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	LMGP06020020
Common Name	PI(O-18:0/13:0)
Systematic Name	1-octadecyl-2-tridecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-31:0); PI(O-18:0/13:0)
Exact Mass	782.5309 (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	C40H79O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	QAOBYYLNEBGNNT-ORPSVMIHSA-N
InChI	InChI=1S/C40H79O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-49-31-33(5 1-34(41)29-27-25-23-21-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)3 7(44)39(40)46/h33,35-40,42-46H,3-32H2,1-2H3,(H,47,48)/t33-,35?,36-,37?,38?,39?,4 0-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCC CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 53 Rings 1 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 810.87 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 10.84 Molar Refractivity 212.31