Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	20973
Common Name:	PA(16:0/18:3(9Z,12Z,15Z))
Systematic Name:	1-hexadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-glycero-3-phosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	670.4574 (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:	C37H67O8P
InChIKey:	IBNMUXZRFLNINV-RGDIWOFYSA-N
LIPID MAPS Category:	Glycerophospholipids [GP]
LIPID MAPS mainclass:	Glycerophosphates [GP10]
LIPID MAPS subclass:	Diacylglycerophosphates [GP1001]
SMILES:	CC/C=CC/C=CC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52929561
LIPID MAPS ID:	LMGP10010975
HMDB ID:	HMDB0114837

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