Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	18818
Common Name:	PI(16:0/18:1(9Z))
Systematic Name:	1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)
RefMet Name:	PI 16:0/18:1(9Z)
Synonyms:	PI(16:0/18:1) [PubChem Synonyms]
Exact Mass:	836.5415 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C43H81O13P
InChIKey:	PDLAMJKMOKWLAJ-KTBSNPQYSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	Diacylglycerophosphoinositols [GP0601]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5771758
LIPID MAPS ID:	LMGP06010001
CHEBI ID:	73215
HMDB ID:	HMDB0009783
KEGG ID:	C00626
Plant Metabolite Hub(Pmhub):	MS000015471

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y