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CHEBI:66449 - Scutebarbatine I(rel)

Default Structure
ChEBI IDCHEBI:66449
ChEBI NameScutebarbatine I(rel)
Stars
DefinitionA natural product found in Scutellaria barbata.
Last Modified22 September 2014
DownloadsMolfile
FormulaC30H41NO8
Net Charge0
Average Mass543.657
Monoisotopic Mass543.28322
SMILES[H][C@]12C[C@H](OCC)O[C@@]1([H])O[C@]([H])([C@@]1(C)[C@H](C)C[C@H](OC(=O)c3cccnc3)[C@@]3(COC(C)=O)[C@]4(CCC[C@]13[H])CO4)C2
InChIInChI=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
InChIKeyQKISVSHUNJJKNY-MSTMNAHCSA-N
Species of MetaboliteComponentSourceComments
Scutellaria barbata (ncbitaxon:396367) aerial part (BTO:0001658) PubMed (18239311)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
Scutebarbatine I(rel) (CHEBI:66449) has role metabolite (CHEBI:25212)
Scutebarbatine I(rel) (CHEBI:66449) is a aromatic carboxylic acid (CHEBI:33859)
Scutebarbatine I(rel) (CHEBI:66449) is a pyridines (CHEBI:26421)
Citations