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CHEBI:167990 - PKHdiA-PS

ChEBI IDCHEBI:167990
ChEBI NamePKHdiA-PS
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H50NO13P
Net Charge0
Average Mass651.687
Monoisotopic Mass651.30198
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC(=O)/C=C/C(=O)O
InChIInChI=1S/C29H50NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(34)40-20-24(21-41-44(38,39)42-22-25(30)29(36)37)43-28(35)19-17-23(31)16-18-26(32)33/h16,18,24-25H,2-15,17,19-22,30H2,1H3,(H,32,33)(H,36,37)(H,38,39)/b18-16+/t24-,25+/m1/s1
InChIKeyJLIOQNFUGAUGHJ-ZIHYZGTESA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
PKHdiA-PS (CHEBI:167990) is a phosphatidyl-L-serine (CHEBI:18303)
IUPAC Name 
(E)-7-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4,7-dioxohept-2-enoic acid
Manual XrefsDatabases
LMGP20040012LIPID MAPS