CHEBI:66450 - Scutebarbatine J(rel)

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ChEBI Name Scutebarbatine J(rel)
ChEBI ID CHEBI:66450
Definition A natural product found in Scutellaria barbata.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C30H41NO8
Net Charge 0
Average Mass 543.64840
Monoisotopic Mass 543.28322
InChI InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3/t18-,21+,22-,23+,24+,25+,27-,28+,29+,30+/m1/s1
InChIKey QKISVSHUNJJKNY-CZIZJKDCSA-N
SMILES [H][C@]12C[C@@H](OCC)O[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(=O)c2cccnc2)[C@]2(COC(C)=O)[C@]1([H])CCC[C@]21CO1
Metabolite of Species Details
Scutellaria barbata (NCBI:txid396367) Found in aerial part (BTO:0001658). See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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 Scutebarbatine J(rel) (CHEBI:66450) has role metabolite (CHEBI:25212)
Scutebarbatine J(rel) (CHEBI:66450) is a aromatic carboxylic acid (CHEBI:33859)
Scutebarbatine J(rel) (CHEBI:66450) is a pyridines (CHEBI:26421)
Citation Waiting for Citations Type Source
18239311 PubMed citation Europe PMC
Last Modified
22 September 2014
General Comment
2014-10-17 Suggested Classification: ISA:furofuran(CHEBI:47790); ISA:oxolanes(CHEBI:26912); ISA:enol ether(CHEBI:47985); ISA:enone(CHEBI:51689); ISA:carboxylic ester(CHEBI:33308); ISA:epoxide(CHEBI:32955); ISA:monocarboxylic acid(CHEBI:25384); ISA:ether(CHEBI:25698); ISA:organonitrogen compound(CHEBI:35352); ISA:acetal(CHEBI:59769); ISA:carbonyl compound(CHEBI:36586);