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CHEBI:224190 - Verticillin A

ChEBI IDCHEBI:224190
ChEBI NameVerticillin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H28N6O6S4
Net Charge0
Average Mass696.858
Monoisotopic Mass696.09532
SMILESCN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2C1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(C)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
InChIInChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27+,28?,29-,30-/m0/s1
InChIKeyIMGTYEJTVRXGLW-LTEJGUQOSA-N
Species of MetaboliteComponentSourceComments
Verticillium (ncbitaxon:1036719) - PubMed (5465723)
ChEBI Ontology
Outgoing Relation(s)
Verticillin A (CHEBI:224190) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14,18-dimethyl-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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32697772ChemSpider