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	LMGL02019I4G
Common Name	DG(22:4(7Z,10Z,13Z,16Z)/0:0/10:0)
Systematic Name	1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-decanoyl-sn-glycerol
Synonyms	DG(32:4); DG(10:0_22:4)
Exact Mass	560.4441 (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	C35H60O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	QRDXMELRJDZISO-RGIPCXPESA-N
InChI	InChI=1S/C35H60O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-35( 38)40-32-33(36)31-39-34(37)29-27-25-23-10-8-6-4-2/h11-12,14-15,17-18,20-21,33,36 H,3-10,13,16,19,22-32H2,1-2H3/b12-11-,15-14-,18-17-,21-20-/t33-/m0/s1
SMILES	C(OC(=O)CCCCCCCCC)[C@]([H])(O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)