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	LMGP07019AAC
Common Name	PIP[3'](10:0/12:0)
Systematic Name	1-decanoyl-2-dodecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	PIP[3'](22:0); PIP(10:0_12:0)
Exact Mass	750.3357 (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	C31H60O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	VQPCNDLZCODVMP-ZCNOSHHUSA-N
InChI	InChI=1S/C31H60O16P2/c1-3-5-7-9-11-12-14-16-18-20-25(33)45-23(21-43-24(32)19-17- 15-13-10-8-6-4-2)22-44-49(41,42)47-31-28(36)26(34)27(35)30(29(31)37)46-48(38,39) 40/h23,26-31,34-37H,3-22H2,1-2H3,(H,41,42)(H2,38,39,40)/t23-,26?,27?,28?,29?,30- ,31+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O) COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)