CHEBI:216976 - Chetomin 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 Chetomin C
ChEBI ID CHEBI:216976
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H30N6O6S8
Net Charge 0
Average Mass 839.100
Monoisotopic Mass 837.99925
InChI InChI=1S/C31H30N6O6S8/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-48-50-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-51-49-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28-,29-,30-,31-/m1/s1
InChIKey ZHNPTMQORLADMN-NOUXEJRGSA-N
SMILES S1SS[C@]2(N(C)C([C@@](S1)(N(C)C2=O)CO)=O)CC=3C4=C(C=CC=C4)N(C3)[C@@]56C7=C(C=CC=C7)N[C@@H]5N8C(=O)[C@]9(SSSS[C@]8(C6)C(=O)N9C)CO
Metabolite of Species Details
Chaetomium cochliodes (NCBI:txid904709) See: PubMed
ChEBI Ontology
Outgoing Chetomin C (CHEBI:216976) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1R,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1R,6R)-6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl]indol-1-yl]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
Manual Xref Database
78441758 ChemSpider
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