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CHEBI:169675 - 4-Carboxynevirapine

ChEBI IDCHEBI:169675
ChEBI Name4-Carboxynevirapine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H12N4O3
Net Charge0
Average Mass296.286
Monoisotopic Mass296.09094
SMILESO=C1Nc2c(C(=O)O)ccnc2N(C2CC2)c2ncccc21
InChIInChI=1S/C15H12N4O3/c20-14-10-2-1-6-16-12(10)19(8-3-4-8)13-11(18-14)9(15(21)22)5-7-17-13/h1-2,5-8H,3-4H2,(H,18,20)(H,21,22)
InChIKeyWDXCMIDQWGYHIN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
4-Carboxynevirapine (CHEBI:169675) is a aromatic amine (CHEBI:33860)
4-Carboxynevirapine (CHEBI:169675) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-7-carboxylic acid
Manual XrefsDatabases
HMDB0060759HMDB
8884376ChemSpider
Registry NumbersSources
CAS:245501-02-4ChemIDplus