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	LMGP04039ALV
Common Name	PG(P-18:1(9Z)/12:0)
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-30:1); PG(P-18:1/12:0)
Exact Mass	676.4679 (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	C36H69O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	WAVHYXYLIKAUPH-PBJXCKDJSA-N
InChI	InChI=1S/C36H69O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-42-32-35(33 -44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-12-10-8-6-4-2/h15-16,27,2 9,34-35,37-38H,3-14,17-26,28,30-33H2,1-2H3,(H,40,41)/b16-15-,29-27-/t34-,35+/m0/ s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCC/C=C\CCCCC CCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)