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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:18:45 UTC

Update Date

2022-03-07 02:56:00 UTC

HMDB ID

HMDB0038966

Secondary Accession Numbers

HMDB38966

Metabolite Identification

Common Name

(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol

Description

(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol, also known as (9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetic acid, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol.

Structure

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

HMDB0038966
     RDKit          3D
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
 52 51  0  0  0  0  0  0  0  0999 V2000
    9.7985    1.6794   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297    1.3827   -2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    0.0779   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687   -0.1910   -3.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.1519   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.1935   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.2239    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    0.2310    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.2181    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -0.9899    3.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.4133    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -0.5223    1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -0.2596    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.2578    1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -1.1672    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -1.4078    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.3367   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    0.0194   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.0445   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    1.2501   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    1.1813   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422    0.9397   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1771    0.8852   -2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7717   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    0.9760   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3194    2.6298   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    2.0842   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -0.7705   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477   -1.1770   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    1.0152    3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -1.4331    3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    1.3701    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -1.4798    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.4987    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    0.7841    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.1727    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.2720    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -0.1323    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.9048    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.4014   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.5905   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -2.1272    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -1.4342   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    0.2340    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.7985   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.8533   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -0.3582   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.5126    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846    2.0608   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7404    1.5891   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    1.2479   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5705   -0.1388   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END


  Mrv0541 05061310462D          

 24 23  0  0  0  0            999 V2000
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  3  0  0  0  0
 15 10  2  0  0  0  0
 16 12  3  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038966

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+

> <INCHI_KEY>
VVURZXYIXNNJCG-XNTDXEJSSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1255020739802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.8241051386666656

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.766783866459672

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.02544377365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.453248595345812

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
98.30689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038966
     RDKit          3D
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
 52 51  0  0  0  0  0  0  0  0999 V2000
    9.7985    1.6794   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297    1.3827   -2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    0.0779   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687   -0.1910   -3.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.1519   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.1935   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.2239    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    0.2310    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.2181    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -0.9899    3.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.4133    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -0.5223    1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -0.2596    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.2578    1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -1.1672    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -1.4078    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.3367   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    0.0194   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.0445   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    1.2501   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    1.1813   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422    0.9397   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1771    0.8852   -2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7717   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    0.9760   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3194    2.6298   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    2.0842   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -0.7705   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477   -1.1770   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    1.0152    3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -1.4331    3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    1.3701    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -1.4798    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.4987    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    0.7841    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.1727    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.2720    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -0.1323    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.9048    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.4014   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.5905   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -2.1272    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -1.4342   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    0.2340    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.7985   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.8533   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -0.3582   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.5126    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846    2.0608   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7404    1.5891   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    1.2479   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5705   -0.1388   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  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      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1   19                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   15                                                       
CONECT   11   12   14                                                       
CONECT   12   11   16                                                       
CONECT   13    9   17                                                       
CONECT   14   11   19                                                       
CONECT   15   10   20                                                       
CONECT   16   12   20                                                       
CONECT   17   13   24                                                       
CONECT   18    2   21   24                                                  
CONECT   19    3   14   22                                                  
CONECT   20   15   16   23                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0038966
HETATM    1  C1  UNL     1       9.799   1.679  -1.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.830   1.383  -2.407  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.155   0.078  -2.313  1.00  0.00           C  
HETATM    4  O1  UNL     1       7.369  -0.191  -3.452  1.00  0.00           O  
HETATM    5  C4  UNL     1       7.238   0.152  -1.153  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.498   0.193  -0.201  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.615   0.224   0.907  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.856   0.231   1.845  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.918   0.218   2.980  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.026  -0.990   3.692  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.566   0.413   2.430  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.884  -0.522   1.784  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.496  -0.260   1.242  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.400  -1.258   1.930  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.838  -1.167   1.539  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.962  -1.408   0.053  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.404  -1.337  -0.410  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.007   0.019  -0.122  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.450  -0.044  -0.635  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.153   1.250  -0.403  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.467   1.181  -0.871  1.00  0.00           O  
HETATM   22  C19 UNL     1      -7.742   0.940  -2.201  1.00  0.00           C  
HETATM   23  C20 UNL     1      -9.177   0.885  -2.588  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.866   0.772  -3.058  1.00  0.00           O  
HETATM   25  H1  UNL     1      10.109   0.976  -0.823  1.00  0.00           H  
HETATM   26  H2  UNL     1      10.319   2.630  -1.615  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.526   2.084  -3.153  1.00  0.00           H  
HETATM   28  H4  UNL     1       8.856  -0.771  -2.191  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.348  -1.177  -3.600  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.156   1.015   3.712  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.123  -1.433   3.755  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.085   1.370   2.552  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.335  -1.480   1.648  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.510  -0.499   0.142  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.208   0.784   1.433  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.288  -1.173   3.043  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.031  -2.272   1.692  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.176  -0.132   1.812  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.467  -1.905   2.060  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.558  -2.401  -0.177  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.415  -0.590  -0.464  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.028  -2.127   0.057  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.371  -1.434  -1.525  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.991   0.234   0.966  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.439   0.798  -0.676  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.934  -0.853  -0.017  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.387  -0.358  -1.688  1.00  0.00           H  
HETATM   48  H24 UNL     1      -6.197   1.513   0.669  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.585   2.061  -0.927  1.00  0.00           H  
HETATM   50  H26 UNL     1      -9.740   1.589  -1.960  1.00  0.00           H  
HETATM   51  H27 UNL     1      -9.242   1.248  -3.640  1.00  0.00           H  
HETATM   52  H28 UNL     1      -9.571  -0.139  -2.550  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4    5   28
CONECT    4   29
CONECT    5    6    6    6
CONECT    6    7
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   11   30
CONECT   10   31
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   50   51   52
END

HMDB0038966
     RDKit          3D
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
 52 51  0  0  0  0  0  0  0  0999 V2000
    9.7985    1.6794   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297    1.3827   -2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    0.0779   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3687   -0.1910   -3.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.1519   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    0.1935   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6153    0.2239    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    0.2310    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    0.2181    2.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -0.9899    3.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.4133    2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -0.5223    1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -0.2596    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.2578    1.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -1.1672    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -1.4078    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.3367   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072    0.0194   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -0.0445   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    1.2501   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4670    1.1813   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422    0.9397   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1771    0.8852   -2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7717   -3.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    0.9760   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3194    2.6298   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    2.0842   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8563   -0.7705   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477   -1.1770   -3.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    1.0152    3.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -1.4331    3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    1.3701    2.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -1.4798    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104   -0.4987    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    0.7841    1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -1.1727    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.2720    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -0.1323    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -1.9048    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -2.4014   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -0.5905   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -2.1272    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -1.4342   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    0.2340    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.7985   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342   -0.8533   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -0.3582   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.5126    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5846    2.0608   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7404    1.5891   -1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2420    1.2479   -3.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5705   -0.1388   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  3  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(9E)-11,16-Dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetic acid	HMDB

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

Traditional Name

(9E)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate

CAS Registry Number

52691-49-3

SMILES

CC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C

InChI Identifier

InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+

InChI Key

VVURZXYIXNNJCG-XNTDXEJSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
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: HMDB0038966)
Cell membrane (HMDB: HMDB0038966)

Biofluid or Excreta

Urine (HMDB: HMDB0038966)

Cellular substructure

Extracellular (HMDB: HMDB0038966)
Membrane (HMDB: HMDB0038966)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038966)

Source

Endogenous

Animal

Animal (HMDB: HMDB0038966)

Endogenous (HMDB: HMDB0038966)

Plant

Plant (HMDB: HMDB0038966)

Exogenous

Food

Food (HMDB: HMDB0038966)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038966)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038966)

Cellular process

Cell signaling (HMDB: HMDB0038966)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038966)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038966)

Nutrient

Nutrient (HMDB: HMDB0038966)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038966)

Emulsifier (HMDB: HMDB0038966)

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	0.0076 g/L	ALOGPS
logP	4.27	ALOGPS
logP	3.82	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-3.5	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	15	ChemAxon
Refractivity	98.31 m³·mol⁻¹	ChemAxon
Polarizability	40.13 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]+	189.586	31661259
DarkChem	[M-H]-	187.609	31661259
DeepCCS	[M+H]+	178.965	30932474
DeepCCS	[M-H]-	176.607	30932474
DeepCCS	[M-2H]-	209.494	30932474
DeepCCS	[M+Na]+	185.058	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	186.3	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol	CC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C	4166.2	Standard polar	33892256
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol	CC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C	2532.7	Standard non polar	33892256
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol	CC(=O)OCCCCCCCC\C=C\C(O)C#CC#CC(O)C=C	2748.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol,1TMS,isomer #1	C=CC(O)C#CC#CC(/C=C/CCCCCCCCOC(C)=O)O[Si](C)(C)C	2645.2	Semi standard non polar	33892256
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol,1TMS,isomer #2	C=CC(C#CC#CC(O)/C=C/CCCCCCCCOC(C)=O)O[Si](C)(C)C	2626.0	Semi standard non polar	33892256
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol,2TMS,isomer #1	C=CC(C#CC#CC(/C=C/CCCCCCCCOC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C	2702.2	Semi standard non polar	33892256
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol,1TBDMS,isomer #1	C=CC(O)C#CC#CC(/C=C/CCCCCCCCOC(C)=O)O[Si](C)(C)C(C)(C)C	2884.4	Semi standard non polar	33892256
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol,1TBDMS,isomer #2	C=CC(C#CC#CC(O)/C=C/CCCCCCCCOC(C)=O)O[Si](C)(C)C(C)(C)C	2865.9	Semi standard non polar	33892256
(9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol,2TBDMS,isomer #1	C=CC(C#CC#CC(/C=C/CCCCCCCCOC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3138.3	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 - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xx-7494000000-4a4628674e9f074e67b0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0006-9214500000-431553ff3b4917b89765	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 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 - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 10V, Positive-QTOF	splash10-00lr-1139000000-ea00ffc1298ce835d549	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 20V, Positive-QTOF	splash10-05gi-2592000000-315683dce7d9466c58a0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 40V, Positive-QTOF	splash10-0kbg-7980000000-4008a662f8cff5208381	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 10V, Negative-QTOF	splash10-001i-5139000000-23fe5d79ac8f48f0a11b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 20V, Negative-QTOF	splash10-0a4i-9112000000-0dc66fd9e96ac11e3a6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 40V, Negative-QTOF	splash10-0a4i-9010000000-09cc57eec7a2f0bea543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 10V, Negative-QTOF	splash10-053r-4009000000-726e81124985954871b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 40V, Negative-QTOF	splash10-0a4i-9020000000-1f2d9ffacf2abb6b492c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 10V, Positive-QTOF	splash10-014i-1398000000-eaa98b65071e50a5f2c4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 20V, Positive-QTOF	splash10-0axv-2091000000-45663eed686de4d4ec4b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol 40V, Positive-QTOF	splash10-00nr-1970000000-b36edf3f03e0042ab00d	2021-09-23	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

FDB018452

KNApSAcK ID

Not Available

Chemspider ID

29365067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71307305

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 (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol (HMDB0038966)

MOL for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

3D MOL for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

3D SDF for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

3D-SDF for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

PDB for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

3D PDB for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

SMILES for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

INCHI for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

Structure for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

3D Structure for HMDB0038966 ((9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra