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	LMGP20059EAE
Common Name	PI(33:0/2:0)
Systematic Name	1-tritriacontanoyl-2-acetyl-sn-glycero-3-phosphoinositol
Synonyms	PI(35:0); PI(33:0/2:0)
Exact Mass	852.5728 (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	C44H85O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	SIPNZZNFLQLCER-FFLLCQCGSA-N
InChI	InChI=1S/C44H85O13P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-2 4-25-26-27-28-29-30-31-32-33-38(46)54-34-37(56-36(2)45)35-55-58(52,53)57-44-42(5 0)40(48)39(47)41(49)43(44)51/h37,39-44,47-51H,3-35H2,1-2H3,(H,52,53)/t37-,39?,40 -,41?,42?,43?,44-/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 CCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)