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	LMGL02029AVV
Common Name	DG(O-20:1(9Z)/18:3(6Z,9Z,12Z)/0:0)
Systematic Name	1-(9Z-eicosenyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
Synonyms	DG(O-38:4); DG(O-20:1_18:3)
Exact Mass	630.5587 (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	C41H74O4
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	1-alkyl,2-acylglycerols [GL0202]
PubChem Compound ID (CID)	-
InChIKey	RNWIXEPAKCEHEJ-BFQNSLHWSA-N
InChI	InChI=1S/C41H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44-39- 40(38-42)45-41(43)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,20-22 ,26,28,40,42H,3-11,13,15-17,19,23-25,27,29-39H2,1-2H3/b14-12-,21-20-,22-18-,28-2 6-/t40-/m0/s1
SMILES	OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)