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	LMGP20069DNQ
Common Name	PG(25:0/2:0)
Systematic Name	1-pentacosanoyl-2-acetyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(27:0); PG(25:0/2:0)
Exact Mass	652.4315 (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	C33H65O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	AQINVJIMKSENFZ-AJQTZOPKSA-N
InChI	InChI=1S/C33H65O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-2 4-25-33(37)40-28-32(43-30(2)35)29-42-44(38,39)41-27-31(36)26-34/h31-32,34,36H,3- 29H2,1-2H3,(H,38,39)/t31-,32+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(C)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)