CHEBI:212457 - Chaetocochin G/H

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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 G/H
ChEBI ID CHEBI:212457
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H30N6O6S6
Net Charge 0
Average Mass 774.980
Monoisotopic Mass 774.05511
InChI InChI=1S/C31H30N6O6S6/c1-33-25(42)30(15-38)34(2)23(40)28(33,46-48-49-47-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,45-44-29)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 DVPMWXWNYJCZHY-QBFIAXCUSA-N
SMILES S1SS[C@@]2(N(C)C([C@](S1)(N(C)C2=O)CO)=O)CC=3C4=C(C=CC=C4)N(C3)C56C7=C(C=CC=C7)N[C@@H]5N8C(=O)[C@]9(CO)SS[C@@]8(C6)C(=O)N9C
Metabolite of Species Details
Chaetomium globosum (NCBI:txid38033) See: PubMed
ChEBI Ontology
Outgoing Chaetocochin G/H (CHEBI:212457) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,11R,14S)-14-(hydroxymethyl)-3-[3-[[(1S,6S)-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]-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
78441507 ChemSpider
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