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CHEBI:210109 - Deoxyapoaranotin

ChEBI IDCHEBI:210109
ChEBI NameDeoxyapoaranotin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H16N2O5S2
Net Charge0
Average Mass428.491
Monoisotopic Mass428.05006
SMILESCC(=O)O[C@H]1C=COC=C2C[C@@]34SS[C@]5(Cc6ccccc6N5C3=O)C(=O)N4[C@@H]21
InChIInChI=1S/C20H16N2O5S2/c1-11(23)27-15-6-7-26-10-13-9-20-17(24)21-14-5-3-2-4-12(14)8-19(21,28-29-20)18(25)22(20)16(13)15/h2-7,10,15-16H,8-9H2,1H3/t15-,16-,19+,20+/m0/s1
InChIKeyNUWJPBORJRNCDP-XAMWDVODSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies KMD 901 (ncbitaxon:658537) - PubMed (21122037)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Deoxyapoaranotin (CHEBI:210109) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
[(1R,4S,5S,12R)-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,15,17,19-pentaen-5-yl] acetate
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27022859ChemSpider