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	LMGP04059ACN
Common Name	LPG(0:0/12:0)
Systematic Name	2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	-
Exact Mass	428.2175 (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	C18H37O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Monoacylglycerophosphoglycerols [GP0405]
PubChem Compound ID (CID)	-
InChIKey	NTIFDVWQNKKARU-DLBZAZTESA-N
InChI	InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)27-17(13-20)15-26-28(23,24)25- 14-16(21)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/t16-,17+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)CO)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)