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	LMGP06010222
Common Name	PI(17:1(9Z)/16:0)
Systematic Name	1-(9Z-heptadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(33:1); PI(16:0_17:1)
Exact Mass	822.5258 (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	C42H79O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	NVSJINZWYKJPMB-HJMDWVRXSA-N
InChI	InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(43)52-32-34(3 3-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49)54-36(44)31-29-27-25-23-21- 18-16-14-12-10-8-6-4-2/h15,17,34,37-42,45-49H,3-14,16,18-33H2,1-2H3,(H,50,51)/b1 7-15-/t34-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(C CCCCCC/C=C\CCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 56 Rings 1 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 848.98 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 10.64 Molar Refractivity 221.10