EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:226961 - 17-hydroxycitrinalin B

ChEBI IDCHEBI:226961
ChEBI Name17-hydroxycitrinalin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H31N3O6
Net Charge0
Average Mass469.538
Monoisotopic Mass469.22129
SMILESCC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@]32C[C@]3([N+](=O)[O-])CN4CC[C@@H](O)[C@H]4C[C@@H]3C2(C)C)O1
InChIInChI=1S/C25H31N3O6/c1-22(2)10-16(30)19-17(34-22)6-5-13-20(19)26-21(31)25(13)11-24(28(32)33)12-27-8-7-15(29)14(27)9-18(24)23(25,3)4/h5-6,14-15,18,29H,7-12H2,1-4H3,(H,26,31)/t14-,15-,18-,24+,25+/m1/s1
InChIKeyCHZKVIJGESHJJV-DQVMXCKMSA-N
Species of MetaboliteComponentSourceComments
Penicillium citrinum (ncbitaxon:5077) - PubMed (24828190)
ChEBI Ontology
Outgoing Relation(s)
17-hydroxycitrinalin B (CHEBI:226961) is a 1-benzopyran (CHEBI:38443)
IUPAC Name 
(1R,5aR,7S,8aR,9aR)-1-hydroxy-7',7',8,8-tetramethyl-5a-nitrospiro[1,2,3,5,6,8a,9,9a-octahydrocyclopenta[]indolizine-7,3'-1,8-dihydropyrano[2,3-g]indole]-2',9'-dione
Manual XrefsDatabases
32675056ChemSpider