CHEBI:212021 - Pretrichodermamide D

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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 Pretrichodermamide D
ChEBI ID CHEBI:212021
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/c1-22-12-16(9-4-5-11(30-2)15(31-3)13(9)25)33-34-21(19(22)28)8-20(29)7-6-10(24)14(26)17(20)32-23(21)18(12)27/h4-7,10,12,14,16-17,24-26,29H,8H2,1-3H3/t10-,12-,14-,16+,17+,20-,21-/m1/s1
InChIKey PURMOBRKHQNGMM-OAWXJWLCSA-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=C[C@H]([C@H]([C@@H]5O4)O)O)=O
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: PubMed
ChEBI Ontology
Outgoing Pretrichodermamide D (CHEBI:212021) is a methoxybenzenes (CHEBI:51683)
Pretrichodermamide D (CHEBI:212021) is a phenols (CHEBI:33853)
IUPAC Name
(1R,3S,6R,7R,8S,12S,13S)-3,6,7-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-4-ene-11,16-dione
Manual Xref Database
58197050 ChemSpider
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