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	LMGP06079AAH
Common Name	LPI(P-20:0/0:0)
Systematic Name	1-(1Z-eicosenyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	612.3639 (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	C29H57O11P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1Z-alkenylglycerophosphoinositols [GP0607]
PubChem Compound ID (CID)	-
InChIKey	DVLZZDBTEFOZNX-HBICXKCRSA-N
InChI	InChI=1S/C29H57O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38-21-23 (30)22-39-41(36,37)40-29-27(34)25(32)24(31)26(33)28(29)35/h19-20,23-35H,2-18,21- 22H2,1H3,(H,36,37)/b20-19-/t23-,24?,25-,26?,27?,28?,29-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=CCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)