CHEBI:206875 - Brocazine A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Brocazine A
ChEBI ID CHEBI:206875
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C19H20N2O7S2
Net Charge 0
Average Mass 452.500
Monoisotopic Mass 452.07119
InChI InChI=1S/C19H20N2O7S2/c1-28-12-4-11(24)8-6-19-16(26)20-13-7(9(22)2-3-10(13)23)5-18(20,29-30-19)17(27)21(19)14(8)15(12)25/h2-3,7-8,10,12-15,23,25H,4-6H2,1H3/t7-,8+,10+,12+,13+,14+,15+,18-,19-/m1/s1
InChIKey YKOHVJYVUXMVQJ-GBNOLNRVSA-N
SMILES S1S[C@]23N([C@@H]4[C@@H](O)[C@@H](OC)CC([C@@H]4C2)=O)C([C@]15N([C@@H]6[C@@H](O)C=CC([C@H]6C5)=O)C3=O)=O
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Brocazine A (CHEBI:206875) is a 2,5-diketopiperazines (CHEBI:65061)
Brocazine A (CHEBI:206875) is a indoles (CHEBI:24828)
Brocazine A (CHEBI:206875) is a organic disulfide (CHEBI:35489)
Brocazine A (CHEBI:206875) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name
(1R,4S,5S,9S,11R,14S,15R,16S,19R)-5,15-dihydroxy-16-methoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone
Manual Xref Database
34982000 ChemSpider
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