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	LMGP04039ACN
Common Name	PG(P-16:1(11Z)/12:0)
Systematic Name	1-(1Z,11Z-hexadecadienyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-28:1); PG(P-16:1/12:0)
Exact Mass	648.4366 (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	C34H65O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	PXIIWOBWBLAGOD-ODUGITBQSA-N
InChI	InChI=1S/C34H65O9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-40-30-33(31-42-44 (38,39)41-29-32(36)28-35)43-34(37)26-24-22-20-18-12-10-8-6-4-2/h9,11,25,27,32-33 ,35-36H,3-8,10,12-24,26,28-31H2,1-2H3,(H,38,39)/b11-9-,27-25-/t32-,33+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCC/C=C\CCC C
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)