CHEBI:223549 - 5-epi-pretrichodermamide A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 5-epi-pretrichodermamide A
ChEBI ID CHEBI:223549
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H22N2O9S2
Net Charge 0
Average Mass 498.520
Monoisotopic Mass 498.07667
InChI InChI=1S/C20H22N2O9S2/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)22-20(33-32-15,18(27)21-12)7-19(28)11(24)6-4-9(23)16(19)31-22/h3-6,9,11-12,15-16,23-25,28H,7H2,1-2H3,(H,21,27)/t9-,11+,12-,15-,16+,19+,20-/m1/s1
InChIKey PPQRKKLHNNMQJV-GGLVFAGASA-N
SMILES S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]5(O)[C@@H](O)C=C[C@H]([C@@H]5O4)O)=O
Metabolite of Species Details
Trichoderma (NCBI:txid5543) See: PubMed
ChEBI Ontology
Outgoing 5-epi-pretrichodermamide A (CHEBI:223549) is a methoxybenzenes (CHEBI:51683)
5-epi-pretrichodermamide A (CHEBI:223549) is a phenols (CHEBI:33853)
IUPAC Name
(1R,3S,4S,7R,8S,12S,13R)-3,4,7-trihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15-dithia-10,17-diazatetracyclo[10.3.2.01,10.03,8]heptadec-5-ene-11,16-dione
Manual Xref Database
95798015 ChemSpider
View more database links