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	LMGP04059AB6
Common Name	LPG(26:2(5Z,9E)/0:0)
Systematic Name	1-(5Z,9E-hexacosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	-
Exact Mass	620.4053 (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	C32H61O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Monoacylglycerophosphoglycerols [GP0405]
PubChem Compound ID (CID)	-
InChIKey	IJTQAPYRAXUYDR-UGFIXEKFSA-N
InChI	InChI=1S/C32H61O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23- 24-25-32(36)39-27-31(35)29-41-42(37,38)40-28-30(34)26-33/h17-18,21-22,30-31,33-3 5H,2-16,19-20,23-29H2,1H3,(H,37,38)/b18-17+,22-21-/t30-,31+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(O)COC(CCC/C=CCC/C=C/CCCCCCCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)