Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:24:13 UTC
Update Date2022-08-12 20:09:42 UTC
Metabolite IDMMDBc0056381
Metabolite Identification
Common Nameyersinopine
Descriptionyersinopine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a small amount of articles have been published on yersinopine.
Structure
SynonymsNot Available
Molecular FormulaC13H19N4O6
Average Mass327.318
Monoisotopic Mass327.131007928
IUPAC Name2-{[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino}propyl]amino}propanoate
Traditional Name2-{[(1S)-1-carboxy-3-{[(1S)-1-carboxy-2-(3H-imidazol-4-yl)ethyl]amino}propyl]amino}propanoate
CAS Registry NumberNot Available
SMILES
[H]C(C)(N[C@@]([H])(CCN[C@@]([H])(CC1=CN=CN1)C(O)=O)C(O)=O)C([O-])=O
InChI Identifier
InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10-/m0/s1
InChI KeyWLNNYKMTYVPSDL-IVNRZZHDSA-M