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	LMGP06020088
Common Name	PI(O-18:0/18:0)
Systematic Name	1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-36:0); PI(O-18:0/18:0)
Exact Mass	852.6092 (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	C45H89O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	DCGQAFILALMHKI-HRULAZKUSA-N
InChI	InChI=1S/C45H89O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(3 7-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24- 22-20-18-16-14-12-10-8-6-4-2/h38,40-45,47-51H,3-37H2,1-2H3,(H,52,53)/t38-,40?,41 -,42?,43?,44?,45-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC CCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 58 Rings 1 Aromatic Rings 0 Rotatable Bonds 42   van der Waals Molecular Volume 897.37 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 12.79 Molar Refractivity 235.39