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CHEBI:138194 - 1,2-dihexanoyl-sn-glycero-3-phosphocholine

Default Structure
ChEBI IDCHEBI:138194
ChEBI Name1,2-dihexanoyl-sn-glycero-3-phosphocholine
Stars
ASCII Name1,2-dihexanoyl-sn-glycero-3-phosphocholine
DefinitionA phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl.
Last Modified24 October 2017
Submitterlaimo
DownloadsMolfile
FormulaC20H40NO8P
Net Charge0
Average Mass453.513
Monoisotopic Mass453.24915
SMILESCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
InChIInChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/t18-/m1/s1
InChIKeyDVZARZBAWHITHR-GOSISDBHSA-N
Roles Classification
Chemical Role:
surfactant  A substance which lowers the surface tension of the medium in which it is dissolved, and/or the interfacial tension with other phases, and, accordingly, is positively adsorbed at the liquid/vapour and/or at other interfaces.
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
1,2-dihexanoyl-sn-glycero-3-phosphocholine (CHEBI:138194) has functional parent hexanoic acid (CHEBI:30776)
1,2-dihexanoyl-sn-glycero-3-phosphocholine (CHEBI:138194) has role surfactant (CHEBI:35195)
1,2-dihexanoyl-sn-glycero-3-phosphocholine (CHEBI:138194) is a phosphatidylcholine 12:0 (CHEBI:134298)
IUPAC Name 
(2R)-2,3-bis(hexanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
Synonyms  Source
PC(6:0/6:0)SUBMITTER
phosphatidylcholine (6:0/6:0)ChEBI
UniProt Name  Source
1,2-dihexanoyl-sn-glycero-3-phosphocholineUniProt
Registry NumbersSources
Reaxys:3723983Reaxys
Citations