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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:25:52 UTC

Update Date

2021-09-26 23:01:53 UTC

HMDB ID

HMDB0250426

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid

Description

(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3e,7e,11r,12e)-11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0250426
     RDKit          3D
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trieno...
 56 55  0  0  0  0  0  0  0  0999 V2000
    1.9855   -2.8782   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.9801   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.0670   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2642    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.3708    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -1.1268    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.1078    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.7646   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.1284    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.3209    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717    1.2856    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    1.6455    2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    1.8764    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380    2.6151   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816    0.8142   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -1.0897    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.1417   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.7099   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.7194   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.1279   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    1.5822    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    2.3147    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    1.7281    2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    3.6745    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -2.2413   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -3.4319   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.6258   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -2.7712   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -1.9781    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -0.6758    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    0.2766    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.2803   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -1.7261    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -2.1217    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -3.1379    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.5213   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    0.1991   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -0.0615    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396    2.6076    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    2.4870   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666    2.2913   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    3.7083   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.9189   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.8338   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   -0.1720   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.4427    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -1.6552    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.4805   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.6642   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    1.3241    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    0.4251   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -1.1271   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.2409   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    2.3440   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    0.9693    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    4.2092    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

  Mrv1652309112109262D          

 24 23  0  0  0  0            999 V2000
    7.8375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    2.4454    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250426

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-15(2)18(21)11-13-20(5,24)12-7-10-16(3)8-6-9-17(4)14-19(22)23/h9-11,13,15,24H,6-8,12,14H2,1-5H3,(H,22,23)

> <INCHI_KEY>
HHAZEYQYXPTXMT-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.312534887932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.430819651666665

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.634955821850834

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.871218727735166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.958470323555174

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
100.34369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250426
     RDKit          3D
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trieno...
 56 55  0  0  0  0  0  0  0  0999 V2000
    1.9855   -2.8782   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.9801   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.0670   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2642    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.3708    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -1.1268    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.1078    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.7646   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.1284    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.3209    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717    1.2856    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    1.6455    2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    1.8764    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380    2.6151   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6282   -1.0897    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2290    0.7099   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.7194   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.1279   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    1.5822    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    2.3147    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    1.7281    2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    3.6745    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -2.2413   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -3.4319   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.6258   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -2.7712   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -1.9781    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -0.6758    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    0.2766    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.2803   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8491   -0.0615    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396    2.6076    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    2.4870   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5859    0.9189   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.8338   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   -0.1720   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.4427    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -1.6552    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.4805   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.6642   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    1.3241    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    0.4251   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -1.1271   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.2409   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    2.3440   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    0.9693    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    4.2092    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      14.630   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.630   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.320   8.002   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.550   9.336   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.010   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.080   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.574   4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   24                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0250426
HETATM    1  C1  UNL     1       1.986  -2.878  -1.576  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.575  -1.980  -0.423  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.333  -2.067  -0.005  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.189  -1.264   1.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.357  -0.371   0.729  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.563  -1.127   0.226  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.041  -2.108   1.311  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.361  -1.765  -0.977  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.652  -0.128   0.113  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.210   0.321   1.211  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.272   1.286   1.283  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.736   1.646   2.390  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.841   1.876   0.050  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.738   2.615  -0.672  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.482   0.814  -0.837  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.628  -1.090   0.113  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.167  -0.142  -0.970  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.229   0.710  -0.318  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.484   0.719  -0.697  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.976  -0.128  -1.829  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.460   1.582   0.009  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.785   2.315   1.082  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.446   1.728   2.131  1.00  0.00           O  
HETATM   24  O4  UNL     1       5.502   3.675   0.967  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.187  -2.241  -2.434  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.912  -3.432  -1.315  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.198  -3.626  -1.692  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.335  -2.771  -0.495  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.630  -1.978   1.863  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.531  -0.676   1.665  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.661   0.277   1.547  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.016   0.280  -0.107  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.658  -1.726   2.269  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.149  -2.122   1.376  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.713  -3.138   1.061  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.077  -1.521  -1.597  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.957   0.199  -0.852  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.849  -0.062   2.188  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.640   2.608   0.319  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.742   2.487  -0.202  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.667   2.291  -1.735  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.944   3.708  -0.629  1.00  0.00           H  
HETATM   43  H19 UNL     1      -7.586   0.919  -0.848  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.033   0.834  -1.835  1.00  0.00           H  
HETATM   45  H21 UNL     1      -6.278  -0.172  -0.377  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.332  -0.443   0.939  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.523  -1.655   0.455  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.301   0.480  -1.274  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.517  -0.664  -1.860  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.866   1.324   0.497  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.797   0.425  -2.762  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.494  -1.127  -1.840  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.089  -0.241  -1.732  1.00  0.00           H  
HETATM   54  H30 UNL     1       6.916   2.344  -0.688  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.301   0.969   0.435  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.842   4.209   0.170  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   16
CONECT    3    4   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8    9
CONECT    7   33   34   35
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   12   13
CONECT   13   14   15   39
CONECT   14   40   41   42
CONECT   15   43   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   19   50
CONECT   19   20   21
CONECT   20   51   52   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0250426
     RDKit          3D
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trieno...
 56 55  0  0  0  0  0  0  0  0999 V2000
    1.9855   -2.8782   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.9801   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -2.0670   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -1.2642    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.3708    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -1.1268    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.1078    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607   -1.7646   -0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.1284    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.3209    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717    1.2856    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    1.6455    2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8411    1.8764    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380    2.6151   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816    0.8142   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -1.0897    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.1417   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    0.7099   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841    0.7194   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.1279   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    1.5822    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    2.3147    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    1.7281    2.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    3.6745    0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -2.2413   -2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -3.4319   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.6258   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -2.7712   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -1.9781    1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -0.6758    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    0.2766    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156    0.2803   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581   -1.7261    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -2.1217    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -3.1379    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -1.5213   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9567    0.1991   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491   -0.0615    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6396    2.6076    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    2.4870   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666    2.2913   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9436    3.7083   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    0.9189   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.8338   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2780   -0.1720   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.4427    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -1.6552    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    0.4805   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.6642   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657    1.3241    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965    0.4251   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -1.1271   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886   -0.2409   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158    2.3440   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3010    0.9693    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8420    4.2092    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoate	Generator
11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoate	HMDB

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.472

Monoisotopic Molecular Weight

336.23005951

IUPAC Name

11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid

Traditional Name

11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-15(2)18(21)11-13-20(5,24)12-7-10-16(3)8-6-9-17(4)14-19(22)23/h9-11,13,15,24H,6-8,12,14H2,1-5H3,(H,22,23)

InChI Key

HHAZEYQYXPTXMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Acryloyl-group
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.02	ALOGPS
logP	4.43	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.34 m³·mol⁻¹	ChemAxon
Polarizability	39.31 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]+	191.483	30932474
DeepCCS	[M-H]-	189.125	30932474
DeepCCS	[M-2H]-	222.012	30932474
DeepCCS	[M+Na]+	197.576	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid	CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O	4266.3	Standard polar	33892256
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid	CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O	2355.6	Standard non polar	33892256
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid	CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O	2448.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TMS,isomer #1	CC(=CCCC(C)(C=CC(O[Si](C)(C)C)=C(C)C)O[Si](C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C	2678.0	Semi standard non polar	33892256
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TMS,isomer #1	CC(=CCCC(C)(C=CC(O[Si](C)(C)C)=C(C)C)O[Si](C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C	2519.9	Standard non polar	33892256
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TMS,isomer #1	CC(=CCCC(C)(C=CC(O[Si](C)(C)C)=C(C)C)O[Si](C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C	2617.8	Standard polar	33892256
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TBDMS,isomer #1	CC(=CCCC(C)(C=CC(O[Si](C)(C)C(C)(C)C)=C(C)C)O[Si](C)(C)C(C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C(C)(C)C	3366.9	Semi standard non polar	33892256
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TBDMS,isomer #1	CC(=CCCC(C)(C=CC(O[Si](C)(C)C(C)(C)C)=C(C)C)O[Si](C)(C)C(C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C(C)(C)C	3046.3	Standard non polar	33892256
(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TBDMS,isomer #1	CC(=CCCC(C)(C=CC(O[Si](C)(C)C(C)(C)C)=C(C)C)O[Si](C)(C)C(C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C(C)(C)C	2835.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-007o-6973000000-6671f1bc0733d3ec5bb9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 10V, Positive-QTOF	splash10-014r-1379000000-bacf49d0fdf168cb02dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 20V, Positive-QTOF	splash10-0f8c-4693000000-1f3247d9b17128ab8857	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 40V, Positive-QTOF	splash10-0006-9300000000-0e2ce40b50a7e4dfada5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 10V, Negative-QTOF	splash10-000i-0009000000-37c18b43677a66c7b0e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 20V, Negative-QTOF	splash10-01ba-1095000000-b2fbf8138fd71c5638ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 40V, Negative-QTOF	splash10-05i0-5593000000-f7a60c99aa6583aa0f01	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid (HMDB0250426)

MOL for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

3D MOL for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

3D SDF for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

3D-SDF for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

PDB for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

3D PDB for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

SMILES for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

INCHI for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

Structure for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

3D Structure for HMDB0250426 ((3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra