CHEBI:65542 - Norcaesalpinin A

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ChEBI Name Norcaesalpinin A
ChEBI ID CHEBI:65542
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)29-18-11-21(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
InChIKey SOBRISMVUYEESV-XCTTXMKUSA-N
SMILES [H][C@@]12CC[C@@]3(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])Cc1occc1C2=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 A (CHEBI:65542) has role metabolite (CHEBI:25212)
Norcaesalpinin A (CHEBI:65542) is a benzofurans (CHEBI:35259)
Synonyms Sources
(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 diacetate ChEBI
[(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] 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);