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	LMGP06010220
Common Name	PI(17:1(9Z)/15:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-pentadecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(32:1); PI(15:0_17:1)
Exact Mass	808.5102 (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	C41H77O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	QEWZGDIOKYRNTH-WPGMHDJWSA-N
InChI	InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-34(42)51-31-33(5 3-35(43)30-28-26-24-22-19-16-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)3 6(44)38(46)40(41)48/h15,17,33,36-41,44-48H,3-14,16,18-32H2,1-2H3,(H,49,50)/b17-1 5-/t33-,36?,37-,38?,39?,40?,41-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CC CCCCC/C=C\CCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 55 Rings 1 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 831.68 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 10.25 Molar Refractivity 216.48