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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-15 09:54:54 UTC

Update Date

2021-09-14 15:46:28 UTC

HMDB ID

HMDB0010170

Secondary Accession Numbers

HMDB10170

Metabolite Identification

Common Name

11,12,15-TriHETRE

Description

11,12,15-TriHETRE belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds. Thus, 11,12,15-trihetre is considered to be an eicosanoid. Based on a literature review very few articles have been published on 11,12,15-TriHETRE.

Structure

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

HMDB0010170
     RDKit          3D
11,12,15-TriHETRE
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.3716   -1.8979   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -1.3724   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179   -0.2058    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.5903    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    0.0423    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.0472    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -1.3132    2.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.6354   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.2677   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.6565   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.0835   -2.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    1.5379   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    1.8920   -2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    2.1996   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.8650    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.0649   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.7730   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    1.2082   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    1.1536   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -0.1307   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -0.7318    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650   -2.0394    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4009   -1.7852    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740   -2.7684    0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9455   -0.5329    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   -2.9171   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835   -1.2380   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809   -1.8272    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -2.2545   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   -1.1141   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -0.5154    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8061    0.5064   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.1741   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    1.4635    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.2430    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    0.9027    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -2.0179    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.4571    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.0242   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.6486    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.9320   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    2.9047   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    2.1117    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    3.3171   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    2.2866    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.6130   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.0865    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -0.3715   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    2.3047   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    0.7345   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    1.9019   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    1.6255   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218   -0.8965   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5683    0.0252   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -1.0098    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -0.0200    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -2.5839    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788   -2.6532   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440   -0.4056    1.2298 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  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
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END


  Mrv0541 02241200322D          

 25 24  0  0  0  0            999 V2000
    8.0471   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -6.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -7.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846   -3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -8.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596   -9.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -9.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596  -10.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471  -11.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846  -10.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7596   -4.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -5.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4097   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2347   -6.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010170

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18-

> <INCHI_KEY>
PBCZCSXKHMNACJ-RWEAINGASA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70340713195354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.220680142666667

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.095837524308747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885796907694836

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858336397441829

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
104.29149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010170
     RDKit          3D
11,12,15-TriHETRE
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.3716   -1.8979   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -1.3724   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179   -0.2058    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.5903    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    0.0423    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.0472    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -1.3132    2.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.6354   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.2677   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.6565   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.0835   -2.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    1.5379   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    1.8920   -2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    2.1996   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.8650    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.0649   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.7730   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    1.2082   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    1.1536   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -0.1307   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -0.7318    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650   -2.0394    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4009   -1.7852    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740   -2.7684    0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9455   -0.5329    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   -2.9171   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835   -1.2380   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809   -1.8272    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -2.2545   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   -1.1141   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -0.5154    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8061    0.5064   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.1741   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    1.4635    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.2430    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    0.9027    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -2.0179    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.4571    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.0242   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.6486    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.9320   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    2.9047   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    2.1117    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    3.3171   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    2.2866    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.6130   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.0865    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -0.3715   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    2.3047   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    0.7345   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    1.9019   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    1.6255   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218   -0.8965   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5683    0.0252   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -1.0098    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -0.0200    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -2.5839    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788   -2.6532   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440   -0.4056    1.2298 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  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
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  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      15.021 -10.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.791  -8.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.791 -11.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.021  -7.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.021 -12.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.791  -6.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.791 -14.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.331  -6.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.021 -15.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.101  -7.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.791 -16.980   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.641  -7.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.021 -18.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.411  -8.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.791 -19.647   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.021 -20.981   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.331 -19.647   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.951  -8.978   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.641 -10.312   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.721 -10.312   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.261 -10.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.031 -11.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.571 -11.645   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.021  -4.977   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.101  -4.977   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8   24                                                  
CONECT    7    5    9                                                       
CONECT    8    6   10   25                                                  
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   18   19                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   20                                                       
CONECT   19   14                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    6                                                            
CONECT   25    8                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0010170
HETATM    1  C1  UNL     1       8.372  -1.898  -0.876  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.930  -1.372  -0.591  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.118  -0.206   0.296  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.977   0.590   0.747  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.887   0.042   1.552  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.038  -1.047   1.004  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.070  -1.313   2.034  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.320  -0.635  -0.212  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.328   0.268  -0.143  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.638   0.657  -1.347  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.012   0.083  -2.577  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.662   1.538  -1.328  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.007   1.892  -2.541  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.193   2.200  -0.095  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.243   1.865   0.213  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.980   1.065  -0.538  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.441   0.773  -0.157  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.342   1.208  -1.235  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.793   1.154  -1.065  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.449  -0.131  -0.768  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.166  -0.732   0.547  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.965  -2.039   0.674  1.00  0.00           C  
HETATM   23  C20 UNL     1      -8.401  -1.785   0.620  1.00  0.00           C  
HETATM   24  O4  UNL     1      -9.174  -2.768   0.439  1.00  0.00           O  
HETATM   25  O5  UNL     1      -8.945  -0.533   0.759  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.330  -2.917  -1.280  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.783  -1.238  -1.664  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.981  -1.827   0.042  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.436  -2.255  -0.176  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.536  -1.114  -1.597  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.788  -0.515   1.150  1.00  0.00           H  
HETATM   32  H7  UNL     1       7.806   0.506  -0.280  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.494   1.174  -0.106  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.433   1.464   1.345  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.194  -0.243   2.599  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.163   0.903   1.762  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.506  -2.018   0.860  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.840  -0.457   2.486  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.544  -1.024  -1.191  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.108   0.649   0.834  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.841  -0.932  -2.629  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.011   2.905  -2.720  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.823   2.112   0.777  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.156   3.317  -0.319  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.730   2.287   1.091  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.556   0.613  -1.419  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.670   1.086   0.842  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.429  -0.372  -0.194  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.070   2.305  -1.454  1.00  0.00           H  
HETATM   50  H25 UNL     1      -4.028   0.735  -2.228  1.00  0.00           H  
HETATM   51  H26 UNL     1      -6.070   1.902  -0.245  1.00  0.00           H  
HETATM   52  H27 UNL     1      -6.247   1.625  -2.012  1.00  0.00           H  
HETATM   53  H28 UNL     1      -6.222  -0.897  -1.602  1.00  0.00           H  
HETATM   54  H29 UNL     1      -7.568   0.025  -0.928  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.145  -1.010   0.768  1.00  0.00           H  
HETATM   56  H31 UNL     1      -6.522  -0.020   1.341  1.00  0.00           H  
HETATM   57  H32 UNL     1      -6.650  -2.584   1.603  1.00  0.00           H  
HETATM   58  H33 UNL     1      -6.679  -2.653  -0.209  1.00  0.00           H  
HETATM   59  H34 UNL     1      -9.844  -0.406   1.230  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    8   37
CONECT    7   38
CONECT    8    9    9   39
CONECT    9   10   40
CONECT   10   11   12   12
CONECT   11   41
CONECT   12   13   14
CONECT   13   42
CONECT   14   15   43   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   55   56
CONECT   22   23   57   58
CONECT   23   24   24   25
CONECT   25   59
END

HMDB0010170
     RDKit          3D
11,12,15-TriHETRE
 59 58  0  0  0  0  0  0  0  0999 V2000
    8.3716   -1.8979   -0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303   -1.3724   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179   -0.2058    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9775    0.5903    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    0.0423    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -1.0472    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701   -1.3132    2.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.6354   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    0.2677   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.6565   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124    0.0835   -2.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    1.5379   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    1.8920   -2.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    2.1996   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.8650    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    1.0649   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.7730   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421    1.2082   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    1.1536   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -0.1307   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1663   -0.7318    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9650   -2.0394    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4009   -1.7852    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740   -2.7684    0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9455   -0.5329    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303   -2.9171   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835   -1.2380   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9809   -1.8272    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -2.2545   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360   -1.1141   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -0.5154    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8061    0.5064   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4940    1.1741   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    1.4635    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.2430    2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    0.9027    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -2.0179    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.4571    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.0242   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.6486    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -0.9320   -2.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    2.9047   -2.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232    2.1117    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    3.3171   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    2.2866    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.6130   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.0865    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -0.3715   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    2.3047   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279    0.7345   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    1.9019   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    1.6255   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218   -0.8965   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5683    0.0252   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -1.0098    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -0.0200    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -2.5839    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6788   -2.6532   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440   -0.4056    1.2298 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  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
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11,12,15-Trihydroxy-5Z,8Z,11Z-eicosatrienoate	HMDB
11,12,15-Trihydroxy-5Z,8Z,11Z-eicosatrienoic acid	HMDB

Chemical Formula

C₂₀H₃₄O₅

Average Molecular Weight

354.481

Monoisotopic Molecular Weight

354.240624198

IUPAC Name

(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid

Traditional Name

(8E,11Z,13E)-11,12,15-trihydroxyicosa-8,11,13-trienoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H34O5/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-10-7-5-4-6-8-11-14-20(24)25/h7,10,15-17,21-23H,2-6,8-9,11-14H2,1H3,(H,24,25)/b10-7+,16-15+,19-18-

InChI Key

PBCZCSXKHMNACJ-RWEAINGASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyeicosatrienoic acids. These are eicosanoic acids with an attached hydroxyl group and three CC double bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Hydroxyeicosatrienoic acids

Alternative Parents

Substituents

Hydroxyeicosatrienoic acid
Long-chain fatty acid
Hydroxy fatty acid
Fatty acid
Unsaturated fatty acid
Enediol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0010170)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	0.029 g/L	ALOGPS
logP	4.16	ALOGPS
logP	4.22	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	104.29 m³·mol⁻¹	ChemAxon
Polarizability	41.7 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
DeepCCS	[M+H]+	202.935	30932474
DeepCCS	[M-H]-	200.577	30932474
DeepCCS	[M-2H]-	233.463	30932474
DeepCCS	[M+Na]+	209.028	30932474
AllCCS	[M+H]+	195.1	32859911
AllCCS	[M+H-H2O]+	192.5	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	191.1	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11,12,15-TriHETRE	CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O	4614.2	Standard polar	33892256
11,12,15-TriHETRE	CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O	2559.8	Standard non polar	33892256
11,12,15-TriHETRE	CCCCCC(O)\C=C\C(\O)=C(\O)C\C=C\CCCCCCC(O)=O	2801.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11,12,15-TriHETRE,1TMS,isomer #1	CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C	3010.8	Semi standard non polar	33892256
11,12,15-TriHETRE,1TMS,isomer #2	CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O	2988.8	Semi standard non polar	33892256
11,12,15-TriHETRE,1TMS,isomer #3	CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C	2965.4	Semi standard non polar	33892256
11,12,15-TriHETRE,1TMS,isomer #4	CCCCCC(O)/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C	2942.4	Semi standard non polar	33892256
11,12,15-TriHETRE,2TMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C	3006.2	Semi standard non polar	33892256
11,12,15-TriHETRE,2TMS,isomer #2	CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2995.3	Semi standard non polar	33892256
11,12,15-TriHETRE,2TMS,isomer #3	CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2981.4	Semi standard non polar	33892256
11,12,15-TriHETRE,2TMS,isomer #4	CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C	2964.2	Semi standard non polar	33892256
11,12,15-TriHETRE,2TMS,isomer #5	CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C	2960.8	Semi standard non polar	33892256
11,12,15-TriHETRE,2TMS,isomer #6	CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2954.8	Semi standard non polar	33892256
11,12,15-TriHETRE,3TMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2926.9	Semi standard non polar	33892256
11,12,15-TriHETRE,3TMS,isomer #2	CCCCCC(/C=C/C(O[Si](C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2942.7	Semi standard non polar	33892256
11,12,15-TriHETRE,3TMS,isomer #3	CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2947.0	Semi standard non polar	33892256
11,12,15-TriHETRE,3TMS,isomer #4	CCCCCC(O)/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2920.1	Semi standard non polar	33892256
11,12,15-TriHETRE,4TMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2899.6	Semi standard non polar	33892256
11,12,15-TriHETRE,1TBDMS,isomer #1	CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3252.6	Semi standard non polar	33892256
11,12,15-TriHETRE,1TBDMS,isomer #2	CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O	3246.7	Semi standard non polar	33892256
11,12,15-TriHETRE,1TBDMS,isomer #3	CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3229.6	Semi standard non polar	33892256
11,12,15-TriHETRE,1TBDMS,isomer #4	CCCCCC(O)/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3193.0	Semi standard non polar	33892256
11,12,15-TriHETRE,2TBDMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3501.2	Semi standard non polar	33892256
11,12,15-TriHETRE,2TBDMS,isomer #2	CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3503.5	Semi standard non polar	33892256
11,12,15-TriHETRE,2TBDMS,isomer #3	CCCCCC(/C=C/C(O)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3471.5	Semi standard non polar	33892256
11,12,15-TriHETRE,2TBDMS,isomer #4	CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3478.8	Semi standard non polar	33892256
11,12,15-TriHETRE,2TBDMS,isomer #5	CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3481.1	Semi standard non polar	33892256
11,12,15-TriHETRE,2TBDMS,isomer #6	CCCCCC(O)/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3462.9	Semi standard non polar	33892256
11,12,15-TriHETRE,3TBDMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3702.9	Semi standard non polar	33892256
11,12,15-TriHETRE,3TBDMS,isomer #2	CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(/O)C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3745.7	Semi standard non polar	33892256
11,12,15-TriHETRE,3TBDMS,isomer #3	CCCCCC(/C=C/C(O)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3724.7	Semi standard non polar	33892256
11,12,15-TriHETRE,3TBDMS,isomer #4	CCCCCC(O)/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3692.0	Semi standard non polar	33892256
11,12,15-TriHETRE,4TBDMS,isomer #1	CCCCCC(/C=C/C(O[Si](C)(C)C(C)(C)C)=C(\C/C=C/CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3860.1	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 - 11,12,15-TriHETRE GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-7973000000-81258f1bc85b13a5fcf1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12,15-TriHETRE GC-MS (4 TMS) - 70eV, Positive	splash10-004i-7311159000-7f833497517b53be5aa1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12,15-TriHETRE 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 - 11,12,15-TriHETRE 10V, Positive-QTOF	splash10-000i-0109000000-61c368f2553f59c0024c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Positive-QTOF	splash10-0ap0-1912000000-8660acd42e7cae30a7e3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Positive-QTOF	splash10-0a4i-7910000000-9c3c228a09f7713b5dc8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 10V, Negative-QTOF	splash10-0udi-0209000000-c1c9e8399a042d74a59a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Negative-QTOF	splash10-0k9b-1913000000-f1a7a86892e06bb8a15f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Negative-QTOF	splash10-0a4l-9810000000-435c27acca47ab20a5da	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 10V, Negative-QTOF	splash10-0udj-0619000000-82a512ca66c61d3c62d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Negative-QTOF	splash10-0f7a-1849000000-602d6d7233eec6163c88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Negative-QTOF	splash10-052b-5900000000-2caae1c1f678d206077c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 10V, Positive-QTOF	splash10-000i-0329000000-b75d92bfb56094051aa4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 20V, Positive-QTOF	splash10-00kr-5779000000-6883529667bcce4bd868	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,15-TriHETRE 40V, Positive-QTOF	splash10-0a5c-9400000000-4eed147c310a013a1a7f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB027353

KNApSAcK ID

Not Available

Chemspider ID

35031961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53480356

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

Not Available

Showing metabocard for 11,12,15-TriHETRE (HMDB0010170)

MOL for HMDB0010170 (11,12,15-TriHETRE)

3D MOL for HMDB0010170 (11,12,15-TriHETRE)

3D SDF for HMDB0010170 (11,12,15-TriHETRE)

3D-SDF for HMDB0010170 (11,12,15-TriHETRE)

PDB for HMDB0010170 (11,12,15-TriHETRE)

3D PDB for HMDB0010170 (11,12,15-TriHETRE)

SMILES for HMDB0010170 (11,12,15-TriHETRE)

INCHI for HMDB0010170 (11,12,15-TriHETRE)

Structure for HMDB0010170 (11,12,15-TriHETRE)

3D Structure for HMDB0010170 (11,12,15-TriHETRE)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra