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	LMGP06020049
Common Name	PI(O-20:0/17:0)
Systematic Name	1-eicosyl-2-heptadecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-37:0); PI(O-20:0/17:0)
Exact Mass	866.6248 (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	C46H91O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	HUTGXGYTSHBCJI-BRDWMNOVSA-N
InChI	InChI=1S/C46H91O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-3 7-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29- 27-25-23-18-16-14-12-10-8-6-4-2/h39,41-46,48-52H,3-38H2,1-2H3,(H,53,54)/t39-,41? ,42-,43?,44?,45?,46-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCC CCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 59 Rings 1 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 914.67 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 13.18 Molar Refractivity 240.01