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	LMGP06020080
Common Name	PI(O-16:0/18:2(9Z,12Z))
Systematic Name	1-hexadecyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-34:2); PI(O-16:0/18:2)
Exact Mass	820.5466 (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	C43H81O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	GYGWMZYZPZBMRR-KTIJOENKSA-N
InChI	InChI=1S/C43H81O12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(44)54-36(3 4-52-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(4 6)38(45)40(47)42(43)49/h11,13,17,19,36,38-43,45-49H,3-10,12,14-16,18,20-35H2,1-2 H3,(H,50,51)/b13-11-,19-17-/t36-,38?,39-,40?,41?,42?,43-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C 1O)COCCCCCCCCCCCCCCCC
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 857.49 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 11.56 Molar Refractivity 225.97