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CHEBI:187343 - Caesalpinin N

ChEBI IDCHEBI:187343
ChEBI NameCaesalpinin N
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H32O6
Net Charge0
Average Mass404.503
Monoisotopic Mass404.21989
SMILES[H][C@]12[C@H](C(C)=O)c3ccoc3C[C@]1([H])[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]1(O)C[C@@H]2O
InChIInChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1
InChIKeyUOELDQSKHYIUSX-SXODYGAESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Caesalpinin N (CHEBI:187343) is a diterpenoid (CHEBI:23849)
IUPAC Name 
[(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-][1]benzouran-1-yl] acetate
Manual XrefsDatabases
24846770ChemSpider