BMRB

Biological Magnetic Resonance Data Bank


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

Retinoic Acid

Graphical representations:

retinoic acid image

Molecular Formula: C20 H28 O2

Natural Isotopic Abundance Mass: 300.43512

Mono-Isotopic Molecular Masses:

  • C12N14: 300.208930143
  • C13N14: 320.276026899
  • C12N15: 300.208930143
  • C13N15: 320.276026899

InCHi String: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C

isomeric SMILES: CC1=C(C(CCC1)(C)C)\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid

PubChem Substance (SID):   85165342   10321438   56314565
PubChem Compound (CID):   444795
KEGG: Compound ID   D00094
CAS Registry IDs:   5300-03-8   302-79-4
PDB Chemical Component   REA
Miscellaneous Databases and IDs:   Sigma-Aldrich R2625_SIGMA   ChEBI CHEBI:15367   ChemBank BSPBio_001500   HSDB 7186   ChemIDplus 005300038   Shanghai Institute of Organic Chemistry 1n4h   ChemSpider 13728944   MMDB 53830.2   CCRIS 7098   DTP/NCI 122758   NIST 2009898441   EPA DSSTox 54279   LipidMAPS LMPR01090019   PDSP Prestwick_424   NINDS Approved Drug Screening Program 01503119   NCGC NCGC00021808-15   MMCD cq_00524   MDL MFCD00001551

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.