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	LMGP06010079
Common Name	PI(14:1(9Z)/14:0)
Systematic Name	1-(9Z-tetradecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(28:1); PI(14:0_14:1)
Exact Mass	752.4476 (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	C37H69O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	ZABBEEVCVZKMHZ-LHCJQQTESA-N
InChI	InChI=1S/C37H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)47-27-29(49-31(39)2 6-24-22-20-18-16-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)3 6(37)44/h9,11,29,32-37,40-44H,3-8,10,12-28H2,1-2H3,(H,45,46)/b11-9-/t29-,32?,33- ,34?,35?,36?,37-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCC CCCC/C=C\CCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 1 Aromatic Rings 0 Rotatable Bonds 33   van der Waals Molecular Volume 762.48 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 8.68 Molar Refractivity 198.01