beta-carotene

• beta-carotene
• bmse000832 - data

InCHi String:
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+

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