CHEBI:65543 - Norcaesalpinin B

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ChEBI Name Norcaesalpinin B
ChEBI ID CHEBI:65543
Definition A natural product found in Caesalpinia crista and Caesalpinia bonducella.
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C23H30O7
Net Charge 0
Average Mass 418.48010
Monoisotopic Mass 418.19915
InChI InChI=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
InChIKey MPFACQITBMQUJJ-PQIIFOIOSA-N
SMILES [H][C@@]12CC[C@@]3(O)C(C)(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=O)OC(C)=O
Metabolite of Species Details
Caesalpinia bonducella (IPNI:117113-3) Found in seed (BTO:0001226). See: DOI
Caesalpinia crista (NCBI:txid857495) Found in seed kernel (BTO:0000668). See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Norcaesalpinin B (CHEBI:65543) has role metabolite (CHEBI:25212)
Norcaesalpinin B (CHEBI:65543) is a benzofurans (CHEBI:35259)
Synonyms Sources
(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 diacetate ChEBI
[(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] acetate ChEBI
Citation Waiting for Citations Type Source
15921414 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:aromatic ketone(CHEBI:76224); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:furans(CHEBI:24129); ISA:tertiary alcohol(CHEBI:26878); ISA:organic hydroxy compound(CHEBI:33822); ISA:carboxylic ester(CHEBI:33308); ISA:monocarboxylic acid(CHEBI:25384); ISA:organonitrogen compound(CHEBI:35352); ISA:ether(CHEBI:25698);