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	LMGP06010836
Common Name	PI(20:0/12:0)
Systematic Name	1-eicosanoyl-2-dodecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(32:0); PI(12:0_20:0)
Exact Mass	810.5258 (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	C41H79O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	CAROCKXXWFXBQM-NBURIUCMSA-N
InChI	InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-34(42)5 1-31-33(53-35(43)30-28-26-24-21-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)3 6(44)38(46)40(41)48/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36?,37-,38?,39? ,40?,41-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCC CCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 55 Rings 1 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 834.32 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 10.47 Molar Refractivity 216.57