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	LMGP08029AAL
Common Name	PIP2[3',4'](O-14:0/17:0)
Systematic Name	1-tetradecyl-2-heptadecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](O-31:0); PIP2(O-14:0_17:0)
Exact Mass	942.4636 (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	C40H81O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	YPLKTMQXKGHLCI-QLHAZXJJSA-N
InChI	InChI=1S/C40H81O18P3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34(41)55-33(31- 53-30-28-26-24-22-20-16-14-12-10-8-6-4-2)32-54-61(51,52)58-38-35(42)36(43)39(56- 59(45,46)47)40(37(38)44)57-60(48,49)50/h33,35-40,42-44H,3-32H2,1-2H3,(H,51,52)(H 2,45,46,47)(H2,48,49,50)/t33-,35?,36?,37?,38+,39?,40+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O )(O)O)C(O)C1O)COCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)