EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:216798 - Subtipyrroline C

ChEBI IDCHEBI:216798
ChEBI NameSubtipyrroline C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22N4O4
Net Charge0
Average Mass406.442
Monoisotopic Mass406.16411
SMILESCC1=N[C@H](C(=O)O)Cc2c1nc1cc([C@H](c3cnc4ccccc34)[C@@H](O)CO)nc21
InChIInChI=1S/C22H22N4O4/c1-10-20-12(6-17(24-10)22(29)30)21-16(26-20)7-15(25-21)19(18(28)9-27)13-8-23-14-5-3-2-4-11(13)14/h2-5,7-8,17-19,23,25-28H,6,9H2,1H3,(H,29,30)/t17-,18-,19-/m0/s1
InChIKeyLEVUKEHSANPKEA-FHWLQOOXSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - DOI (10.1016/j.tet.2020.131516)
ChEBI Ontology
Outgoing Relation(s)
Subtipyrroline C (CHEBI:216798) has functional parent α-amino acid (CHEBI:33704)
Subtipyrroline C (CHEBI:216798) is a organonitrogen compound (CHEBI:35352)
Subtipyrroline C (CHEBI:216798) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(11S)-4-[(1S,2R)-2,3-dihydroxy-1-(1H-indol-3-yl)propyl]-9-methyl-3,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9-tetraene-11-carboxylic acid
Manual XrefsDatabases
101935348ChemSpider