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	LMGP06029AKX
Common Name	PI(O-16:1(9Z)/21:0)
Systematic Name	1-(9Z-hexadecenyl)-2-heneicosanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-37:1); PI(O-16:1/21:0)
Exact Mass	864.6092 (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	C46H89O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	LKAZKCYWVNMMEJ-CQFWQJQNSA-N
InChI	InChI=1S/C46H89O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-40(4 7)57-39(37-55-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2)38-56-59(53,54)58-46-4 4(51)42(49)41(48)43(50)45(46)52/h14,16,39,41-46,48-52H,3-13,15,17-38H2,1-2H3,(H, 53,54)/b16-14-/t39-,41?,42-,43?,44?,45?,46-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O) COCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)