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	LMGP06010246
Common Name	PI(17:2(9Z,12Z)/12:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(29:2); PI(12:0_17:2)
Exact Mass	764.4476 (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	C38H69O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	QQEDLNJPBUPTSY-FFQNENIWSA-N
InChI	InChI=1S/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(39)48-28-30(5 0-32(40)27-25-23-21-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(4 3)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/b11- 9-,15-14-/t30-,33?,34-,35?,36?,37?,38-/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 CC/C=C\C/C=C\CCCC)=O
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 33   van der Waals Molecular Volume 777.14 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 8.85 Molar Refractivity 202.53