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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:54:36 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036740

Secondary Accession Numbers

HMDB36740

Metabolite Identification

Common Name

(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one

Description

(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 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 (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one.

Structure

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

HMDB0036740
     RDKit          3D
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.7165   -1.3816    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -0.1013    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    0.8362    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    1.4193    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    0.4379    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.1385    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.9519   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.5982   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    0.5073   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4305   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.6572   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.0484   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.7654   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    1.4660   -2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    0.7318   -2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -0.0898   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -1.3753   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -2.2705   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -3.5213   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -2.1770    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -1.1528    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917   -1.2730    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -0.4580    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -2.2166    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -1.6088    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   -1.5173   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.4532   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994   -0.3379    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.6788    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    0.2638    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    2.0258    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    2.2086    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.1623    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -0.1810    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.8122    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    0.2629   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.1219   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    2.2791    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.2532   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377    1.1744    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.2847    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -1.3002   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.5756    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.8923   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.0845   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.5409   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.2434   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    2.0831   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5679    1.4244   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    0.0611   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    0.4569   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.7744   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -3.1286    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -0.1799    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -0.8382    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809   -2.3217    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677   -0.5304    2.0001 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
M  END


  Mrv0541 02241211512D          

 23 22  0  0  0  0            999 V2000
   -7.5036    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7890    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3598    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036    0.2062    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036740

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+

> <INCHI_KEY>
QQWDVOVXGKHITR-MORWAMEYSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.4935

> <EXACT_MASS>
318.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.958639960559765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.611482651666666

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593229683607309

> <JCHEM_PKA_STRONGEST_BASIC>
-2.539321336390163

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
105.25909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036740
     RDKit          3D
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.7165   -1.3816    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -0.1013    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    0.8362    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    1.4193    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    0.4379    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.1385    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.9519   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.5982   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    0.5073   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4305   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.6572   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.0484   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.7654   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    1.4660   -2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    0.7318   -2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4958   -1.3753   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -2.2705   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -3.5213   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -2.1770    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -1.1528    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917   -1.2730    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -0.4580    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -2.2166    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -1.6088    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   -1.5173   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.4532   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994   -0.3379    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.6788    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6262    2.0258    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    2.2086    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.1623    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8432    2.2434   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    2.0831   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5679    1.4244   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    0.0611   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    0.4569   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.7744   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -3.1286    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -0.1799    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -0.8382    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809   -2.3217    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677   -0.5304    2.0001 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -14.007   1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.673   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.339   1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.005   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.671   1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.337   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.003   1.154   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.669   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.335   1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667   1.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.001   1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.335   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.669   1.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.003   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.337   1.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.671   0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.005   1.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.339   0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.673   1.154   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.671  -1.154   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.007   0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22   18                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0036740
HETATM    1  C1  UNL     1       7.716  -1.382   0.321  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.463  -0.101   0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.851   0.836   1.472  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.525   1.419   1.161  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.440   0.438   1.001  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.104   1.139   0.757  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.391   0.952  -0.327  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.099   1.598  -0.617  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.068   0.507  -0.782  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.002   0.431  -0.001  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.994  -0.657  -0.189  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.377  -0.048  -0.507  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.311   0.765  -1.752  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.527   1.466  -2.204  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.736   0.732  -2.597  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.308  -0.090  -1.497  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.496  -1.375  -1.609  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.018  -2.270  -0.671  1.00  0.00           C  
HETATM   19  O1  UNL     1      -6.061  -3.521  -1.143  1.00  0.00           O  
HETATM   20  C19 UNL     1      -6.510  -2.177   0.648  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.633  -1.153   1.442  1.00  0.00           C  
HETATM   22  C21 UNL     1      -7.192  -1.273   2.835  1.00  0.00           C  
HETATM   23  O2  UNL     1      -8.319  -0.458   2.880  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.515  -2.217   0.319  1.00  0.00           H  
HETATM   25  H2  UNL     1       7.046  -1.609   1.148  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.268  -1.517  -0.690  1.00  0.00           H  
HETATM   27  H4  UNL     1       8.545   0.453  -0.472  1.00  0.00           H  
HETATM   28  H5  UNL     1       9.499  -0.338   0.879  1.00  0.00           H  
HETATM   29  H6  UNL     1       8.562   1.679   1.740  1.00  0.00           H  
HETATM   30  H7  UNL     1       7.824   0.264   2.464  1.00  0.00           H  
HETATM   31  H8  UNL     1       6.626   2.026   0.195  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.263   2.209   1.934  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.614  -0.162   0.083  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.291  -0.181   1.882  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.743   1.812   1.515  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.788   0.263  -1.073  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.144   2.122  -1.597  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.753   2.279   0.158  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.173  -0.253  -1.553  1.00  0.00           H  
HETATM   40  H17 UNL     1      -0.138   1.174   0.783  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.127  -1.285   0.711  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.680  -1.300  -1.030  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.688   0.576   0.334  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.056  -0.892  -0.634  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.003   0.084  -2.617  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.495   1.541  -1.704  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.843   2.243  -1.428  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.197   2.083  -3.120  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.568   1.424  -2.901  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.517   0.061  -3.463  1.00  0.00           H  
HETATM   51  H28 UNL     1      -5.552   0.457  -0.610  1.00  0.00           H  
HETATM   52  H29 UNL     1      -5.179  -1.774  -2.617  1.00  0.00           H  
HETATM   53  H30 UNL     1      -6.879  -3.129   1.160  1.00  0.00           H  
HETATM   54  H31 UNL     1      -6.345  -0.180   1.149  1.00  0.00           H  
HETATM   55  H32 UNL     1      -6.417  -0.838   3.500  1.00  0.00           H  
HETATM   56  H33 UNL     1      -7.381  -2.322   3.064  1.00  0.00           H  
HETATM   57  H34 UNL     1      -8.768  -0.530   2.000  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   19   20
CONECT   20   21   21   53
CONECT   21   22   54
CONECT   22   23   55   56
CONECT   23   57
END

HMDB0036740
     RDKit          3D
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one
 57 56  0  0  0  0  0  0  0  0999 V2000
    7.7165   -1.3816    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -0.1013    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    0.8362    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    1.4193    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399    0.4379    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.1385    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.9519   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.5982   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    0.5073   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4305   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -0.6572   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -0.0484   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    0.7654   -1.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    1.4660   -2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    0.7318   -2.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -0.0898   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958   -1.3753   -1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -2.2705   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0608   -3.5213   -1.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5105   -2.1770    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6329   -1.1528    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917   -1.2730    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3187   -0.4580    2.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150   -2.2166    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460   -1.6088    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   -1.5173   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5453    0.4532   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4994   -0.3379    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.6788    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    0.2638    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    2.0258    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    2.2086    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.1623    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -0.1810    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.8122    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880    0.2629   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.1219   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533    2.2791    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -0.2532   -1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377    1.1744    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.2847    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -1.3002   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    0.5756    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -0.8923   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032    0.0845   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    1.5409   -1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.2434   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    2.0831   -3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5679    1.4244   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    0.0611   -3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    0.4569   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787   -1.7744   -2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -3.1286    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452   -0.1799    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4172   -0.8382    3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809   -2.3217    3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677   -0.5304    2.0001 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₂

Average Molecular Weight

318.4935

Monoisotopic Molecular Weight

318.255880332

IUPAC Name

(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

Traditional Name

(2E,5E,12E,15E)-1-hydroxyhenicosa-2,5,12,15-tetraen-4-one

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO

InChI Identifier

InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,16-19,22H,2-5,8,11-15,20H2,1H3/b7-6+,10-9+,18-16+,19-17+

InChI Key

QQWDVOVXGKHITR-MORWAMEYSA-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
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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: HMDB0036740)
Cell membrane (HMDB: HMDB0036740)

Biofluid or Excreta

Urine (HMDB: HMDB0036740)

Cellular substructure

Extracellular (HMDB: HMDB0036740)
Membrane (HMDB: HMDB0036740)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036740)

Source

Endogenous

Endogenous (HMDB: HMDB0036740)

Plant

Plant (HMDB: HMDB0036740)

Animal

Animal (HMDB: HMDB0036740)

Exogenous

Food

Food (HMDB: HMDB0036740)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036740)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036740)

Cellular process

Cell signaling (HMDB: HMDB0036740)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036740)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036740)

Nutrient

Nutrient (HMDB: HMDB0036740)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036740)

Emulsifier (HMDB: HMDB0036740)

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	0.00016 g/L	ALOGPS
logP	6.46	ALOGPS
logP	6.61	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	105.26 m³·mol⁻¹	ChemAxon
Polarizability	39.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	187.912	30932474
DeepCCS	[M-H]-	185.528	30932474
DeepCCS	[M-2H]-	218.564	30932474
DeepCCS	[M+Na]+	194.255	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	187.7	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one	CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO	3353.0	Standard polar	33892256
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one	CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO	2420.9	Standard non polar	33892256
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one	CCCCC\C=C\C\C=C\CCCCC\C=C\C(=O)\C=C\CO	2628.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCCC/C=C/C(=O)/C=C/CO[Si](C)(C)C	2763.7	Semi standard non polar	33892256
(2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCCC/C=C/C(=O)/C=C/CO[Si](C)(C)C(C)(C)C	2971.7	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 - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r7s-6941000000-38d246a287046eb6566a	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one GC-MS (1 TMS) - 70eV, Positive	splash10-05di-7936000000-0e9ff7dcfed3ec82861b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-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 - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 10V, Positive-QTOF	splash10-0uxr-1029000000-eaa36e68a3de42000dda	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 20V, Positive-QTOF	splash10-0gc0-8495000000-855219729190d595a496	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 40V, Positive-QTOF	splash10-0536-9680000000-e8aa972bea5815be45f0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 10V, Negative-QTOF	splash10-014i-2059000000-7c969b69e8a778a3014d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 20V, Negative-QTOF	splash10-067r-6094000000-db9d63215c763198b725	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 40V, Negative-QTOF	splash10-000x-9060000000-f8d08fa93261e039f0f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 10V, Positive-QTOF	splash10-014i-3349000000-ea09001d7b0f1d3c8bfd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 20V, Positive-QTOF	splash10-00lr-9712000000-f45e513cc9d90ba92c1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 40V, Positive-QTOF	splash10-05o3-9500000000-1339e034d35c4f5ae344	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 10V, Negative-QTOF	splash10-014i-0029000000-aa03addc66f3de0dca23	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 20V, Negative-QTOF	splash10-014i-9088000000-e63f935ef200c3a0fa7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one 40V, Negative-QTOF	splash10-0a4i-9130000000-6f0ab09ea6325bc22175	2021-09-24	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

FDB015678

KNApSAcK ID

Not Available

Chemspider ID

10722210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21964638

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 (2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one (HMDB0036740)

MOL for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

3D MOL for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

3D SDF for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

3D-SDF for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

PDB for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

3D PDB for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

SMILES for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

INCHI for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

Structure for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

3D Structure for HMDB0036740 ((2E,5E,12Z,15Z)-1-Hydroxy-2,5,12,15-heneicosatetraen-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra