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	LMGP20059DOJ
Common Name	PI(25:0/4:0)
Systematic Name	1-pentacosanoyl-2-butyryl-sn-glycero-3-phosphoinositol
Synonyms	PI(29:0); PI(25:0/4:0)
Exact Mass	768.4789 (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	C38H73O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	ZNAKWNGEGDQPCC-YKAIFLCESA-N
InChI	InChI=1S/C38H73O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24- 25-27-31(39)48-28-30(50-32(40)26-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(4 3)37(38)45/h30,33-38,41-45H,3-29H2,1-2H3,(H,46,47)/t30-,33?,34-,35?,36?,37?,38-/ m1/s1
SMILES	[C@]([H])(OC(CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCC CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)