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	LMGL02019HBW
Common Name	DG(18:2(9E,12E)/0:0/10:0)
Systematic Name	1-(9E,12E-octadecadienoyl)-3-decanoyl-sn-glycerol
Synonyms	DG(28:2); DG(10:0_18:2)
Exact Mass	508.4128 (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	C31H56O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	PEJMQZNWMPXTCI-ICDGQWNWSA-N
InChI	InChI=1S/C31H56O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(34)36-28-29( 32)27-35-30(33)25-23-21-19-10-8-6-4-2/h11-12,14-15,29,32H,3-10,13,16-28H2,1-2H3/ b12-11+,15-14+/t29-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)