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	LMGL02019BYA
Common Name	DG(18:2(9E,11E)/12:0/0:0)
Systematic Name	1-(9E,11E-octadecadienoyl)-2-dodecanoyl-sn-glycerol
Synonyms	DG(30:2); DG(12:0_18:2)
Exact Mass	536.4441 (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	C33H60O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	PYWFSSMEOIPNJY-PRBXWZMMSA-N
InChI	InChI=1S/C33H60O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(35)37-30-31( 29-34)38-33(36)28-26-24-22-19-12-10-8-6-4-2/h13-16,31,34H,3-12,17-30H2,1-2H3/b14 -13+,16-15+/t31-/m0/s1
SMILES	OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)