CHEBI:222861 - 11′-deoxyverticillin A

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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 11′-deoxyverticillin A
ChEBI ID CHEBI:222861
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H28N6O5S4
Net Charge 0
Average Mass 680.830
Monoisotopic Mass 680.10040
InChI InChI=1S/C30H28N6O5S4/c1-25-21(38)35-19-27(14-9-5-7-11-16(14)31-19,13-28(35,44-42-25)23(40)33(25)3)29-15-10-6-8-12-17(15)32-20(29)36-22(39)26(2)34(4)24(41)30(36,18(29)37)45-43-26/h5-12,18-20,31-32,37H,13H2,1-4H3/t18-,19+,20+,25-,26-,27?,28-,29+,30-/m0/s1
InChIKey IMORFARNICQOLW-VIYUGLCZSA-N
SMILES S1S[C@@]23N([C@H]4NC=5C=CC=CC5[C@]4([C@@H]2O)C67C8=C(C=CC=C8)N[C@@H]6N9C(=O)[C@]%10(C)SS[C@@]9(C7)C(=O)N%10C)C([C@]1(N(C)C3=O)C)=O
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: DOI
ChEBI Ontology
Outgoing 11′-deoxyverticillin A (CHEBI:222861) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,2S,3S,11R,14S)-3-[(1S,3R,11R,14S)-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]-2-hydroxy-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
Manual Xref Database
29212876 ChemSpider
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