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	LMGP06010083
Common Name	PI(14:1(9Z)/16:1(9Z))
Systematic Name	1-(9Z-tetradecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(30:2); PI(14:1_16:1)
Exact Mass	778.4632 (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	C39H71O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	MBPVESDJPICYKG-FLIZCRSUSA-N
InChI	InChI=1S/C39H71O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-3 2(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)3 6(44)38(39)46/h10,12-13,15,31,34-39,42-46H,3-9,11,14,16-30H2,1-2H3,(H,47,48)/b12 -10-,15-13-/t31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO C(CCCCCCC/C=C\CCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 53 Rings 1 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 794.44 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 9.24 Molar Refractivity 207.15