BMRB

Biological Magnetic Resonance Data Bank


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

Harmalol synonyms

harmalol; Harmidol; Harmalol hydrochloride dihydrate

Wikipedia:

Graphical representations:

Harmalol image

Molecular Formula: C12 H12 N2 O

Natural Isotopic Abundance Mass: 200.23648

Mono-Isotopic Molecular Masses:

  • C12N14: 200.0949630177
  • C13N14: 212.1352210713
  • C12N15: 202.0890328041
  • C13N15: 214.1292908577

InCHi String: InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3

canonical and isomeric SMILES: CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
1-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one

PUBCHEM iupac TRADITIONAL NAME
1-methyl-2,3,4,9-tetrahydro-$b-carbolin-7-one

PubChem Substance (SID):   144080989   8767   39379701
PubChem Compound (CID):   5353656
KEGG: Compound ID   C06537
CAS Registry IDs:   525-57-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 6028-00-8   MMCD cq_03718   MDL number MFCD00150053   EC Number 227-898-9   Sigma-Aldrich H125_ALDRICH   ChemSpider 4510170   BioCyc CPD-9938

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.