Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	19672
Common Name:	PI(18:0/16:1(9Z))
Systematic Name:	1-octadecanoyl-2-(9Z-hexadecenoyl)-glycero-3-phospho-(1'-myo-inositol)
RefMet Name:	PI 18:0/16:1(9Z)
Synonyms:	[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:	QMAMEGDTQPWOEM-YMSWWMEOSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphoinositols [GP06]
LIPID MAPS subclass:	Diacylglycerophosphoinositols [GP0601]
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)O[C@H]1C(O)[C@@H](O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52928310
LIPID MAPS ID:	LMGP06010857
CHEBI ID:	88557
HMDB ID:	HMDB0009806

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