CHEBI:206434 - Penicisulfuranol C

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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 Penicisulfuranol C
ChEBI ID CHEBI:206434
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C21H22N2O9S3
Net Charge 0
Average Mass 542.590
Monoisotopic Mass 542.04874
InChI InChI=1S/C21H22N2O9S3/c1-22-17(26)20-8-19(28)12(25)7-5-10(24)15(19)32-23(20)18(27)21(22)16(33-35-34-20)9-4-6-11(29-2)14(30-3)13(9)31-21/h4-7,10,12,15-16,24-25,28H,8H2,1-3H3/t10-,12-,15+,16-,19+,20-,21+/m1/s1
InChIKey BFNWYMWIIVLSJC-OFDQUPMBSA-N
SMILES S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@H]([C@]4(C2)O)O)C(=O)[C@@]5([C@H](S1)C6=C(C(OC)=C(OC)C=C6)O5)N(C3=O)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Penicisulfuranol C (CHEBI:206434) has functional parent α-amino acid (CHEBI:33704)
Penicisulfuranol C (CHEBI:206434) is a organonitrogen compound (CHEBI:35352)
Penicisulfuranol C (CHEBI:206434) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1R,9R,13R,15S,16R,19R,20S)-15,16,19-trihydroxy-4,5-dimethoxy-24-methyl-2,21-dioxa-10,11,12-trithia-22,24-diazahexacyclo[11.10.2.01,9.03,8.013,22.015,20]pentacosa-3(8),4,6,17-tetraene-23,25-dione
Manual Xref Database
60958460 ChemSpider
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