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	LMGP07019ALV
Common Name	PIP[3'](14:1(9Z)/12:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	PIP[3'](26:1); PIP(12:0_14:1)
Exact Mass	804.3826 (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	C35H66O16P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Diacylglycerophosphoinositol monophosphates [GP0701]
PubChem Compound ID (CID)	-
InChIKey	DMLVQDUGAIDDSA-PATDYEFUSA-N
InChI	InChI=1S/C35H66O16P2/c1-3-5-7-9-11-13-14-16-17-19-21-23-28(36)47-25-27(49-29(37) 24-22-20-18-15-12-10-8-6-4-2)26-48-53(45,46)51-35-32(40)30(38)31(39)34(33(35)41) 50-52(42,43)44/h9,11,27,30-35,38-41H,3-8,10,12-26H2,1-2H3,(H,45,46)(H2,42,43,44) /b11-9-/t27-,30?,31?,32?,33?,34-,35+/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(CCCCCCC/C=C\CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)