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	LMGP20059CZZ
Common Name	PI(21:0/4:0)
Systematic Name	1-heneicosanoyl-2-butyryl-sn-glycero-3-phosphoinositol
Synonyms	PI(25:0); PI(21:0/4:0)
Exact Mass	712.4163 (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	C34H65O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoinositols [GP2005]
PubChem Compound ID (CID)	-
InChIKey	WHOJVOGOVJCRJF-IZRHHFCXSA-N
InChI	InChI=1S/C34H65O13P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(35) 44-24-26(46-28(36)22-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h 26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/t26-,29?,30-,31?,32?,33?,34-/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 CCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)