Trioxilin A3
Basic information
- CAS
68860-46-8- Standard SMILES
CCCCC/C=C\C[C@H](O)[C@H](O)/C=C/C(O)C/C=C\CCCC(=O)O- InChIKey
WPLPEZUSILBTGP-CIQDQOFUSA-N- Molecular formula
- C20H34O5
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.24062418
Overview
Trioxilin A3 is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It is functionally related to a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).
Names & identifiers
- Preferred name
- Trioxilin A3
- IUPAC
- (5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
Names & synonyms
Trioxilin A3(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid8,11R,12S-trihydroxy-5Z,9E,14Z-eicosatrienoic acid(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoateSCHEMBL30468657CHEBI:36203LMFA030900028,11R,12S-triOH 5c9t14c-20:38,11R,12S-triOH 5c9t14c-C20:38,11,12-trihydroxy-5,9,14-eicosatrienoate
Show more names
(8,11R,12S)-OH 5c9t14t-20:3(8,11R,12S)-OH 5c9t14t-C20:38,11R,12S-trihydroxy-5Z,9E,14Z-eicosatrienoateQ27104338(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoate(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoate
Database identifiers
- CAS
68860-46-8- PubChem CID
- 5283208
- ChEBI
CHEBI:36203
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 15
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 414
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Eicosanoids [FA03] -> Hepoxilins [FA0309]
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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Related reactions
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