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	LMGP06010077
Common Name	PI(14:1(9Z)/12:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(26:1); PI(12:0_14:1)
Exact Mass	724.4163 (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	C35H65O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	VRKGYYGLEXMCBQ-OADJDBSASA-N
InChI	InChI=1S/C35H65O13P/c1-3-5-7-9-11-13-14-16-17-19-21-23-28(36)45-25-27(47-29(37)2 4-22-20-18-15-12-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)4 2/h9,11,27,30-35,38-42H,3-8,10,12-26H2,1-2H3,(H,43,44)/b11-9-/t27-,30?,31-,32?,3 3?,34?,35-/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\CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 49 Rings 1 Aromatic Rings 0 Rotatable Bonds 31   van der Waals Molecular Volume 727.88 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 7.90 Molar Refractivity 188.78