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	LMGP06010078
Common Name	PI(14:1(9Z)/13:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-tridecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(27:1); PI(13:0_14:1)
Exact Mass	738.4319 (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	C36H67O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	CEZXTOJXRHPNGA-XHXJZTKVSA-N
InChI	InChI=1S/C36H67O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-29(37)46-26-28(48-30(38)2 5-23-21-19-16-14-12-10-8-6-4-2)27-47-50(44,45)49-36-34(42)32(40)31(39)33(41)35(3 6)43/h9,11,28,31-36,39-43H,3-8,10,12-27H2,1-2H3,(H,44,45)/b11-9-/t28-,31?,32-,33 ?,34?,35?,36-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCC CCC/C=C\CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 1 Aromatic Rings 0 Rotatable Bonds 32   van der Waals Molecular Volume 745.18 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 8.29 Molar Refractivity 193.39