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	LMGP06020003
Common Name	PI(O-16:0/13:0)
Systematic Name	1-hexadecyl-2-tridecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-29:0); PI(O-16:0/13:0)
Exact Mass	754.4996 (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	C38H75O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	WVUNFFREXHOCKE-IIEIGQBVSA-N
InChI	InChI=1S/C38H75O12P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-47-29-31(49-32(3 9)27-25-23-21-19-14-12-10-8-6-4-2)30-48-51(45,46)50-38-36(43)34(41)33(40)35(42)3 7(38)44/h31,33-38,40-44H,3-30H2,1-2H3,(H,45,46)/t31-,33?,34-,35?,36?,37?,38-/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 CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 1 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 776.27 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 10.06 Molar Refractivity 203.07