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CHEBI:156470 - tetrahydropentoxyline

Default Structure
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of the class of β-carbolines that is 2,3,4,9-tetrahydro-1H-β-carboline in which a hydrogen at positions 1 and 3 have been replaced by a (5S)-D-arabinityl and carboxy groups, respectively.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
Eudistoma (ncbitaxon:286195) - PubMed (10346975)
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (8206887)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
animal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in animals that include diverse creatures from sponges, insects to mammals.
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
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
FDB001280FooDB
HMDB0029992HMDB
Registry NumbersSources
CAS:154204-09-8ChemIDplus
Citations