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	LMGP06010962
Common Name	PI(12:0/12:0)
Systematic Name	1-2-di-dodecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(24:0); PI(12:0/12:0)
Exact Mass	698.4006 (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	C33H63O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	VMJRELYANFFHLC-PZRIFWELSA-N
InChI	InChI=1S/C33H63O13P/c1-3-5-7-9-11-13-15-17-19-21-26(34)43-23-25(45-27(35)22-20-1 8-16-14-12-10-8-6-4-2)24-44-47(41,42)46-33-31(39)29(37)28(36)30(38)32(33)40/h25, 28-33,36-40H,3-24H2,1-2H3,(H,41,42)/t25-,28?,29-,30?,31?,32?,33-/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 CCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 47 Rings 1 Aromatic Rings 0 Rotatable Bonds 30   van der Waals Molecular Volume 695.92 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 7.35 Molar Refractivity 179.64