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)

Select appropriate tab below to view additional details:

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

Calculated physicochemical properties (?):

Heavy Atoms:	57
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	39
van der Waals Molecular volume:	866.28 Å3 molecule-1
Toplogical Polar Sufrace Area:	209.51 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	13
logP:	11.03
Molar Refractivity:	225.71
Fraction sp3 Carbons:	0.91
sp3 Carbons:	39

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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