BMRB

Biological Magnetic Resonance Data Bank


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

5-hydroxyindole-3-acetic acid

Graphical representations:

5-hydroxyindole-3-acetic acid image

Molecular Formula: C10 H9 N O3

Natural Isotopic Abundance Mass: 191.18336

Mono-Isotopic Molecular Masses:

  • C12N14: 191.0582431604
  • C13N14: 201.0917915384
  • C12N15: 192.0552780536
  • C13N15: 202.0888264316

InCHi String: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

canonical and isomeric SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(5-hydroxy-1H-indol-3-yl)acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(5-hydroxy-1H-indol-3-yl)ethanoic acid

PubChem Substance (SID):   85165160   11448923   15042342
PubChem Compound (CID):   1826
KEGG: Compound ID   C05635
CAS Registry IDs:   99155-61-0   54-16-0   1321-73-9   113303-91-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich H8876_SIGMA   ChemBank NCIOpen2_001406   Emory University Molecular Libraries Screening Center EU-0100636   ChemIDplus 001321739   ChemSpider 1760   EINECS 200-195-4   CCRIS 4423   Beilstein Handbook Reference 5-22-05-00203   ChemDB 3965065   DTP/NCI 90432   Thomson Pharma 00508550   NIST Chemistry WebBook 3905704898   MMCD cq_03161   MDL MFCD00005639

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.