BMRB

Biological Magnetic Resonance Data Bank


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

Beta-carotene

Graphical representations:

beta-carotene image

Molecular Formula: C40 H56

Natural Isotopic Abundance Mass: 536.87264

Mono-Isotopic Molecular Masses:

  • C12N14: 536.4382017976
  • C13N14: 576.5723953096
  • C12N15: 536.4382017976
  • C13N15: 576.5723953096

InCHi String:

canonical SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C

isomeric SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

PUBCHEM iupac CAS NAME
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

PubChem Substance (SID):   126596872   24893189   39289595
PubChem Compound (CID):   5280489
KEGG: Compound ID   C02094
CAS Registry IDs:   7235-40-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 7235-40-7   MMCD cq_01326   Beilstein Registry Number 1917416   MDL number MFCD00001556   Sigma-Aldrich C9750_SIGMA   ChEBI CHEBI:17579   EPA DSSTox 30828   LipidMAPS LMPR01070001   BioCyc CPD1F-129   ZINC ZINC06845076   Center for Chemical Genomics, University of Michigan CCG-36062   ICCB-Longwood/NSRB Screening Facility, Harvard Medical School HMS2091M17   ChemSpider 4444129   NIST 454894876

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.