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CHEBI:65542 - Norcaesalpinin A

ChEBI IDCHEBI:65542
ChEBI NameNorcaesalpinin A
Stars
DefinitionA natural product found in Caesalpinia crista and Caesalpinia bonducella.
Last Modified22 September 2014
DownloadsMolfile
FormulaC23H30O7
Net Charge0
Average Mass418.486
Monoisotopic Mass418.19915
SMILES[H][C@]12Cc3occc3C(=O)[C@]1([H])CC[C@@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C23H30O7/c1-12(24)29-18-11-21(3,4)23(27)8-6-14-16(22(23,5)20(18)30-13(2)25)10-17-15(19(14)26)7-9-28-17/h7,9,14,16,18,20,27H,6,8,10-11H2,1-5H3/t14-,16+,18+,20+,22+,23-/m1/s1
InChIKeySOBRISMVUYEESV-XCTTXMKUSA-N
Species of MetaboliteComponentSourceComments
Caesalpinia bonducella (IPNI:117113-3) seed (BTO:0001226) DOI (10.1016/S0040-4039(01)89961-5)
Caesalpinia crista (ncbitaxon:857495) seed kernel (BTO:0000668) PubMed (15921414)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Norcaesalpinin A (CHEBI:65542) has role metabolite (CHEBI:25212)
Norcaesalpinin A (CHEBI:65542) is a benzofurans (CHEBI:35259)
Synonyms  Source
(1R,2S,4aR,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,2-diyl diacetateChEBI
[(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetateChEBI
Citations