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CHEBI:188601 - thallusin

ChEBI IDCHEBI:188601
ChEBI Namethallusin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31NO7
Net Charge0
Average Mass457.523
Monoisotopic Mass457.21005
SMILES[H][C@@]12CC(c3ccc(C(=O)O)nc3C(=O)O)=C(C(=O)O)O[C@@]1(C)CC[C@]1([H])C(C)(C)CCC[C@@]21C
InChIInChI=1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17+,24-,25+/m1/s1
InChIKeyBKLYYLUMQLKOQV-USAPXKEJSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
thallusin (CHEBI:188601) is a organic heterotricyclic compound (CHEBI:26979)
thallusin (CHEBI:188601) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
3-[(4aS,6aR,10aR,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzochromen-2-yl]pyridine-2,6-dicarboxylic acid
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