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	LMGL02019FQE
Common Name	DG(12:0/0:0/14:1(9Z))
Systematic Name	1-dodecanoyl-3-(9Z-tetradecenoyl)-sn-glycerol
Synonyms	DG(26:1); DG(12:0_14:1)
Exact Mass	482.3971 (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	C29H54O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	AKFUPVIGOKBRBN-YLYQOIPRSA-N
InChI	InChI=1S/C29H54O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-26-27(30)25-33-28( 31)23-21-19-17-15-12-10-8-6-4-2/h9,11,27,30H,3-8,10,12-26H2,1-2H3/b11-9-/t27-/m1 /s1
SMILES	C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)