Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:00:47 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055627
Metabolite Identification
Common Name7,8-didemethyl-8-hydroxy-5-deazariboflavin
Description7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-) belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review a significant number of articles have been published on 7,8-didemethyl-8-hydroxy-5-deazariboflavin(1-).
Structure
Synonyms
ValueSource
7,8-Didemethyl-8-hydroxy-5-deazariboflavinChEBI
7,8-Didemethyl-8-hydroxy-5-deazariboflavin anionChEBI
7,8-Didemethyl-8-hydroxy-5-deazariboflavin-3-ideChEBI
Molecular FormulaC16H16N3O7
Average Mass362.319
Monoisotopic Mass362.099373447
IUPAC Name2-hydroxy-4,8-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H,4H,8H,10H-pyrimido[4,5-b]quinolin-3-ide
Traditional Name2-hydroxy-4,8-dioxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pyrimido[4,5-b]quinolin-3-ide
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CN1C2=CC(=O)C=CC2=CC2=C1N=C(O)[N-]C2=O
InChI Identifier
InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,21,25,26)/p-1/t11-,12+,13-/m0/s1
InChI KeyYUTUUCYDXGWRNU-XQQFMLRXSA-M