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CHEBI:65543 - Norcaesalpinin B

ChEBI IDCHEBI:65543
ChEBI NameNorcaesalpinin B
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@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21C
InChIInChI=1S/C23H30O7/c1-12(24)29-18-11-19(30-13(2)25)22(5)16-10-17-15(7-9-28-17)20(26)14(16)6-8-23(22,27)21(18,3)4/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16+,18-,19+,22+,23-/m1/s1
InChIKeyMPFACQITBMQUJJ-PQIIFOIOSA-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 B (CHEBI:65543) has role metabolite (CHEBI:25212)
Norcaesalpinin B (CHEBI:65543) is a benzofurans (CHEBI:35259)
Synonyms  Source
[(1S,3R,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-3-yl] acetateChEBI
(1S,3R,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-1,3-diyl diacetateChEBI
Citations