CHEBI:209395 - Brocazine B

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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 B
ChEBI ID CHEBI:209395
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C18H18N2O6S2
Net Charge 0
Average Mass 422.470
Monoisotopic Mass 422.06063
InChI InChI=1S/C18H18N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1,3,7-8,11-14,23-24H,2,4-6H2/t7-,8+,11+,12+,13+,14+,17-,18-/m1/s1
InChIKey NOMAQNRAYYWNOP-IMHILIGISA-N
SMILES S1S[C@]23N([C@@H]4[C@@H](O)CCC([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 B (CHEBI:209395) is a 2,5-diketopiperazines (CHEBI:65061)
Brocazine B (CHEBI:209395) is a indoles (CHEBI:24828)
Brocazine B (CHEBI:209395) is a organic disulfide (CHEBI:35489)
Brocazine B (CHEBI:209395) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name
(1R,4S,5S,9S,11R,14S,15S,19R)-5,15-dihydroxy-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
34981975 ChemSpider
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