In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP07029ACQ
Common Name	PIP[3'](O-16:0/14:1(9Z))
Systematic Name	1-hexadecyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	PIP[3'](O-30:1); PIP(O-16:0_14:1)
Exact Mass	846.4660 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C39H76O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	1-alkyl,2-acylglycerophosphoinositol monophosphates [GP0702]
PubChem Compound ID (CID)	-
InChIKey	-
InChI	-
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O )C1O)COCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)