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CHEBI:226489 - Brocazine E

ChEBI IDCHEBI:226489
ChEBI NameBrocazine E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H20N2O6S2
Net Charge0
Average Mass424.500
Monoisotopic Mass424.07628
SMILESO=C1N2[C@H]3[C@H](C[C@]24SS[C@]12C[C@H]1[C@@H]([C@@H](O)C=C[C@@H]1O)N2C4=O)[C@@H](O)C=C[C@@H]3O
InChIInChI=1S/C18H20N2O6S2/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/h1-4,7-14,21-24H,5-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1
InChIKeyYCFNNAYJKHOFND-FQPNBHNHSA-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 E (CHEBI:226489) is a 2,5-diketopiperazines (CHEBI:65061)
Brocazine E (CHEBI:226489) is a indoles (CHEBI:24828)
Brocazine E (CHEBI:226489) is a organic disulfide (CHEBI:35489)
Brocazine E (CHEBI:226489) is a organic heteropentacyclic compound (CHEBI:38164)
IUPAC Name 
(1R,4S,5S,8S,9S,11R,14S,15S,18S,19S)-5,8,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16-diene-2,12-dione
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