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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:35 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031038

Secondary Accession Numbers

HMDB31038

Metabolite Identification

Common Name

(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate

Description

(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate.

Structure

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

HMDB0031038
     RDKit          3D
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.1179    2.0740    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240    1.8941    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.9734    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.3894    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -1.3339   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -1.5413   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -2.5058   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -2.7366   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.4374   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.6714   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -3.5024    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -1.4050   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.3731   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    0.8177    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.8359    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    3.0198    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.2356    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.2190   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.7212    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    0.7334   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2596    0.1944    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    0.3290   -1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    3.1121    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    1.9566   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826    1.3453    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    1.4676    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    2.9000    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.3697   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.8332    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -0.3044   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.8406    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.2951   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -0.8604   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.6002   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -2.0160    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -2.0962   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -3.4522   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -3.1592    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -2.0136   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -3.2076   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -4.2879    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    3.7308    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    4.1286    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.6389   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    1.3679   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652    0.1159    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -0.8422   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1210    0.8579    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 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
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END


  Mrv0541 05061305412D          

 22 21  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0487    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 13  3  0  0  0  0
 17 14  1  0  0  0  0
 18  2  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031038

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\C(O)C#CC#C\C=C/COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h11-12,14-15,19,21H,3-7,9,17H2,1-2H3/b14-11-,15-12+

> <INCHI_KEY>
QTWRNBXHKSYQGK-KMUHKHSISA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.71339401089146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,9E)-8-hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.552413870333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.489792910202148

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4593645810775806

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
93.2629

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,9E)-8-hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031038
     RDKit          3D
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.1179    2.0740    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240    1.8941    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.9734    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.3894    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -1.3339   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -1.5413   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -2.5058   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -2.7366   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.4374   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.6714   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -3.5024    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -1.4050   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.3731   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    0.8177    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.8359    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    3.0198    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.2356    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.2190   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.7212    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    0.7334   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2596    0.1944    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    0.3290   -1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    3.1121    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    1.9566   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826    1.3453    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    1.4676    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    2.9000    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.3697   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.8332    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -0.3044   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.8406    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.2951   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -0.8604   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.6002   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -2.0160    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -2.0962   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -3.4522   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -3.1592    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -2.0136   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -3.2076   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -4.2879    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    3.7308    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    4.1286    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.6389   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    1.3679   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652    0.1159    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -0.8422   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1210    0.8579    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 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
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.958   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.291   0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.957   1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.624  -0.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.623   1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.958   0.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.958   1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.624   4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.291   4.977   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.956   4.977   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      20.624   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8   10   11                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   19                                                       
CONECT   16   13   19                                                       
CONECT   17   14   22                                                       
CONECT   18    2   20   22                                                  
CONECT   19   15   16   21                                                  
CONECT   20   18                                                            
CONECT   21   19                                                            
CONECT   22   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0031038
HETATM    1  C1  UNL     1      -7.118   2.074   0.686  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.724   1.894   1.241  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.912   0.973   0.372  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.582  -0.389   0.299  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.788  -1.334  -0.569  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.401  -1.541  -0.042  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.700  -2.506  -0.992  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.319  -2.737  -0.500  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.252  -2.437  -1.236  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.120  -2.671  -0.737  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.132  -3.502   0.382  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.779  -1.405  -0.369  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.340  -0.373  -0.063  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.009   0.818   0.309  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.593   1.836   0.647  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.301   3.020   1.049  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.530   3.236   0.610  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.121   2.219  -0.294  1.00  0.00           C  
HETATM   19  O2  UNL     1       7.294   1.721   0.341  1.00  0.00           O  
HETATM   20  C18 UNL     1       8.032   0.733  -0.337  1.00  0.00           C  
HETATM   21  C19 UNL     1       9.260   0.194   0.299  1.00  0.00           C  
HETATM   22  O3  UNL     1       7.635   0.329  -1.469  1.00  0.00           O  
HETATM   23  H1  UNL     1      -7.511   3.112   0.869  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.130   1.957  -0.419  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.783   1.345   1.184  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.796   1.468   2.244  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.253   2.900   1.246  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.703   1.370  -0.631  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.932   0.833   0.891  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.621  -0.304  -0.081  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.649  -0.841   1.309  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.324  -2.295  -0.642  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.699  -0.860  -1.582  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.819  -0.600  -0.034  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.406  -2.016   0.941  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.635  -2.096  -2.004  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.300  -3.452  -1.030  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.125  -3.159   0.481  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.386  -2.014  -2.222  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.697  -3.208  -1.525  1.00  0.00           H  
HETATM   41  H19 UNL     1       0.554  -4.288   0.157  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.830   3.731   1.709  1.00  0.00           H  
HETATM   43  H21 UNL     1       6.091   4.129   0.902  1.00  0.00           H  
HETATM   44  H22 UNL     1       6.390   2.639  -1.282  1.00  0.00           H  
HETATM   45  H23 UNL     1       5.444   1.368  -0.432  1.00  0.00           H  
HETATM   46  H24 UNL     1       9.165   0.116   1.398  1.00  0.00           H  
HETATM   47  H25 UNL     1       9.432  -0.842  -0.106  1.00  0.00           H  
HETATM   48  H26 UNL     1      10.121   0.858   0.086  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   12   40
CONECT   11   41
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   44   45
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   46   47   48
END

HMDB0031038
     RDKit          3D
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.1179    2.0740    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240    1.8941    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.9734    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5823   -0.3894    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7880   -1.3339   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -1.5413   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -2.5058   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -2.7366   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -2.4374   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.6714   -0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -3.5024    0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -1.4050   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.3731   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    0.8177    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    1.8359    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    3.0198    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.2356    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.2190   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940    1.7212    0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    0.7334   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2596    0.1944    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    0.3290   -1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5109    3.1121    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    1.9566   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7826    1.3453    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    1.4676    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527    2.9000    1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    1.3697   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.8332    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211   -0.3044   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.8406    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3240   -2.2951   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -0.8604   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.6002   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059   -2.0160    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349   -2.0962   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -3.4522   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -3.1592    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -2.0136   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -3.2076   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -4.2879    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    3.7308    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    4.1286    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.6389   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    1.3679   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1652    0.1159    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -0.8422   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1210    0.8579    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 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
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetic acid	Generator
Benzyl 3-(((benzyloxy)carbonyl)amino)acrylate	HMDB
(2Z,9E)-8-Hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetic acid	Generator

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

(2Z,9E)-8-hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetate

Traditional Name

(2Z,9E)-8-hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetate

CAS Registry Number

144790-29-4

SMILES

CCCCCCC\C=C\C(O)C#CC#C\C=C/COC(C)=O

InChI Identifier

InChI=1S/C19H26O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h11-12,14-15,19,21H,3-7,9,17H2,1-2H3/b14-11-,15-12+

InChI Key

QTWRNBXHKSYQGK-KMUHKHSISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031038)
Cell membrane (HMDB: HMDB0031038)

Biofluid or Excreta

Urine (HMDB: HMDB0031038)

Cellular substructure

Extracellular (HMDB: HMDB0031038)
Membrane (HMDB: HMDB0031038)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031038)

Source

Endogenous

Endogenous (HMDB: HMDB0031038)

Plant

Plant (HMDB: HMDB0031038)

Animal

Animal (HMDB: HMDB0031038)

Exogenous

Food

Food (HMDB: HMDB0031038)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031038)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031038)

Cellular process

Cell signaling (HMDB: HMDB0031038)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031038)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031038)

Nutrient

Nutrient (HMDB: HMDB0031038)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031038)

Emulsifier (HMDB: HMDB0031038)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.005 g/L	ALOGPS
logP	5.4	ALOGPS
logP	4.55	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	93.26 m³·mol⁻¹	ChemAxon
Polarizability	36.71 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	183.119	31661259
DarkChem	[M-H]-	180.604	31661259
DeepCCS	[M+H]+	177.974	30932474
DeepCCS	[M-H]-	175.616	30932474
DeepCCS	[M-2H]-	208.501	30932474
DeepCCS	[M+Na]+	184.067	30932474
AllCCS	[M+H]+	179.8	32859911
AllCCS	[M+H-H2O]+	176.7	32859911
AllCCS	[M+NH4]+	182.7	32859911
AllCCS	[M+Na]+	183.5	32859911
AllCCS	[M-H]-	178.8	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate	CCCCCCC\C=C\C(O)C#CC#C\C=C/COC(C)=O	3669.7	Standard polar	33892256
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate	CCCCCCC\C=C\C(O)C#CC#C\C=C/COC(C)=O	2426.0	Standard non polar	33892256
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate	CCCCCCC\C=C\C(O)C#CC#C\C=C/COC(C)=O	2503.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate,1TMS,isomer #1	CCCCCCC/C=C/C(C#CC#C/C=C\COC(C)=O)O[Si](C)(C)C	2461.0	Semi standard non polar	33892256
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate,1TBDMS,isomer #1	CCCCCCC/C=C/C(C#CC#C/C=C\COC(C)=O)O[Si](C)(C)C(C)(C)C	2686.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9260000000-9f781fa3514b69cf230a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate GC-MS (1 TMS) - 70eV, Positive	splash10-000f-9023000000-a1dc6120daa36cfa6ddd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 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 - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 10V, Positive-QTOF	splash10-0udl-2297000000-cc3eb6c4f7d408839072	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 20V, Positive-QTOF	splash10-01ox-5890000000-6db595a780ad806ef981	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 40V, Positive-QTOF	splash10-052f-9420000000-e16f1afe0cf3541a757b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 10V, Negative-QTOF	splash10-0zfu-7339000000-aef4dcfac28f65c954a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 20V, Negative-QTOF	splash10-0a4i-9211000000-eccd83c928226d366a02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 40V, Negative-QTOF	splash10-0a4l-9110000000-3af89d4b72ebb2284cc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 10V, Negative-QTOF	splash10-0pb9-8059000000-c5509df7ab4d0ee2fa10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 20V, Negative-QTOF	splash10-0a4i-9021000000-89d6a4a995d7de07eddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-0c091c8a35c503fd67ee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 10V, Positive-QTOF	splash10-0fe3-0191000000-24401497587fb193de26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 20V, Positive-QTOF	splash10-00di-0690000000-d21ba7142ea11ff4bf2b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate 40V, Positive-QTOF	splash10-00p0-9500000000-7f8909346b4ab6c48efd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003032

KNApSAcK ID

Not Available

Chemspider ID

35013307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751121

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate (HMDB0031038)

MOL for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

3D MOL for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

3D SDF for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

3D-SDF for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

PDB for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

3D PDB for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

SMILES for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

INCHI for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

Structure for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

3D Structure for HMDB0031038 ((2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra