BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Epinephrine

Graphical representations:

Epinephrine image

Molecular Formula: C9 H13 N O3

Natural Isotopic Abundance Mass: 183.20442

Mono-Isotopic Molecular Masses:

  • C12N14: 183.0895432888
  • C13N14: 192.119736829
  • C12N15: 184.086578182
  • C13N15: 193.1167717222

InCHi String: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

canonical SMILES: CNCC(C1=CC(=C(C=C1)O)O)O

isomeric SMILES: CNC[C@@H](C1=CC(=C(C=C1)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-[(1R)-1-hydroxy-2-methylaminoethyl]benzene-1,2-diol

PUBCHEM iupac TRADITIONAL NAME
4-[(1R)-1-hydroxy-2-methylamino-ethyl]pyrocatechol

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[(1R)-1-hydroxy-2-methylamino-ethyl]benzene-1,2-diol

PubChem Substance (SID):   85165118   8144253   26754418
PubChem Compound (CID):   5816
KEGG: Compound ID   D00095
CAS Registry IDs:   51028-73-0   51-43-4
PDB Chemical Component   ALE
Miscellaneous Databases and IDs:   Thomson Pharma 00024574   CCRIS 4812   ChemIDplus 000051434   ChEBI CHEBI:28918   DiscoveryGate 5816   EINECS 200-098-7   DrugBank APRD00450   NCGC NCGC00142615-03   HSDB 4289   Sigma-Aldrich E4250_SIGMA   NIAID 122802

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.