CHEBI:220207 - Chaetocochin C

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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 Chaetocochin C
ChEBI ID CHEBI:220207
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H36N6O6S4
Net Charge 0
Average Mass 740.930
Monoisotopic Mass 740.15792
InChI InChI=1S/C33H36N6O6S4/c1-35-27(44)32(17-40,47-5)36(2)25(42)30(35,46-4)14-19-15-38(23-13-9-6-10-20(19)23)29-16-31-26(43)37(3)33(18-41,49-48-31)28(45)39(31)24(29)34-22-12-8-7-11-21(22)29/h6-13,15,24,34,40-41H,14,16-18H2,1-5H3/t24-,29+,30+,31+,32+,33+/m1/s1
InChIKey DNXUJPNYOCDWFN-ZIBPZDQUSA-N
SMILES S1S[C@@]23N([C@H]4NC=5C=CC=CC5[C@]4(C2)N6C7=C(C=CC=C7)C(=C6)C[C@@]8(SC)N(C(=O)[C@@](SC)(CO)N(C8=O)C)C)C([C@]1(N(C)C3=O)CO)=O
Metabolite of Species Details
Chaetomium cochliodes (NCBI:txid904709) See: PubMed
ChEBI Ontology
Outgoing Chaetocochin C (CHEBI:220207) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,3S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(2S,5S)-5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Manual Xref Database
23326598 ChemSpider
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