CHEBI:211324 - Cladosporin 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 Cladosporin B
ChEBI ID CHEBI:211324
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H22N2O4S2
Net Charge 0
Average Mass 442.550
Monoisotopic Mass 442.10210
InChI InChI=1S/C22H22N2O4S2/c1-13(25)28-17-10-6-8-15-12-22(30-3)19(26)23-16-9-5-4-7-14(16)11-21(23,29-2)20(27)24(22)18(15)17/h4-10,17-18H,11-12H2,1-3H3/t17-,18-,21+,22+/m0/s1
InChIKey ZHUVKAWBEQDOLB-MOXQZVSFSA-N
SMILES S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](OC(=O)C)C=CC4)C=5C=CC=CC5C2)C
Metabolite of Species Details
Cladosporiumspecies (NCBI:txid1707700) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Cladosporin B (CHEBI:211324) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name
[(1R,4S,5S,11R)-1,11-bis(methylsulanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,14,16,18-pentaen-5-yl] acetate
Manual Xref Database
35516720 ChemSpider
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