CHEBI:218000 - Chetracin B

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 Chetracin B
ChEBI ID CHEBI:218000
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H28N6O8S5
Net Charge 0
Average Mass 760.890
Monoisotopic Mass 760.05722
InChI InChI=1S/C30H28N6O8S5/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-49-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1
InChIKey VZRUFALRKCRSRR-DVVXIOMLSA-N
SMILES S1S[C@@]2(N(C)C([C@]3(S1)N([C@H]4NC=5C=CC=CC5[C@]4([C@@H]3O)C67C8=C(C=CC=C8)N[C@@H]6N9C(=O)[C@]%10(CO)SS[C@@]9([C@H]7O)C(=O)N%10C)C2=O)=O)CO
Metabolite of Species Details
Oidiodendron (NCBI:txid78141) See: PubMed
ChEBI Ontology
Outgoing Chetracin B (CHEBI:218000) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14-(hydroxymethyl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
Manual Xref Database
78438148 ChemSpider
View more database links