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)\C=C\C2=C(CCCC2(C)C)C)\C)\C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
beta-carotene

PubChem Substance (SID):   7851745   39289595   8144093
PubChem Compound (CID):   5280489
KEGG: Compound ID   C02094
CAS Registry IDs:   31797-85-0   116-32-5   7235-40-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C9750_SIGMA   ChEBI CHEBI:17579   EPA DSSTox 253   LipidMAPS LMPR01070001   HSDB 3264   ChemIDplus 007235407   NINDS Approved Drug Screening Program 01500143   SMID BCR   ChemSpider 4444129   EINECS 230-636-6   CCRIS 3245   NIAID 003942   NIST Chemistry WebBook 1220051118   MMCD cq_01326   MDL MFCD00001556

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.