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	LMGP20069ABO
Common Name	PG(10:0/4:1(3E))
Systematic Name	1-decanoyl-2-3E-butenoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(14:1); PG(10:0/4:1)
Exact Mass	468.2124 (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	C20H37O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	JJLYKXWPXVQGAD-ZWKOTPCHSA-N
InChI	InChI=1S/C20H37O10P/c1-3-5-6-7-8-9-10-12-19(23)27-15-18(30-20(24)11-4-2)16-29-31 (25,26)28-14-17(22)13-21/h4,17-18,21-22H,2-3,5-16H2,1H3,(H,25,26)/t17-,18+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CC=C)=O)COC(CCCCCCCCC)=O)(=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)