CHEBI:198008 - 12beta-hydroxyverruculogen TR-2

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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 12beta-hydroxyverruculogen TR-2
ChEBI ID CHEBI:198008
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H27N3O6
Net Charge 0
Average Mass 429.473
Monoisotopic Mass 429.18999
InChI InChI=1S/C22H27N3O6/c1-21(2,29)10-15-17-16(12-7-6-11(31-3)9-13(12)23-17)18(26)22(30)20(28)24-8-4-5-14(24)19(27)25(15)22/h6-7,9,14-15,18,23,26,29-30H,4-5,8,10H2,1-3H3/t14-,15-,18-,22-/m0/s1
InChIKey PIWNJAZCHHBADQ-FEHLYQECSA-N
SMILES O=C1N2[C@H](C(=O)N3[C@]1(O)[C@@H](O)C=4C5=C(C=C(OC)C=C5)NC4[C@@H]3CC(O)(C)C)CCC2
Metabolite of Species Details
Penicillium brasilianum (NCBI:txid104259) See: PubMed
ChEBI Ontology
Outgoing 12beta-hydroxyverruculogen TR-2 (CHEBI:198008) is a β-carbolines (CHEBI:60834)
IUPAC Name
(1S,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Manual Xref Database
31122135 ChemSpider
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