CHEBI:221257 - N-methylpretrichodermamide 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 N-methylpretrichodermamide B
ChEBI ID CHEBI:221257
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H23ClN2O8S2
Net Charge 0
Average Mass 530.990
Monoisotopic Mass 530.05844
InChI InChI=1S/C21H23ClN2O8S2/c1-23-13-16(9-4-6-11(30-2)15(31-3)14(9)26)33-34-21(19(23)28)8-20(29)12(22)7-5-10(25)17(20)32-24(21)18(13)27/h4-7,10,12-13,16-17,25-26,29H,8H2,1-3H3/t10-,12-,13-,16-,17+,20+,21-/m1/s1
InChIKey AWPMMJDFXQCEES-BFBGDVCSSA-N
SMILES Cl[C@@H]1C=C[C@@H](O)[C@H]2[C@]1(O)C[C@]34SS[C@H](C5=C(O)C(OC)=C(OC)C=C5)[C@H](C(N3O2)=O)N(C4=O)C
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: DOI
ChEBI Ontology
Outgoing N-methylpretrichodermamide B (CHEBI:221257) is a methoxybenzenes (CHEBI:51683)
N-methylpretrichodermamide B (CHEBI:221257) is a phenols (CHEBI:33853)
IUPAC Name
(1R,3R,4R,7R,8S,12S,13R)-4-chloro-3,7-dihydroxy-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
76789184 ChemSpider
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