Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:01:22 UTC
Update Date2022-08-31 06:44:37 UTC
Metabolite IDMMDBc0018876
Metabolite Identification
Common Name14-Hydroxy-6beta-p-nitrobenzoylcinnamolide
DescriptionCHEMBL4177023 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on CHEMBL4177023.
Structure
SynonymsNot Available
Molecular FormulaC22H25NO7
Average Mass415.442
Monoisotopic Mass415.163102149
IUPAC Name(5R,5aR,6S,9aR,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-5-yl 4-nitrobenzoate
Traditional Name(5R,5aR,6S,9aR,9bR)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-5-yl 4-nitrobenzoate
CAS Registry NumberNot Available
SMILES
[H][C@]12COC(=O)C1=C[C@@]([H])(OC(=O)C1=CC=C(C=C1)N(=O)=O)[C@@]1([H])[C@@](C)(CO)CCC[C@]21C
InChI Identifier
InChI=1S/C22H25NO7/c1-21(12-24)8-3-9-22(2)16-11-29-20(26)15(16)10-17(18(21)22)30-19(25)13-4-6-14(7-5-13)23(27)28/h4-7,10,16-18,24H,3,8-9,11-12H2,1-2H3/t16-,17+,18-,21+,22+/m0/s1
InChI KeyHETGKXPYEMRZHE-PEVTXAFISA-N