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	LMGP05059ADF
Common Name	LPGP(0:0/18:3(6Z,9Z,12Z))
Systematic Name	2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	-
Exact Mass	586.2308 (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	C24H44O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	IBLSYYHGQOFWBD-SDNNVDCHSA-N
InChI	InChI=1S/C25H46O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)37-24(1 9-26)22-36-39(32,33)35-21-23(27)20-34-38(29,30)31/h6-7,9-10,12-13,23-24,26-27H,2 -5,8,11,14-22H2,1H3,(H,32,33)(H2,29,30,31)/b7-6-,10-9-,13-12-/t23-,24+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCC/C=CC/C=CC/C=CCCCCC)=O)CO)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)