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	LMGL02019FN0
Common Name	DG(11:0/0:0/12:0)
Systematic Name	1-undecanoyl-3-dodecanoyl-sn-glycerol
Synonyms	DG(23:0); DG(11:0_12:0)
Exact Mass	442.3658 (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	C26H50O5
Category	Glycerolipids [GL]
Main Class	Diradylglycerols [GL02]
Sub Class	Diacylglycerols [GL0201]
PubChem Compound ID (CID)	-
InChIKey	LODFRYCDVUQOHS-XMMPIXPASA-N
InChI	InChI=1S/C26H50O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-24(27)22-30-25(28)20- 18-16-14-12-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m1/s1
SMILES	C(OC(=O)CCCCCCCCCCC)[C@]([H])(O)COC(CCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)