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	LMGL05019AG9
Common Name	MGDG(13:0/12:0)
Systematic Name	1-tridecanoyl,2-dodecanoyl-3-3-O-β-D-galactosyl-sn-glycerol
Synonyms	MGDG(25:0); MGDG(12:0_13:0)
Exact Mass	632.4499 (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	C34H64O10
Category	Glycerolipids [GL]
Main Class	Glycosyldiradylglycerols [GL05]
Sub Class	Glycosyldiacylglycerols [GL0501]
PubChem Compound ID (CID)	-
InChIKey	SCYVCHCXNUDZOR-SDMSKIIKSA-N
InChI	InChI=1S/C34H64O10/c1-3-5-7-9-11-13-15-16-18-20-22-29(36)41-25-27(26-42-34-33(40 )32(39)31(38)28(24-35)44-34)43-30(37)23-21-19-17-14-12-10-8-6-4-2/h27-28,31-35,3 8-40H,3-26H2,1-2H3/t27-,28-,31+,32?,33?,34-/m1/s1
SMILES	C(O[C@@H]1O[C@H](CO)[C@H](O)C(O)C1O)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCC )=O
MS Spectra	-
Status	Active (generated by computational methods)