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CHEBI:206875 - Brocazine A

ChEBI IDCHEBI:206875
ChEBI NameBrocazine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC19H20N2O7S2
Net Charge0
Average Mass452.510
Monoisotopic Mass452.07119
SMILESCO[C@H]1CC(=O)[C@@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]1O
InChIInChI=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
InChIKeyYKOHVJYVUXMVQJ-GBNOLNRVSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (25105722)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
34982000ChemSpider