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	LMGP04029AXF
Common Name	PG(O-20:1(9Z)/13:0)
Systematic Name	1-(9Z-eicosenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(O-33:1); PG(O-20:1/13:0)
Exact Mass	720.5305 (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	C39H77O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-alkyl,2-acylglycerophosphoglycerols [GP0402]
PubChem Compound ID (CID)	-
InChIKey	SSBCYCIPVOLBLS-GFZIUNDHSA-N
InChI	InChI=1S/C39H77O9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-45-35 -38(36-47-49(43,44)46-34-37(41)33-40)48-39(42)31-29-27-25-23-14-12-10-8-6-4-2/h1 8-19,37-38,40-41H,3-17,20-36H2,1-2H3,(H,43,44)/b19-18-/t37-,38+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCC/C=C\CCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)