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6-trans-5,12,18-triHEPE

PubChem CID
52921896
Structure
6-trans-5,12,18-triHEPE_small.png
6-trans-5,12,18-triHEPE_3D_Structure.png
Molecular Formula
Synonyms
  • 6-trans-5,12,18-triHEPE
  • 5,12,18-trihydroxy-6E,8E,10E,14Z,16Z-eicosapentaenoic acid
  • CHEBI:165272
  • LMFA03070041
  • (6E,8E,10E,14Z,16Z)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
Molecular Weight
350.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-06-09
  • Modify:
    2024-12-21
Description
6-trans-5,12,18-triHEPE is a HEPE.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
6-trans-5,12,18-triHEPE.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6E,8E,10E,14Z,16Z)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8-,12-6+,13-7+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

AOPOCGPBAIARAV-KLEUAVBUSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC(/C=C\C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C20H30O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Lipid Maps ID (LM_ID)

2.3.3 Metabolomics Workbench ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
350.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
350.20932405 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
350.20932405 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
98Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
488
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

3.2 Chemical Classes

3.2.1 Lipids

Fatty Acyls [FA] -> Eicosanoids [FA03] -> Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]

5 Classification

5.1 ChEBI Ontology

5.2 LIPID MAPS Classification

5.3 MolGenie Organic Chemistry Ontology

6 Information Sources

CONTENTS