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CHEBI:183867 - 2-[3-[(e)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1h-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid

Default Structure
ChEBI IDCHEBI:183867
ChEBI Name2-[3-[(e)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1h-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H46O10
Net Charge0
Average Mass590.710
Monoisotopic Mass590.30910
SMILESCC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C
InChIInChI=1S/C32H46O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,12-13,19-21,25,34,41H,11,14-16H2,1-9H3,(H,37,38)(H,39,40)/b13-12+
InChIKeyAEGZYCGXUREGSM-OUKQBFOZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
ChEBI Ontology
Outgoing Relation(s)
2-[3-[(e)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1h-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (CHEBI:183867) is a triterpenoid (CHEBI:36615)
IUPAC Name 
2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
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