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CHEBI:216973 - Verticillin B

ChEBI IDCHEBI:216973
ChEBI NameVerticillin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H28N6O7S4
Net Charge0
Average Mass712.857
Monoisotopic Mass712.09023
SMILESCN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2C1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(CO)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
InChIInChI=1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19+,20+,25-,26-,27?,28+,29-,30-/m0/s1
InChIKeyYABFNIMWFFFBHC-DVVXIOMLSA-N
Species of MetaboliteComponentSourceComments
Verticillium (ncbitaxon:1036719) - DOI (10.1039/p19730001819)
ChEBI Ontology
Outgoing Relation(s)
Verticillin B (CHEBI:216973) 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]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
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24667471ChemSpider