beta-Carotene (Compound)

Go to Compound classification

ID	89
Name	beta-Carotene
Synonyms	Vitamin A; Carotene; all-trans-beta-Carotene
Structure	MOL SDF PDB SMILES InChI Structure for EE000089 (beta-Carotene) 3D Structure for EE000089 (beta-Carotene) Mrv1652305201900542D 40 41 0 0 0 0 999 V2000 4.2478 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -10.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 -10.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -6.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1057 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5346 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2491 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5346 -6.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9635 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6780 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6780 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3925 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1070 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3925 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8214 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5359 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2504 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9648 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6793 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3938 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2504 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3938 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1082 -9.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8227 -8.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9813 -7.1026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8228 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1082 -7.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5688 -7.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1082 -9.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 25 23 1 0 0 0 0 26 24 2 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 31 30 1 0 0 0 0 32 28 1 0 0 0 0 33 31 1 0 0 0 0 34 31 2 0 0 0 0 35 34 1 0 0 0 0 36 33 1 0 0 0 0 37 35 1 0 0 0 0 38 37 1 0 0 0 0 38 33 1 0 0 0 0 39 33 1 0 0 0 0 40 34 1 0 0 0 0 M END > <DATABASE_ID> EE000089 > <DATABASE_NAME> test > <SMILES> C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C > <INCHI_IDENTIFIER> 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+ > <INCHI_KEY> OENHQHLEOONYIE-KBPBZLIPSA-N > <FORMULA> C40H56 > <MOLECULAR_WEIGHT> 536.8726 > <EXACT_MASS> 536.438201792 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 96 > <JCHEM_AVERAGE_POLARIZABILITY> 70.97763114319031 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > <ALOGPS_LOGP> 9.72 > <JCHEM_LOGP> 11.124081100000001 > <ALOGPS_LOGS> -6.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 191.61180000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.91e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene > <JCHEM_VEBER_RULE> 1 $$$$
Description	beta-Carotene is the most well-known provitamin A carotenoid.
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes
CAS number	7235-40-7
PubChem ID	5280489
ChEBI ID	17579
FooDB ID	FDB014613
HMDB ID	HMDB0000561

Chemical data

MolDBi data

IUPAC Name	1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
Traditional IUPAC Name	1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-1-ene
Formula	C40H56
InChI	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+
InChI Key	OENHQHLEOONYIE-JLTXGRSLSA-N
Molecular weight	536.888
Exact mass	536.438201803
SMILES	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Prenol lipids
Sub Class	Tetraterpenoids
Direct Parent	Carotenes
Alternative Parents	Branched unsaturated hydrocarbons Cycloalkenes Unsaturated aliphatic hydrocarbons

Publications with beta-Carotene

Biomarker data

Measurements of beta-Carotene in biospecimens

Concentration values

Reproducibility values

Associations of beta-Carotene with exposures

Correlation values

Metabolomic associations

Microbiota associations

Associations of beta-Carotene with cancer risk

Cancer associations

Exposure data

Measurements of beta-Carotene exposures in populations

Intake values

Associations of beta-Carotene exposures with biomarkers

Correlation values