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	LMGP06079AAM
Common Name	LPI(P-22:1(9Z)/0:0)
Systematic Name	1-(1Z,9Z-docosenyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	638.3795 (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	C31H59O11P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1Z-alkenylglycerophosphoinositols [GP0607]
PubChem Compound ID (CID)	-
InChIKey	LLBSBRXGJKANKN-IUNZIEFRSA-N
InChI	InChI=1S/C31H59O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40 -23-25(32)24-41-43(38,39)42-31-29(36)27(34)26(33)28(35)30(31)37/h13-14,21-22,25- 37H,2-12,15-20,23-24H2,1H3,(H,38,39)/b14-13-,22-21-/t25-,26?,27-,28?,29?,30?,31- /m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=CCCCCCC/C=CCCCCCCCCC CCC
MS Spectra	-
Status	Active (generated by computational methods)