Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:30:39 UTC

Update Date

2021-09-26 22:52:01 UTC

HMDB ID

HMDB0244347

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid

Description

(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid, also known as 11-dehydro-thromboxane B2, belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring. Based on a literature review very few articles have been published on (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (e)-7-[4-hydroxy-2-[(e)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic 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

  Mrv1533004261501052D          

 26 26  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    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  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0244347
     RDKit          3D
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.6904   -2.3317   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -0.9353   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.6726   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -0.8143   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.5637    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.4581    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.7746    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.4553   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.6067   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.5433   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.7724   -0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    2.8917    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    4.0144   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    2.5561    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    1.6342    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    2.3648    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.4208    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    0.3953   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.2445   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.0957    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353   -0.0444    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385    1.0519    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2293    0.9305    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834   -0.3062    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -0.4574    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9029   -1.3083    2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -3.0897   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761   -2.4230   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   -2.4921   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.7918   -3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158   -0.1898   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -1.3149   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.3813   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -0.0276    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -1.8289   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.5256    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.6596    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.2445    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -2.8182    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.3032   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -0.7380   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.5614    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    3.4602    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    2.1162    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.2913    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    2.7485    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.5152    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.3108   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.4862   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.2585   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.0476    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -1.0505    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887    0.0375   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    1.0155    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340    2.0508    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7221    0.9660    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    1.8077    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975   -1.7926    3.7759 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

  Mrv1533004261501052D          

 26 26  0  0  0  0            999 V2000
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    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  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244347

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)

> <INCHI_KEY>
KJYIVXDPWBUJBQ-UHFFFAOYSA-N

> <FORMULA>
C20H32O6

> <MOLECULAR_WEIGHT>
368.47

> <EXACT_MASS>
368.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.35595634881375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
2.924771171333332

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.407726559505786

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2730030102327685

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8469665790769447

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
100.2123

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244347
     RDKit          3D
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.6904   -2.3317   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -0.9353   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.6726   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -0.8143   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.5637    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.4581    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.7746    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.4553   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.6067   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.5433   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.7724   -0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    2.8917    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    4.0144   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    2.5561    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    1.6342    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    2.3648    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.4208    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    0.3953   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.2445   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.0957    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353   -0.0444    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385    1.0519    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2293    0.9305    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834   -0.3062    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -0.4574    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9029   -1.3083    2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -3.0897   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761   -2.4230   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   -2.4921   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.7918   -3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158   -0.1898   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -1.3149   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.3813   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -0.0276    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -1.8289   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.5256    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.6596    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.2445    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -2.8182    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.3032   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -0.7380   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.5614    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    3.4602    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    2.1162    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.2913    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    2.7485    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.5152    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.3108   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.4862   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.2585   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.0476    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -1.0505    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887    0.0375   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    1.0155    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340    2.0508    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7221    0.9660    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    1.8077    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975   -1.7926    3.7759 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669 -18.480   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

COMPND    HMDB0244347
HETATM    1  C1  UNL     1       6.690  -2.332  -2.235  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.164  -0.935  -2.469  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.877  -0.673  -1.671  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.147  -0.814  -0.204  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.981  -0.564   0.692  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.815  -1.458   0.585  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.283  -2.775   0.876  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.010  -1.455  -0.622  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.079  -0.607  -0.999  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.736   0.543  -0.117  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.853   1.772  -0.800  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.783   2.892   0.061  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.154   4.014  -0.263  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.213   2.556   1.398  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.986   1.634   1.235  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.086   2.365   0.773  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.701   0.421   0.385  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.650   0.395  -0.755  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.069   0.244  -0.457  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.647   0.096   0.706  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.135  -0.044   0.818  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.738   1.052   1.642  1.00  0.00           C  
HETATM   23  C19 UNL     1      -7.229   0.931   1.773  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.683  -0.306   2.423  1.00  0.00           C  
HETATM   25  O5  UNL     1      -8.948  -0.457   2.524  1.00  0.00           O  
HETATM   26  O6  UNL     1      -6.903  -1.308   2.929  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.941  -3.090  -2.546  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.576  -2.423  -2.933  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.081  -2.492  -1.214  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.972  -0.792  -3.550  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.916  -0.190  -2.076  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.081  -1.315  -2.055  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.582   0.381  -1.935  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.923  -0.028   0.049  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.602  -1.829  -0.009  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.727   0.526   0.644  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.399  -0.660   1.753  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.160  -1.245   1.497  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.588  -2.818   1.827  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.177  -2.303  -1.326  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.570  -0.738  -1.937  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.400   0.561   0.759  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.159   3.460   1.916  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.015   2.116   2.017  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.225   1.291   2.261  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.573   2.748   1.570  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.700  -0.515   0.984  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.557   1.311  -1.410  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.357  -0.486  -1.406  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.724   0.258  -1.351  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.129   0.048   1.649  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.403  -1.050   1.177  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.589   0.037  -0.214  1.00  0.00           H  
HETATM   54  H28 UNL     1      -5.315   1.015   2.664  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.534   2.051   1.190  1.00  0.00           H  
HETATM   56  H30 UNL     1      -7.722   0.966   0.767  1.00  0.00           H  
HETATM   57  H31 UNL     1      -7.635   1.808   2.317  1.00  0.00           H  
HETATM   58  H32 UNL     1      -7.098  -1.793   3.776  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7    8   38
CONECT    7   39
CONECT    8    9    9   40
CONECT    9   10   41
CONECT   10   11   17   42
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   43   44
CONECT   15   16   17   45
CONECT   16   46
CONECT   17   18   47
CONECT   18   19   48   49
CONECT   19   20   20   50
CONECT   20   21   51
CONECT   21   22   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   25   26
CONECT   26   58
END

HMDB0244347
     RDKit          3D
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
 58 58  0  0  0  0  0  0  0  0999 V2000
    6.6904   -2.3317   -2.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644   -0.9353   -2.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775   -0.6726   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -0.8143   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -0.5637    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -1.4581    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.7746    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.4553   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -0.6067   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.5433   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.7724   -0.7996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    2.8917    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    4.0144   -0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    2.5561    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    1.6342    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    2.3648    0.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.4208    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    0.3953   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.2445   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    0.0957    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1353   -0.0444    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7385    1.0519    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2293    0.9305    1.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834   -0.3062    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9485   -0.4574    2.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9029   -1.3083    2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -3.0897   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761   -2.4230   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   -2.4921   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -0.7918   -3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9158   -0.1898   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -1.3149   -2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.3813   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   -0.0276    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -1.8289   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266    0.5256    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.6596    1.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -1.2445    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -2.8182    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -2.3032   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5705   -0.7380   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.5614    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    3.4602    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151    2.1162    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.2913    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    2.7485    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.5152    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    1.3108   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -0.4862   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243    0.2585   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.0476    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4028   -1.0505    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887    0.0375   -0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3146    1.0155    2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340    2.0508    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7221    0.9660    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    1.8077    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0975   -1.7926    3.7759 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-7-[4-Hydroxy-2-[(e)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoate	Generator
11-Dehydro-thromboxane b2	HMDB
11-Dehydrothromboxane b2	HMDB
11-Keto-thromboxane b2	HMDB
7-[4-Hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₂O₆

Average Molecular Weight

368.47

Monoisotopic Molecular Weight

368.21988875

IUPAC Name

7-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoic acid

Traditional Name

7-[4-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-6-oxooxan-3-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)

InChI Key

KJYIVXDPWBUJBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Thromboxanes

Alternative Parents

Substituents

Thromboxane
Long-chain fatty acid
Delta valerolactone
Heterocyclic fatty acid
Hydroxy fatty acid
Delta_valerolactone
Unsaturated fatty acid
Oxane
Fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	ALOGPS
logP	2.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	100.21 m³·mol⁻¹	ChemAxon
Polarizability	41.36 Å³	ChemAxon
Number of Rings	1	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]+	195.998	30932474
DeepCCS	[M-H]-	193.64	30932474
DeepCCS	[M-2H]-	226.526	30932474
DeepCCS	[M+Na]+	202.091	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O)O[Si](C)(C)C	3064.0	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O)O[Si](C)(C)C	2825.9	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O)O[Si](C)(C)C	3879.8	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #2	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O	3001.9	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #2	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O	2831.0	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #2	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O	3864.0	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C	2987.3	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C	2866.2	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C	3973.4	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O)O[Si](C)(C)C	2985.6	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O)O[Si](C)(C)C	2875.8	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O)O[Si](C)(C)C	3530.9	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #2	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2991.2	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #2	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2910.3	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #2	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3609.8	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	2930.0	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	2913.6	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C	3616.9	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,3TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2888.1	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,3TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2946.6	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,3TMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3204.9	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3317.4	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3046.3	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3917.9	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #2	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O	3230.9	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #2	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O	3050.7	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #2	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O	3916.6	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3251.6	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3089.7	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,1TBDMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3979.8	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3456.1	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3273.8	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3616.7	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #2	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3492.2	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #2	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3322.1	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #2	CCCCCC(C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3671.3	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3414.2	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3308.1	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,2TBDMS,isomer #3	CCCCCC(O)C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C	3695.3	Standard polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,3TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3623.4	Semi standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,3TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3502.7	Standard non polar	33892256
(E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid,3TBDMS,isomer #1	CCCCCC(C=CC1OC(=O)CC(O[Si](C)(C)C(C)(C)C)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3339.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-8694000000-b3e1575c156ad43560a4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid 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 - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid 10V, Positive-QTOF	splash10-0ue9-0009000000-2495d4fd29ecbe54542c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid 20V, Positive-QTOF	splash10-053u-9314000000-50e0714da1dd551fc405	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid 40V, Positive-QTOF	splash10-067i-9300000000-fdf67ce1738087b8440c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid 10V, Negative-QTOF	splash10-014i-0009000000-03251a704cebdfe34808	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid 20V, Negative-QTOF	splash10-066s-1049000000-afb6c183b0f042652b2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid 40V, Negative-QTOF	splash10-000l-8692000000-ca867302a7906d2e249f	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

1366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1409

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 (E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid (HMDB0244347)

MOL for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

3D MOL for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

3D SDF for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

3D-SDF for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

PDB for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

3D PDB for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

SMILES for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

INCHI for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

Structure for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

3D Structure for HMDB0244347 ((E)-7-[4-Hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra