CHEBI:198680 - Adametizine 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 Adametizine B
ChEBI ID CHEBI:198680
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H24N2O9S2
Net Charge 0
Average Mass 512.550
Monoisotopic Mass 512.09232
InChI InChI=1S/C21H24N2O9S2/c1-22-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(22)28)8-20(29)12(25)7-5-10(24)17(20)32-23(21)18(13)27/h4-7,10,12-13,16-17,24-26,29H,8H2,1-3H3/t10-,12-,13-,16+,17+,20+,21-/m1/s1
InChIKey NQGNMVJXQJSYCA-FEHKQZEWSA-N
SMILES S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Adametizine B (CHEBI:198680) is a methoxybenzenes (CHEBI:51683)
Adametizine B (CHEBI:198680) is a phenols (CHEBI:33853)
IUPAC Name
(1R,3S,4R,7R,8S,12S,13S)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-17-methyl-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione
Manual Xref Database
59006637 ChemSpider
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