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	LMGP06020019
Common Name	PI(O-18:0/12:0)
Systematic Name	1-octadecyl-2-dodecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-30:0); PI(O-18:0/12:0)
Exact Mass	768.5153 (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	C39H77O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	OONYYFUJSGUXAS-JPGPISLMSA-N
InChI	InChI=1S/C39H77O12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-48-30-32(5 0-33(40)28-26-24-22-20-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(4 3)38(39)45/h32,34-39,41-45H,3-31H2,1-2H3,(H,46,47)/t32-,34?,35-,36?,37?,38?,39-/ m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCC CCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 52 Rings 1 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 793.57 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 10.45 Molar Refractivity 207.69