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	LMGP20059ECA
Common Name	PI(34:0/2:0)
Systematic Name	1-tetratriacontanoyl-2-acetyl-sn-glycero-3-phosphoinositol
Synonyms	PI(36:0); PI(34:0/2:0)
Exact Mass	866.5884 (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	C45H87O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	RWHXFLCPAVIQJS-HRULAZKUSA-N
InChI	InChI=1S/C45H87O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-2 4-25-26-27-28-29-30-31-32-33-34-39(47)55-35-38(57-37(2)46)36-56-59(53,54)58-45-4 3(51)41(49)40(48)42(50)44(45)52/h38,40-45,48-52H,3-36H2,1-2H3,(H,53,54)/t38-,40? ,41-,42?,43?,44?,45-/m1/s1
SMILES	[C@]([H])(OC(C)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)