EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:182728 - 3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

ChEBI IDCHEBI:182728
ChEBI Name3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O11
Net Charge0
Average Mass566.644
Monoisotopic Mass566.27271
SMILESC=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O
InChIInChI=1S/C29H42O11/c1-16-5-8-20-28(2,10-4-11-29(20,3)18(16)7-6-17-9-12-37-26(17)36)15-39-27-25(35)24(34)23(33)19(40-27)14-38-22(32)13-21(30)31/h9,18-20,23-25,27,33-35H,1,4-8,10-15H2,2-3H3,(H,30,31)
InChIKeyTZPGGHIYBMWPBI-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CHEBI:182728) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-uran-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid