9,10,13-Trihydroxy-(E)-11-octadecenoic acid
Basic information
- CAS
29907-57-1- Standard SMILES
CCCCCC(O)/C=C/C(O)C(O)CCCCCCCC(=O)O- InChIKey
NTVFQBIHLSPEGQ-BUHFOSPRSA-N- Molecular formula
- C18H34O5
- Average molar mass
- 330.5 g/mol
- Monoisotopic mass
- 330.24062418
Overview
9,10,13-TriHOME is a TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has a role as a human blood serum metabolite. It is a long-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and a TriHOME.
Names & identifiers
- Preferred name
- 9,10,13-Trihydroxy-(E)-11-octadecenoic acid
- IUPAC
- (E)-9,10,13-trihydroxyoctadec-11-enoic acid
Names & synonyms
9,10,13-Trihydroxy-11-octadecenoic acid29907-57-1(E)-9,10,13-Trihydroxy-11-octadecenoic acid9,10,13-3OHC18ADTXSID909043269,10,13-trihydroxy-(E)-11-octadecenoic acidRefChem:914657DTXCID4013334849,10,13-TriHOME(E)-9,10,13-trihydroxyoctadec-11-enoic acid(11E)-9,10,13-Trihydroxyoctadec-11-enoic acid9,10,13-TriHOME(11)
Show more names
11-Octadecenoic acid, 9,10,13-trihydroxy-, (11E)-185253-41-2SCHEMBL1134687CHEBI:34499135214-44-7LMFA02000168(11E)-9,10,13-trihydroxyoctadecenoic acid11-Octadecenoic acid, 9,10,13-trihydroxy-, (E)-
Database identifiers
- CAS
29907-57-1- PubChem CID
- 5282965
- DTXSID
DTXSID90904326- ChEBI
CHEBI:34499- Nikkaji
- J1.307.755J、J1.435.253H
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
- 23
- Formal charge
- 0
- Complexity
- 317
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Collision Cross Section186.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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