CHEBI:219843 - FA-2097

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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 FA-2097
ChEBI ID CHEBI:219843
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H22N2O8S2
Net Charge 0
Average Mass 494.530
Monoisotopic Mass 494.08176
InChI InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3/t10-,12+,13-,16-,17+,20+,21-/m1/s1
InChIKey XOFUALCAHMHEHU-KWOIXVLLSA-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@]56O[C@H]5C=C[C@H]([C@@H]6O4)O)=O
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing FA-2097 (CHEBI:219843) is a methoxybenzenes (CHEBI:51683)
FA-2097 (CHEBI:219843) is a phenols (CHEBI:33853)
IUPAC Name
(1R,3S,5S,8R,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione