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CHEBI:156470 - tetrahydropentoxyline

ChEBI IDCHEBI:156470
ChEBI Nametetrahydropentoxyline
Stars
DefinitionA member of the class of β-carbolines that is 2,3,4,9-tetrahydro-1H-β-carboline in which a hydrogen at positions 1 and 3 have been replaced by a (5S)-D-arabinityl and carboxy groups, respectively. It is a metabolite found in human urine.
Last Modified7 September 2020
SubmitterGscorreia
DownloadsMolfile
FormulaC17H22N2O7
Net Charge0
Average Mass366.370
Monoisotopic Mass366.14270
SMILESO=C(O)C1Cc2c(nc3ccccc23)C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1
InChIInChI=1S/C17H22N2O7/c20-6-11(21)14(22)16(24)15(23)13-12-8(5-10(19-13)17(25)26)7-3-1-2-4-9(7)18-12/h1-4,10-11,13-16,18-24H,5-6H2,(H,25,26)/t10?,11-,13?,14+,15+,16+/m1/s1
InChIKeyLCHFAYIGHOVWSA-LEDUIRAGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (8206887)
Eudistoma (ncbitaxon:286195) - PubMed (10346975)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
ChEBI Ontology
Outgoing Relation(s)
tetrahydropentoxyline (CHEBI:156470) has role animal metabolite (CHEBI:75767)
tetrahydropentoxyline (CHEBI:156470) has role human urinary metabolite (CHEBI:84087)
tetrahydropentoxyline (CHEBI:156470) is a monocarboxylic acid (CHEBI:25384)
tetrahydropentoxyline (CHEBI:156470) is a pentitol derivative (CHEBI:63434)
tetrahydropentoxyline (CHEBI:156470) is a β-carbolines (CHEBI:60834)
IUPAC Name 
(5S)-5-C-(3-carboxy-2,3,4,9-tetrahydro-1H-β-carbolin-1-yl)-D-arabinitol
Synonym  Source
1-[(1S,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acidIUPAC
Manual XrefsDatabases
HMDB0029992HMDB
FDB001280FooDB
Registry NumbersSources
CAS:154204-09-8ChemIDplus
Citations