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Showing metabocard for beta-Carotene (HMDB0000561)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:03 UTC
HMDB IDHMDB0000561
Secondary Accession Numbers
  • HMDB00561
Metabolite Identification
Common Namebeta-Carotene
DescriptionBeta-Carotene belongs to the class of organic compounds known as carotenes. These are a type of polyunsaturated hydrocarbon molecules containing eight consecutive isoprene units. Carotenes 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. Beta-carotene is therefore considered to be an isoprenoid lipid molecule. Beta-carotene is a strongly coloured red-orange pigment abundant in fungi, plants, and fruits. It is synthesized biochemically from eight isoprene units and therefore has 40 carbons. Among the carotenes, beta-carotene is distinguished by having beta-rings at both ends of the molecule. Beta-Carotene is biosynthesized from geranylgeranyl pyrophosphate. It is the most common form of carotene in plants. In nature, Beta-carotene is a precursor (inactive form) to vitamin A. Vitamin A is produed via the action of beta-carotene 15,15'-monooxygenase on carotenes. In mammals, carotenoid absorption is restricted to the duodenum of the small intestine and dependent on a class B scavenger receptor (SR-B1) membrane protein, which is also responsible for the absorption of vitamin E. One molecule of beta-carotene can be cleaved by the intestinal enzyme Beta-Beta-carotene 15,15'-monooxygenase into two molecules of vitamin A. Beta-Carotene contributes to the orange color of many different fruits and vegetables. Vietnamese gac and crude palm oil are particularly rich sources, as are yellow and orange fruits, such as cantaloupe, mangoes, pumpkin, and papayas, and orange root vegetables such as carrots and sweet potatoes. Excess beta-carotene is predominantly stored in the fat tissues of the body. The most common side effect of excessive beta-carotene consumption is carotenodermia, a physically harmless condition that presents as a conspicuous orange skin tint arising from deposition of the carotenoid in the outermost layer of the epidermis.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000561 (beta-Carotene)

  Mrv1652309042000032D          

 40 41  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0000561 (beta-Carotene)

HMDB0000561
     RDKit          3D
beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   11.2340    4.4055   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0000561 (beta-Carotene)

  Mrv1652309042000032D          

 40 41  0  0  0  0            999 V2000
   -6.7893   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  2  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
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 36  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 34 28  1  0  0  0  0
 39 29  1  0  0  0  0
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  4  6  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000561

> <DATABASE_NAME>
hmdb

> <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-JLTXGRSLSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.05186265150327

> <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,9E,11E,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>
191.61180000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-carotene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0000561 (beta-Carotene)

HMDB0000561
     RDKit          3D
beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   11.2340    4.4055   -0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9658    3.1219   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013    1.9867   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7755    2.1692   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    1.2843   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    1.6415   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0386    3.0588   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653    0.7126   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272    0.9521   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708   -0.0395   -0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.2292   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.5770   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -0.8117   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.6546   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -1.6262   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -1.2804   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -2.1247    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -3.5592   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.6270    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877   -2.3654    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709   -1.7259    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7304   -2.3201    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7996   -3.7934    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9670   -1.5107    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1490   -2.0504    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5345   -1.9420    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6461    0.0329    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7126    0.8589    1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0656    0.2545   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2904    3.5241    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6185    3.6545   -1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -0.3150   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
M  END
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PDB for HMDB0000561 (beta-Carotene)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0     -12.673  -0.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.340   0.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.007  -2.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.341  -0.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.006  -0.431   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.341  -1.971   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.672   0.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.339  -0.431   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.672   1.879   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.005   0.339   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.671  -0.431   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.338   0.339   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.004  -0.431   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.338   1.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.670   0.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.663  -0.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.997   0.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.331  -0.431   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.664   0.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.331  -1.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.998  -0.431   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.332   0.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.665  -0.431   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.999   0.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.665  -1.971   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.333  -0.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.667   0.339   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.000   2.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.334   0.339   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.334   1.879   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.673  -1.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.340  -2.741   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.333   2.649   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.667   1.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.777   1.673   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.007   0.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.237   1.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.230  -1.765   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.000  -0.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.770  -1.765   0.000  0.00  0.00           C+0
CONECT    1   31   36    2                                                  
CONECT    2    1    5                                                       
CONECT    3   31    6                                                       
CONECT    4   36    6                                                       
CONECT    5    2    7                                                       
CONECT    6    3    4                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24   27                                                       
CONECT   27   26   34   39                                                  
CONECT   28   34   30                                                       
CONECT   29   39   30                                                       
CONECT   30   28   29                                                       
CONECT   31    1    3   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   27   28   33                                                  
CONECT   35   36                                                            
CONECT   36    1    4   35   37                                             
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   27   29   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END
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3D PDB for HMDB0000561 (beta-Carotene)

COMPND    HMDB0000561
HETATM    1  C1  UNL     1      11.234   4.405  -0.554  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.966   3.122  -0.738  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.201   1.987  -0.806  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.776   2.169  -0.690  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.827   1.284  -0.700  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.389   1.641  -0.572  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.039   3.059  -0.462  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.465   0.713  -0.574  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.027   0.952  -0.451  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.171  -0.040  -0.457  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.730   0.229  -0.330  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.158   1.577  -0.236  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.878  -0.812  -0.315  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.461  -0.655  -0.189  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.436  -1.626  -0.158  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.830  -1.280  -0.023  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.839  -2.125   0.042  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.533  -3.559  -0.033  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.169  -1.627   0.195  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.288  -2.365   0.301  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.571  -1.726   0.453  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.730  -2.320   0.599  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.800  -3.793   0.620  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.967  -1.511   0.738  1.00  0.00           C  
HETATM   25  C25 UNL     1     -10.149  -2.050   0.897  1.00  0.00           C  
HETATM   26  C26 UNL     1     -11.408  -1.279   1.045  1.00  0.00           C  
HETATM   27  C27 UNL     1     -12.535  -1.942   1.196  1.00  0.00           C  
HETATM   28  C28 UNL     1     -12.459  -3.433   1.206  1.00  0.00           C  
HETATM   29  C29 UNL     1     -13.840  -1.320   1.365  1.00  0.00           C  
HETATM   30  C30 UNL     1     -13.646   0.033   2.044  1.00  0.00           C  
HETATM   31  C31 UNL     1     -12.713   0.859   1.187  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.358   0.188   1.046  1.00  0.00           C  
HETATM   33  C33 UNL     1     -10.519   0.630   2.235  1.00  0.00           C  
HETATM   34  C34 UNL     1     -10.785   0.724  -0.259  1.00  0.00           C  
HETATM   35  C35 UNL     1      11.989   0.778  -0.994  1.00  0.00           C  
HETATM   36  C36 UNL     1      12.684   0.493   0.349  1.00  0.00           C  
HETATM   37  C37 UNL     1      11.243  -0.486  -1.336  1.00  0.00           C  
HETATM   38  C38 UNL     1      13.136   0.923  -2.006  1.00  0.00           C  
HETATM   39  C39 UNL     1      13.778   2.252  -2.033  1.00  0.00           C  
HETATM   40  C40 UNL     1      13.442   3.094  -0.822  1.00  0.00           C  
HETATM   41  H1  UNL     1      10.665   4.624  -1.461  1.00  0.00           H  
HETATM   42  H2  UNL     1      11.998   5.233  -0.458  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.659   4.459   0.390  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.395   3.215  -0.567  1.00  0.00           H  
HETATM   45  H5  UNL     1       9.066   0.255  -0.785  1.00  0.00           H  
HETATM   46  H6  UNL     1       5.973   3.274  -0.676  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.290   3.524   0.518  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.619   3.654  -1.244  1.00  0.00           H  
HETATM   49  H9  UNL     1       6.832  -0.315  -0.675  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.659   1.948  -0.340  1.00  0.00           H  
HETATM   51  H11 UNL     1       4.531  -1.061  -0.555  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.848   2.325  -0.730  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.223   1.686  -0.873  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.025   1.944   0.787  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.326  -1.804  -0.407  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.082   0.363  -0.102  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.066  -2.639  -0.237  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.099  -0.223   0.029  1.00  0.00           H  
HETATM   59  H19 UNL     1      -1.674  -3.756  -0.752  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.376  -4.206  -0.345  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.164  -3.973   0.928  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.346  -0.537   0.241  1.00  0.00           H  
HETATM   63  H23 UNL     1      -5.135  -3.422   0.263  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.580  -0.616   0.445  1.00  0.00           H  
HETATM   65  H25 UNL     1      -8.358  -4.146  -0.299  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.812  -4.243   0.566  1.00  0.00           H  
HETATM   67  H27 UNL     1      -8.346  -4.160   1.529  1.00  0.00           H  
HETATM   68  H28 UNL     1      -8.846  -0.454   0.693  1.00  0.00           H  
HETATM   69  H29 UNL     1     -10.169  -3.143   0.916  1.00  0.00           H  
HETATM   70  H30 UNL     1     -13.474  -3.829   1.288  1.00  0.00           H  
HETATM   71  H31 UNL     1     -11.991  -3.748   0.229  1.00  0.00           H  
HETATM   72  H32 UNL     1     -11.815  -3.800   2.041  1.00  0.00           H  
HETATM   73  H33 UNL     1     -14.392  -1.160   0.419  1.00  0.00           H  
HETATM   74  H34 UNL     1     -14.531  -1.909   2.020  1.00  0.00           H  
HETATM   75  H35 UNL     1     -13.219  -0.140   3.049  1.00  0.00           H  
HETATM   76  H36 UNL     1     -14.618   0.541   2.131  1.00  0.00           H  
HETATM   77  H37 UNL     1     -13.184   1.035   0.203  1.00  0.00           H  
HETATM   78  H38 UNL     1     -12.586   1.854   1.675  1.00  0.00           H  
HETATM   79  H39 UNL     1      -9.768   1.368   1.895  1.00  0.00           H  
HETATM   80  H40 UNL     1     -10.024  -0.232   2.674  1.00  0.00           H  
HETATM   81  H41 UNL     1     -11.169   1.142   2.985  1.00  0.00           H  
HETATM   82  H42 UNL     1      -9.971   1.446  -0.050  1.00  0.00           H  
HETATM   83  H43 UNL     1     -10.531  -0.085  -0.952  1.00  0.00           H  
HETATM   84  H44 UNL     1     -11.546   1.347  -0.824  1.00  0.00           H  
HETATM   85  H45 UNL     1      13.776   0.400   0.239  1.00  0.00           H  
HETATM   86  H46 UNL     1      12.452   1.249   1.111  1.00  0.00           H  
HETATM   87  H47 UNL     1      12.317  -0.476   0.790  1.00  0.00           H  
HETATM   88  H48 UNL     1      10.862  -0.986  -0.434  1.00  0.00           H  
HETATM   89  H49 UNL     1      12.042  -1.265  -1.692  1.00  0.00           H  
HETATM   90  H50 UNL     1      10.596  -0.418  -2.206  1.00  0.00           H  
HETATM   91  H51 UNL     1      12.694   0.654  -2.992  1.00  0.00           H  
HETATM   92  H52 UNL     1      13.916   0.156  -1.813  1.00  0.00           H  
HETATM   93  H53 UNL     1      13.336   2.809  -2.913  1.00  0.00           H  
HETATM   94  H54 UNL     1      14.876   2.177  -2.191  1.00  0.00           H  
HETATM   95  H55 UNL     1      13.753   4.136  -1.106  1.00  0.00           H  
HETATM   96  H56 UNL     1      13.955   2.764   0.086  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   40
CONECT    3    4   35
CONECT    4    5    5   44
CONECT    5    6   45
CONECT    6    7    8    8
CONECT    7   46   47   48
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   13   13
CONECT   12   52   53   54
CONECT   13   14   55
CONECT   14   15   15   56
CONECT   15   16   57
CONECT   16   17   17   58
CONECT   17   18   19
CONECT   18   59   60   61
CONECT   19   20   20   62
CONECT   20   21   63
CONECT   21   22   22   64
CONECT   22   23   24
CONECT   23   65   66   67
CONECT   24   25   25   68
CONECT   25   26   69
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   70   71   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   34
CONECT   33   79   80   81
CONECT   34   82   83   84
CONECT   35   36   37   38
CONECT   36   85   86   87
CONECT   37   88   89   90
CONECT   38   39   91   92
CONECT   39   40   93   94
CONECT   40   95   96
END
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SMILES for HMDB0000561 (beta-Carotene)

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
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INCHI for HMDB0000561 (beta-Carotene)

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+
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC40H56
Average Molecular Weight536.888
Monoisotopic Molecular Weight536.438201803
IUPAC Name1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,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 Nameβ-carotene
CAS Registry Number7235-40-7
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 KeyOENHQHLEOONYIE-JLTXGRSLSA-N
Chemical 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentCarotenes
Alternative Parents
Substituents
  • Carotene
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point183 °CNot Available
Boiling Point654.00 to 657.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.6 mg/mLNot Available
LogP14.764 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Breast Milk
  • Feces
Tissue Locations
  • Adipose Tissue
  • Adrenal Gland
  • Epidermis
  • Erythrocyte
  • Fibroblasts
  • Intestine
  • Liver
  • Placenta
  • Platelet
  • Prostate
  • Spleen
Pathways
Normal Concentrations
Abnormal Concentrations
Associated Disorders and Diseases
Disease References
Endometrial cancer
  1. Jeong NH, Song ES, Lee JM, Lee KB, Kim MK, Yun YM, Lee JK, Son SK, Lee JP, Kim JH, Hur SY, Kwon YI: Preoperative levels of plasma micronutrients are related to endometrial cancer risk. Acta Obstet Gynecol Scand. 2009;88(4):434-9. doi: 10.1080/00016340902767187. [PubMed:19235557 ]
Obesity
  1. Vioque J, Weinbrenner T, Asensio L, Castello A, Young IS, Fletcher A: Plasma concentrations of carotenoids and vitamin C are better correlated with dietary intake in normal weight than overweight and obese elderly subjects. Br J Nutr. 2007 May;97(5):977-86. [PubMed:17408529 ]
  2. Burrows TL, Warren JM, Colyvas K, Garg ML, Collins CE: Validation of overweight children's fruit and vegetable intake using plasma carotenoids. Obesity (Silver Spring). 2009 Jan;17(1):162-8. doi: 10.1038/oby.2008.495. Epub 2008 Nov 6. [PubMed:18997681 ]
Diabetes mellitus type 1
  1. Granado-Lorencio F, Olmedilla-Alonso B, Blanco-Navarro I, Botella-Romero F, Simal-Anton A: Assessment of carotenoid status and the relation to glycaemic control in type I diabetics: a follow-up study. Eur J Clin Nutr. 2006 Aug;60(8):1000-8. Epub 2006 Feb 1. [PubMed:16452910 ]
Associated OMIM IDs
DrugBank IDDB06755
Phenol Explorer Compound IDNot Available
FooDB IDFDB014613
KNApSAcK IDC00000919
Chemspider ID4444129
KEGG Compound IDC02094
BioCyc IDCPD1F-129
BiGG IDNot Available
Wikipedia LinkBeta_Carotene
METLIN IDNot Available
PubChem Compound5280489
PDB IDNot Available
ChEBI ID17579
Food Biomarker OntologyNot Available
VMH IDCARO
MarkerDB IDMDB00029986
Good Scents IDrw1105911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References

Enzymes

Enzyme Details
1. Beta,beta-carotene 15,15'-monooxygenase
General function:
Secondary metabolites biosynthesis, transport and catabolism
Specific function:
Symmetrically cleaves beta-carotene into two molecules of retinal. The reaction proceeds in three stages, epoxidation of the 15,15'-double bond, hydration of the double bond leading to ring opening, and oxidative cleavage of the diol formed.
Gene Name:
BCMO1
Uniprot ID:
Q9HAY6
Molecular weight:
62636.69
Reactions
beta-Carotene + Oxygen → Retinaldetails
beta-Carotene + Oxygen + Reduced acceptor → beta-Carotene-15,15'-epoxide + Water + Acceptordetails
Enzyme Details
2. Beta,beta-carotene 9',10'-oxygenase
General function:
Secondary metabolites biosynthesis, transport and catabolism
Specific function:
Asymmetrically cleaves beta-carotene at the 9',10' double bond resulting in the formation of beta-apo-10'-carotenal and beta-ionone. Besides beta-carotene, lycopene is also oxidatively cleaved. The apocarotenals formed by this enzyme may be the precursors for the biosynthesis of retinoic acid or exert unknown physiological effects.
Gene Name:
BCO2
Uniprot ID:
Q9BYV7
Molecular weight:
61509.65
Reactions
beta-Carotene + Oxygen → all-trans-10'-apo-beta-carotenal + beta-Iononedetails