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	LMGP20069AAD
Common Name	PG(10:0/12:1(10E)(9Ke,12OH,12Ke))
Systematic Name	1-decanoyl-2-(9-oxo-11-carboxy-10E-undecenoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(22:1(OH,Ke2)); PG(10:0/12:1(OH,Ke2))
Exact Mass	624.2911 (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	C28H49O13P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	JAXCFZGDUCISCW-UVNJAQDFSA-N
InChI	InChI=1S/C28H49O13P/c1-2-3-4-5-6-9-12-15-27(34)38-21-25(22-40-42(36,37)39-20-24( 31)19-29)41-28(35)16-13-10-7-8-11-14-23(30)17-18-26(32)33/h17-18,24-25,29,31H,2- 16,19-22H2,1H3,(H,32,33)(H,36,37)/b18-17+/t24-,25+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O)(=O )O
MS Spectra	-
Status	Active (generated by computational methods)