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CHEBI:230647 - pkddia-ps

Default Structure
ChEBI IDCHEBI:230647
ChEBI Namepkddia-ps
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H60NO13P
Net Charge0
Average Mass721.822
Monoisotopic Mass721.38023
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O
InChIInChI=1S/C34H60NO13P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-32(39)45-25-29(26-46-49(43,44)47-27-30(35)34(41)42)48-33(40)22-19-16-13-14-17-20-28(36)23-24-31(37)38/h23-24,29-30H,2-22,25-27,35H2,1H3,(H,37,38)(H,41,42)(H,43,44)/b24-23+/t29-,30+/m1/s1
InChIKeyDKZIWZNHQKKQPC-ZSUVMSPYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
pkddia-ps (CHEBI:230647) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(E)-12-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4,12-dioxododec-2-enoic acid
Manual XrefsDatabases
113380882ChemSpider
LMGP20040004LIPID MAPS