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	LMGP20069DOJ
Common Name	PG(25:0/4:0)
Systematic Name	1-pentacosanoyl-2-butyryl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(29:0); PG(25:0/4:0)
Exact Mass	680.4628 (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	C35H69O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	QXASKCSAXJGQOM-JHOUSYSJSA-N
InChI	InChI=1S/C35H69O10P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24- 25-27-34(38)42-30-33(45-35(39)26-4-2)31-44-46(40,41)43-29-32(37)28-36/h32-33,36- 37H,3-31H2,1-2H3,(H,40,41)/t32-,33+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)