CHEBI:203407 - Ambiguine O isonitrile

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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 Ambiguine O isonitrile
ChEBI ID CHEBI:203407
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H29ClN2O3
Net Charge 0
Average Mass 452.980
Monoisotopic Mass 452.18667
InChI InChI=1S/C26H29ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,21,29,31-32H,1,12H2,2-6H3/t15-,16-,21-,24+,25-,26+/m1/s1
InChIKey CQNFEWJQEPWSEN-SNUJMJNFSA-N
SMILES Cl[C@H]1[C@](C=C)([C@]2([N+]#[C-])[C@]3(O)C=4C=5C(=CC=CC5C([C@H]3C1)(C)C)NC4C(C([C@H]2O)=O)(C)C)C
Metabolite of Species Details
Fischerella ambigua UTEX 1903 (NCBI:txid230521) See: PubMed
ChEBI Ontology
Outgoing Ambiguine O isonitrile (CHEBI:203407) is a indoles (CHEBI:24828)
IUPAC Name
(10S,11R,12R,13R,15R,16R)-13-chloro-12-ethenyl-10,16-dihydroxy-11-isocyano-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17)-tetraen-9-one
Manual Xref Database
24628183 ChemSpider
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