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	LMGL02019AU3
Common Name	DG(16:1(7Z)/12:0/0:0)
Systematic Name	1-(7Z-hexadecenoyl)-2-dodecanoyl-sn-glycerol
Synonyms	DG(28:1); DG(12:0_16:1)
Exact Mass	510.4284 (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	C31H58O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	FDVUBFWIIDTQER-SYQCEIMASA-N
InChI	InChI=1S/C31H58O5/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(33)35-28-29(27-32) 36-31(34)26-24-22-20-17-12-10-8-6-4-2/h15-16,29,32H,3-14,17-28H2,1-2H3/b16-15-/t 29-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCC/C=C\CCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)