Beta-Carotene
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
Molecular Identity
Beta-Carotene
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 CID: 5280489
Beta-carotene is a cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has a role as a ferroptosis inhibitor, an antioxidant, a cofactor, a biological pigment, a provitamin A, a mouse metabolite, a plant metabolite and a human metabolite. It is a carotenoid beta-end derivative and a cyclic carotene.
2D Structure
Properties
C40H56
Molecular Formula
536.90
Molecular Weight
g/mol
536.4382
Exact Mass
Da
13.5
XLogP
Above Lipinski threshold
0
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
0
H-Bond Acceptors
1120
Complexity
SMILES
Canonical SMILES
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)CIsomeric SMILES
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)/CSynonyms(20)
beta-carotene7235-40-7beta CaroteneBetacarotenebeta,beta-CaroteneSolateneCarotabenProvateneall-trans-beta-CaroteneSerlaboFood orange 5BetaVitKPMKProvatenolLucaratin
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Beta-Carotene
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