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	LMGP06020045
Common Name	PI(O-20:0/14:1(9Z))
Systematic Name	1-eicosyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-34:1); PI(O-20:0/14:1)
Exact Mass	822.5622 (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	C43H83O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	XHBAJQIENPOPDE-YVEYOLQNSA-N
InChI	InChI=1S/C43H83O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-52-3 4-36(54-37(44)32-30-28-26-24-22-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(4 6)38(45)40(47)42(43)49/h10,12,36,38-43,45-49H,3-9,11,13-35H2,1-2H3,(H,50,51)/b12 -10-/t36-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCC)=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 56 Rings 1 Aromatic Rings 0 Rotatable Bonds 39   van der Waals Molecular Volume 860.13 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 11.78 Molar Refractivity 226.06