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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 23:54:31 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242339

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one

Description

(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one, also known as ascotoxin or synergisidin, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,7s,13s,15s)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 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

HMDB0242339
     RDKit          3D
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-die...
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.9902    0.3852    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.1177   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -1.6233   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.3304    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -2.3757    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -2.3083   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.5687   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.6965    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.9415   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.4050    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.5104   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    1.3303   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.7896   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.5015    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.8372    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    2.6552    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.6796   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.5570   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.8375   -2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.3116   -1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    0.1186    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.0302    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.5059    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.1916   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -1.9800   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.9798   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -3.4113    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5130   -3.3096    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.5482    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.9020   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.5882   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.8727    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.7346    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -1.1547   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    0.6049    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    1.1602   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.2714   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    2.3552   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.8079   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.7725    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    2.6578    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    3.5933    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    3.6241   -0.8395 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
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  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 13  8  1  0
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 15 42  1  0
 16 43  1  0
 17 44  1  0
M  END


  Mrv1533004161507392D          

 20 21  0  0  0  0            999 V2000
    6.9729    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308    1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    1.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    3.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    3.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5476    2.1527    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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  6  5  1  4  0  0  0
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  9 10  1  0  0  0  0
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 18 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3

> <INCHI_KEY>
KQNZDYYTLMIZCT-UHFFFAOYSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.364

> <EXACT_MASS>
280.167459253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.644928607580695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.007215907666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.306711740416187

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419292983069475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.699627942028208

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
78.74879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,13-dihydroxy-6-methyl-1H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242339
     RDKit          3D
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-die...
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.9902    0.3852    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.1177   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -1.6233   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.3304    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -2.3757    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -2.3083   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.5687   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.6965    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.9415   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.4050    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.5104   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    1.3303   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.7896   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.5015    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.8372    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    2.6552    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.6796   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.5570   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.8375   -2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.3116   -1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    0.1186    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.0302    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.5059    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.1916   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -1.9800   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.9798   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -3.4113    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.9902    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.3096    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.5482    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.9020   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.5882   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.8727    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.7346    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -1.1547   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    0.6049    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    1.1602   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.2714   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    2.3552   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.8079   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.7725    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    2.6578    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    3.5933    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    3.6241   -0.8395 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 13  8  1  0
  1 21  1  0
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  2 24  1  0
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 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  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      13.016   3.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.631   3.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.521   1.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.039   0.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.460  -0.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.924  -0.500   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.553   0.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.200   1.999   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.705   1.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.891   2.936   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.355   3.046   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.883   4.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.310   3.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.695   4.208   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.970   3.345   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.805   5.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.190   6.418   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.465   5.555   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.850   6.228   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.355   4.018   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0245582
HETATM    1  C1  UNL     1       4.184  -0.809   0.011  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.049  -0.825  -0.964  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.572   0.613  -1.089  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.398   1.279   0.233  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.133   2.110   0.191  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.302   1.870   1.389  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.938   1.431   1.272  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.620   1.139   0.018  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.144   1.220   0.137  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.705   0.373  -0.951  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.669  -0.484  -0.430  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.560  -0.323  -1.585  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.334  -0.143  -0.653  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.284  -1.382   0.154  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.596  -1.784   0.532  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.402  -1.401   1.325  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.838  -1.856   1.405  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.627  -2.449   0.329  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.902  -3.709   0.506  1.00  0.00           O  
HETATM   20  O4  UNL     1       2.066  -1.769  -0.801  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.751   0.131  -0.152  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.855  -1.652  -0.231  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.856  -0.805   1.069  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.531  -1.047  -1.969  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.706   0.691  -1.774  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.429   1.156  -1.595  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.342   0.585   1.099  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.257   1.956   0.494  1.00  0.00           H  
HETATM   29  H9  UNL     1       0.619   1.872  -0.754  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.416   3.189   0.092  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.729   2.061   2.362  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.528   1.273   2.200  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.382   1.962  -0.721  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.508   2.259  -0.011  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.475   0.912   1.153  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.246   0.995  -1.720  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.542  -0.017  -0.355  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.778  -1.388  -1.744  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.341   0.164  -2.566  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.473  -0.153  -1.352  1.00  0.00           H  
HETATM   41  H21 UNL     1      -1.009  -2.198  -0.591  1.00  0.00           H  
HETATM   42  H22 UNL     1      -2.584  -2.251   1.396  1.00  0.00           H  
HETATM   43  H23 UNL     1      -0.820  -0.985   2.254  1.00  0.00           H  
HETATM   44  H24 UNL     1       1.377  -1.812   2.385  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   20   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   13   33
CONECT    9   10   34   35
CONECT   10   11   12   36
CONECT   11   37
CONECT   12   13   38   39
CONECT   13   14   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   17   43
CONECT   17   18   44
CONECT   18   19   19   20
END

HMDB0242339
     RDKit          3D
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-die...
 44 45  0  0  0  0  0  0  0  0999 V2000
    2.9902    0.3852    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.1177   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -1.6233   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -2.3304    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361   -2.3757    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -2.3083   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -1.5687   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -0.6965    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -0.9415   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.4050    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.5104   -0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    1.3303   -0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.7896   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    1.5015    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    1.8372    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    2.6552    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    2.6796   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.5570   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.8375   -2.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.3116   -1.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0228    0.1186    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -0.0302    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821    1.5059    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    0.1916   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -1.9800   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.9798   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614   -3.4113    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.9902    1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5130   -3.3096    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -1.5482    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895   -2.9020   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.5882   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074   -0.8727    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.7346    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -1.1547   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    0.6049    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628    1.1602   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.2714   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    2.3552   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753    0.8079   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191    0.7725    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    2.6578    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    3.5933    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    3.6241   -0.8395 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 13  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ascotoxin	HMDB
Synergisidin	HMDB
Cyanein	HMDB
Decumbin	HMDB

Chemical Formula

C₁₆H₂₄O₄

Average Molecular Weight

280.364

Monoisotopic Molecular Weight

280.167459253

IUPAC Name

1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one

Traditional Name

1,13-dihydroxy-6-methyl-1H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one

CAS Registry Number

Not Available

SMILES

CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1

InChI Identifier

InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3

InChI Key

KQNZDYYTLMIZCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.73	ALOGPS
logP	2.01	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.42	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	78.75 m³·mol⁻¹	ChemAxon
Polarizability	30.64 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]+	164.556	30932474
DeepCCS	[M-H]-	162.198	30932474
DeepCCS	[M-2H]-	195.591	30932474
DeepCCS	[M+Na]+	171.881	30932474
AllCCS	[M+H]+	171.1	32859911
AllCCS	[M+H-H2O]+	167.4	32859911
AllCCS	[M+NH4]+	174.5	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	173.7	32859911
AllCCS	[M+Na-2H]-	174.1	32859911
AllCCS	[M+HCOO]-	174.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C)CC2C(O)C=CC(=O)O1	2564.5	Semi standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C)CC2C(O)C=CC(=O)O1	2298.2	Standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C)CC2C(O)C=CC(=O)O1	3158.7	Standard polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TMS,isomer #2	CC1CCCC=CC2CC(O)CC2C(O[Si](C)(C)C)C=CC(=O)O1	2595.9	Semi standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TMS,isomer #2	CC1CCCC=CC2CC(O)CC2C(O[Si](C)(C)C)C=CC(=O)O1	2291.6	Standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TMS,isomer #2	CC1CCCC=CC2CC(O)CC2C(O[Si](C)(C)C)C=CC(=O)O1	3079.2	Standard polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,2TMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C)CC2C(O[Si](C)(C)C)C=CC(=O)O1	2592.0	Semi standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,2TMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C)CC2C(O[Si](C)(C)C)C=CC(=O)O1	2409.0	Standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,2TMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C)CC2C(O[Si](C)(C)C)C=CC(=O)O1	3062.9	Standard polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TBDMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C(C)(C)C)CC2C(O)C=CC(=O)O1	2818.8	Semi standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TBDMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C(C)(C)C)CC2C(O)C=CC(=O)O1	2554.8	Standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TBDMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C(C)(C)C)CC2C(O)C=CC(=O)O1	3345.9	Standard polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TBDMS,isomer #2	CC1CCCC=CC2CC(O)CC2C(O[Si](C)(C)C(C)(C)C)C=CC(=O)O1	2834.0	Semi standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TBDMS,isomer #2	CC1CCCC=CC2CC(O)CC2C(O[Si](C)(C)C(C)(C)C)C=CC(=O)O1	2542.5	Standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,1TBDMS,isomer #2	CC1CCCC=CC2CC(O)CC2C(O[Si](C)(C)C(C)(C)C)C=CC(=O)O1	3270.5	Standard polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,2TBDMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C(C)(C)C)CC2C(O[Si](C)(C)C(C)(C)C)C=CC(=O)O1	3036.3	Semi standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,2TBDMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C(C)(C)C)CC2C(O[Si](C)(C)C(C)(C)C)C=CC(=O)O1	2835.8	Standard non polar	33892256
(1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one,2TBDMS,isomer #1	CC1CCCC=CC2CC(O[Si](C)(C)C(C)(C)C)CC2C(O[Si](C)(C)C(C)(C)C)C=CC(=O)O1	3311.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0090000000-77cc6df79ff704871a1b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 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 - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 10V, Positive-QTOF	splash10-03ea-0090000000-618195cc1974735c303d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 20V, Positive-QTOF	splash10-0002-0090000000-26495d3875f0bfca044d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 40V, Positive-QTOF	splash10-014u-3090000000-a7e0aadc94bca76a8373	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 10V, Negative-QTOF	splash10-004i-0090000000-8597d5b937876f2bed9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 20V, Negative-QTOF	splash10-004i-0090000000-8a06fd3f66afaf236035	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one 40V, Negative-QTOF	splash10-0a4m-0090000000-7e079bbb0a58611b8dfe	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

2336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brefeldin A

METLIN ID

Not Available

PubChem Compound

2430

PDB ID

Not Available

ChEBI ID

91555

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 (1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one (HMDB0242339)

MOL for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

3D MOL for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

3D SDF for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

3D-SDF for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

PDB for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

3D PDB for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

SMILES for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

INCHI for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

Structure for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

3D Structure for HMDB0242339 ((1R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra