    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.9934    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.2436   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.1218    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.1898   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.7649    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -0.6888   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -1.8537    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -1.9472    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -3.0806    1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.9792    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -1.2283    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -1.7205    2.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9771    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -3.3470   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -2.4927   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -3.3423   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.7422   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.5281    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -2.3467   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848   -0.8340   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -0.5821    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.4495   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.7234    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    3.8262   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    3.5259    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    3.4743   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.7475   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    4.0584   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    3.5275    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.8971    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.3961   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    1.0199   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -0.2086    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -2.6129    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -3.7521    2.1510 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
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  9 10  1  0
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 23  2  1  0
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 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
M  END


  Mrv1533004161519292D          

 23 24  0  0  0  0            999 V2000
    6.3466    0.2256    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
    6.7429   -1.1472    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
    8.1300   -1.4905    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
    8.5263   -2.8633    0.0000 O   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
    6.1484   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    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
    4.1668   -2.6345    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
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -2.5201    0.0000 O   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
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.4608    0.0000 O   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
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 O   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  1  0  0  0  0
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  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258416

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC(=O)CCCC=CC2=CC(O)=CC(O)=C2C(=O)O1

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

> <INCHI_KEY>
MBMQEIFVQACCCH-UHFFFAOYSA-N

> <FORMULA>
C18H22O5

> <MOLECULAR_WEIGHT>
318.369

> <EXACT_MASS>
318.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35567694793398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.374165605666666

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.383901133857439

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.537724054652303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.015715909368844

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
88.33949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zearalenone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258416
     RDKit          3D
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.5162   -2.7510   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.4809   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.7883   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.6429    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    0.5966   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    1.8673   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    2.0171   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    3.0855   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.8187   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    3.1125    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.9934    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.2436   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.1218    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.1898   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.7649    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -0.6888   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -1.8537    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -1.9472    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -3.0806    1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.9792    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -1.2283    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -1.7205    2.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9771    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -3.3470   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -2.4927   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -3.3423   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.7422   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9661    0.7234    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    3.8262   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2541    4.0584   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    3.5275    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.8971    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.3961   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    1.0199   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -0.2086    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -2.6129    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -3.7521    2.1510 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
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 17 18  1  0
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 18 20  2  0
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 21 23  1  0
 23  2  1  0
 20 13  1  0
  1 24  1  0
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  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.847   0.421   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      12.587  -2.142   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.066  -1.714   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.176  -2.782   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.806  -4.277   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.916  -5.345   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.327  -4.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.957  -6.199   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.477  -6.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.367  -5.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.888  -5.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.778  -4.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.298  -5.345   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.189  -4.277   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.709  -4.704   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.559  -2.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.038  -2.355   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.408  -0.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.148  -3.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.628  -2.996   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.737  -4.064   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.997  -1.501   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0258416
HETATM    1  C1  UNL     1      -0.516  -2.751  -0.908  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.161  -1.481  -0.327  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.607  -1.788  -0.151  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.517  -0.643   0.123  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.861   0.597  -0.317  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.578   1.867  -0.263  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.774   2.017  -0.147  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.721   3.086  -0.362  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.364   2.819  -0.920  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.267   3.112   0.018  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.634   1.993   0.383  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.470   1.244  -0.244  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.371   0.122   0.143  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.721   0.190  -0.283  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.655  -0.765   0.014  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.975  -0.689  -0.407  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.290  -1.854   0.761  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.971  -1.947   1.191  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.627  -3.081   1.959  1.00  0.00           O  
HETATM   20  C17 UNL     1       2.042  -0.979   0.884  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.661  -1.228   1.402  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.683  -1.721   2.568  1.00  0.00           O  
HETATM   23  O5  UNL     1      -0.487  -0.977   0.749  1.00  0.00           O  
HETATM   24  H1  UNL     1      -1.221  -3.347  -1.481  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.409  -2.493  -1.467  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.191  -3.342  -0.027  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.096  -0.742  -1.154  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.711  -2.528   0.696  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.994  -2.347  -1.038  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.485  -0.834  -0.336  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.698  -0.582   1.228  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.700   0.449  -1.428  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.966   0.723   0.282  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.235   3.826  -1.014  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.552   3.526   0.668  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.218   3.474  -1.840  1.00  0.00           H  
HETATM   37  H14 UNL     1      -1.196   1.748  -1.241  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.254   4.058  -0.312  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.754   3.528   0.996  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.428   1.897   1.507  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.638   1.396  -1.341  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.069   1.020  -0.878  1.00  0.00           H  
HETATM   43  H20 UNL     1       6.615  -0.209   0.231  1.00  0.00           H  
HETATM   44  H21 UNL     1       5.012  -2.613   1.009  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.346  -3.752   2.151  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   23   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7    8
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   14   20
CONECT   14   15   42
CONECT   15   16   17   17
CONECT   16   43
CONECT   17   18   44
CONECT   18   19   20   20
CONECT   19   45
CONECT   20   21
CONECT   21   22   22   23
END

HMDB0258416
     RDKit          3D
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,...
 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.5162   -2.7510   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.4809   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -1.7883   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.6429    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614    0.5966   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782    1.8673   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    2.0171   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    3.0855   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.8187   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668    3.1125    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343    1.9934    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    1.2436   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    0.1218    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.1898   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6548   -0.7649    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -0.6888   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -1.8537    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706   -1.9472    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274   -3.0806    1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.9792    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -1.2283    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827   -1.7205    2.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -0.9771    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -3.3470   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -2.4927   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -3.3423   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.7422   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -2.5281    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -2.3467   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848   -0.8340   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -0.5821    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.4495   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    0.7234    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    3.8262   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    3.5259    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    3.4743   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.7475   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    4.0584   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    3.5275    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.8971    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    1.3961   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    1.0199   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -0.2086    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125   -2.6129    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -3.7521    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23  2  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂O₅

Average Molecular Weight

318.369

Monoisotopic Molecular Weight

318.146723808

IUPAC Name

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

Traditional Name

zearalenone

CAS Registry Number

Not Available

SMILES

CC1CCCC(=O)CCCC=CC2=CC(O)=CC(O)=C2C(=O)O1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.04	ALOGPS
logP	4.37	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	88.34 m³·mol⁻¹	ChemAxon
Polarizability	33.36 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]+	174.625	30932474
DeepCCS	[M-H]-	172.267	30932474
DeepCCS	[M-2H]-	205.185	30932474
DeepCCS	[M+Na]+	181.383	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	179.5	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione	CC1CCCC(=O)CCCC=CC2=CC(O)=CC(O)=C2C(=O)O1	3681.2	Standard polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione	CC1CCCC(=O)CCCC=CC2=CC(O)=CC(O)=C2C(=O)O1	2754.6	Standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione	CC1CCCC(=O)CCCC=CC2=CC(O)=CC(O)=C2C(=O)O1	2815.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TMS,isomer #1	CC1CCCC(O[Si](C)(C)C)=CCCC=CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2894.1	Semi standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TMS,isomer #1	CC1CCCC(O[Si](C)(C)C)=CCCC=CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2797.4	Standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TMS,isomer #1	CC1CCCC(O[Si](C)(C)C)=CCCC=CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3541.5	Standard polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TMS,isomer #2	CC1CCC=C(O[Si](C)(C)C)CCCC=CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2892.8	Semi standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TMS,isomer #2	CC1CCC=C(O[Si](C)(C)C)CCCC=CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	2795.7	Standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TMS,isomer #2	CC1CCC=C(O[Si](C)(C)C)CCCC=CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C(=O)O1	3528.5	Standard polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TBDMS,isomer #1	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCCC=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3588.6	Semi standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TBDMS,isomer #1	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCCC=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3315.5	Standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TBDMS,isomer #1	CC1CCCC(O[Si](C)(C)C(C)(C)C)=CCCC=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3781.5	Standard polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TBDMS,isomer #2	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCCC=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3575.1	Semi standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TBDMS,isomer #2	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCCC=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3318.3	Standard non polar	33892256
(11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione,3TBDMS,isomer #2	CC1CCC=C(O[Si](C)(C)C(C)(C)C)CCCC=CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3760.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0079000000-a5f99120af30aa8cb978	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 20V, Positive-QTOF	splash10-0019-0590000000-6df66bc7b2780592a933	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 10V, Positive-QTOF	splash10-0uxr-0049000000-965a646aa19d4fa89638	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 30V, Positive-QTOF	splash10-000i-0940000000-30e08d041bbb8eb2e107	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 40V, Positive-QTOF	splash10-0550-0910000000-821882fe721124fb6f9a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 40V, Positive-QTOF	splash10-0550-0910000000-29837a7a5c86b30e648c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 50V, Positive-QTOF	splash10-06vi-0900000000-978368a622cd1074a77b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione 50V, Positive-QTOF	splash10-06vi-0900000000-67d2aad88f2270f5ef05	2021-09-20	HMDB team, MONA	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

145156

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

165628

PDB ID

Not Available

ChEBI ID

125462

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 (11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione (HMDB0258416)

MOL for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

3D MOL for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

3D SDF for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

3D-SDF for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

PDB for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

3D PDB for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

SMILES for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

INCHI for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

Structure for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

3D Structure for HMDB0258416 ((11S)-11-Methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra