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	LMGL02019FM1
Common Name	DG(10:0/0:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name	1-decanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
Synonyms	DG(30:5); DG(10:0_20:5)
Exact Mass	530.3971 (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	C33H54O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	RCQIQURQRGWQJL-JFJNLSPNSA-N
InChI	InChI=1S/C33H54O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(36)38- 30-31(34)29-37-32(35)27-25-23-21-10-8-6-4-2/h5,7,11-12,14-15,17-18,20,22,31,34H, 3-4,6,8-10,13,16,19,21,23-30H2,1-2H3/b7-5-,12-11-,15-14-,18-17-,22-20-/t31-/m1/s 1
SMILES	C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)