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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 08:42:22 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0003993

Secondary Accession Numbers

HMDB0240574
HMDB03993

Metabolite Identification

Common Name

alpha-Carotene

Description

alpha-Carotene 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. alpha-Carotene is considered to be an isoprenoid lipid molecule. alpha-Carotene is one of the primary isomers of carotene. Plasma levels of alpha-carotene are positively associated with the detection rate of AFB1-DNA adducts in a dose-dependent manner, whereas plasma lycopene level was inversely related to the presence of the adducts in urine (PMID: 9214602 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306242023402D          

 40 41  0  0  0  0            999 V2000
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 9993.044910000.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 29  6  1  0  0  0  0
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 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 36 28  1  0  0  0  0
M  END

HMDB0003993
     RDKit          3D
alpha-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
  -11.1745   -2.3282    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9461   -1.4208   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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 40 96  1  0
M  END


  Mrv1652306242023402D          

 40 41  0  0  0  0            999 V2000
 9993.943310000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6574 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.371410000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0856 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.371410001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.995010000.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.044910000.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9433 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.799810000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.228110000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.228110001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.658610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3736 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.087410000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8011 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.514910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8011 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10005.372110000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6583 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9992.514210000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.2287 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2287 9999.7791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10008.229910000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.229910001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 34  1  1  1  0  0  0
 29  6  1  0  0  0  0
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 25 37  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003993

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1

> <INCHI_KEY>
ANVAOWXLWRTKGA-NTXLUARGSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.8726

> <EXACT_MASS>
536.438201792

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41350988165394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-1,5,5-trimethyl-6-[(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>
9.79

> <JCHEM_LOGP>
11.167738924666667

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
191.87840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hi-α

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0003993
     RDKit          3D
alpha-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
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 40 95  1  0
 40 96  1  0
M  END

HEADER    PROTEIN                                 24-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-20         0                                  
HETATM    1  C   UNK     0    8655.3618667.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8656.6948666.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8658.0278667.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.3608666.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8658.0278668.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8651.7248668.222   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8653.6848668.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8655.3618663.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8660.6938667.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.0268666.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.3598667.024   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.6968666.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.3598668.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8666.0298667.024   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8667.3648666.253   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8668.6968667.024   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8670.0298666.253   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8671.3618667.024   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8670.0298664.714   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8672.6948666.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8674.0308667.024   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8675.3628666.253   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8676.6958667.024   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8675.3628664.714   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8678.0278666.253   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8681.6628665.058   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8679.7108665.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8678.0278669.331   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8652.6938667.024   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8651.3598666.254   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8651.3598664.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8652.6938663.944   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8654.0278664.714   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8654.0278666.254   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8680.6958669.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8679.3628668.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8679.3628667.024   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8680.6958666.254   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8682.0298667.024   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8682.0298668.564   0.000  0.00  0.00           C+0
CONECT    1    2   34                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    9                                                       
CONECT    5    3                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   33                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14                                                       
CONECT   13   11                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   37                                                       
CONECT   26   38                                                            
CONECT   27   38                                                            
CONECT   28   36                                                            
CONECT   29   30   34    6    7                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34    8                                                  
CONECT   34   29   33    1                                                  
CONECT   35   36   40                                                       
CONECT   36   35   37   28                                                  
CONECT   37   36   38   25                                                  
CONECT   38   37   39   26   27                                             
CONECT   39   38   40                                                       
CONECT   40   35   39                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0003993
HETATM    1  C1  UNL     1     -11.174  -2.328   0.246  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.946  -1.421  -0.630  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.289  -1.704  -0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.044  -0.780  -1.641  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.788   0.679  -1.310  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.376   0.913  -0.858  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.873   2.246  -1.323  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.380   0.921   0.664  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.536  -0.256  -1.388  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.158   0.146  -1.519  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.058  -0.344  -1.054  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.709   0.203  -1.291  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.438   1.388  -2.096  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.637  -0.400  -0.745  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.290   0.147  -0.984  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.279  -0.478  -0.422  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.890  -0.075  -0.556  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.465   1.084  -1.340  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.904  -0.761   0.051  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.522  -0.336  -0.103  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.506  -0.941   0.455  1.00  0.00           C  
HETATM   22  C22 UNL     1       1.872  -0.480   0.270  1.00  0.00           C  
HETATM   23  C23 UNL     1       2.946  -1.024   0.800  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.775  -2.212   1.670  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.288  -0.464   0.510  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.373  -0.994   1.029  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.661  -0.400   0.707  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.825  -0.801   1.140  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.899  -1.965   2.044  1.00  0.00           C  
HETATM   30  C30 UNL     1       9.076  -0.135   0.748  1.00  0.00           C  
HETATM   31  C31 UNL     1      10.274  -0.476   1.151  1.00  0.00           C  
HETATM   32  C32 UNL     1      11.515   0.226   0.727  1.00  0.00           C  
HETATM   33  C33 UNL     1      12.639  -0.280   1.258  1.00  0.00           C  
HETATM   34  C34 UNL     1      12.562  -1.456   2.193  1.00  0.00           C  
HETATM   35  C35 UNL     1      13.998   0.238   1.002  1.00  0.00           C  
HETATM   36  C36 UNL     1      13.897   1.693   0.554  1.00  0.00           C  
HETATM   37  C37 UNL     1      12.950   1.698  -0.602  1.00  0.00           C  
HETATM   38  C38 UNL     1      11.516   1.367  -0.194  1.00  0.00           C  
HETATM   39  C39 UNL     1      11.009   2.635   0.491  1.00  0.00           C  
HETATM   40  C40 UNL     1      10.792   1.103  -1.505  1.00  0.00           C  
HETATM   41  H1  UNL     1     -10.518  -3.041  -0.284  1.00  0.00           H  
HETATM   42  H2  UNL     1     -11.896  -3.038   0.796  1.00  0.00           H  
HETATM   43  H3  UNL     1     -10.685  -1.810   1.114  1.00  0.00           H  
HETATM   44  H4  UNL     1     -13.704  -2.540  -0.239  1.00  0.00           H  
HETATM   45  H5  UNL     1     -13.897  -0.986  -2.727  1.00  0.00           H  
HETATM   46  H6  UNL     1     -15.131  -0.976  -1.473  1.00  0.00           H  
HETATM   47  H7  UNL     1     -14.526   0.944  -0.497  1.00  0.00           H  
HETATM   48  H8  UNL     1     -13.988   1.272  -2.230  1.00  0.00           H  
HETATM   49  H9  UNL     1     -10.852   2.493  -1.028  1.00  0.00           H  
HETATM   50  H10 UNL     1     -11.993   2.384  -2.422  1.00  0.00           H  
HETATM   51  H11 UNL     1     -12.512   3.033  -0.817  1.00  0.00           H  
HETATM   52  H12 UNL     1     -12.908   0.021   1.037  1.00  0.00           H  
HETATM   53  H13 UNL     1     -11.363   1.045   1.085  1.00  0.00           H  
HETATM   54  H14 UNL     1     -12.962   1.823   0.956  1.00  0.00           H  
HETATM   55  H15 UNL     1     -11.993  -0.410  -2.441  1.00  0.00           H  
HETATM   56  H16 UNL     1      -9.989   1.066  -2.153  1.00  0.00           H  
HETATM   57  H17 UNL     1      -9.125  -1.230  -0.445  1.00  0.00           H  
HETATM   58  H18 UNL     1      -6.956   2.206  -1.512  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.690   1.100  -2.879  1.00  0.00           H  
HETATM   60  H20 UNL     1      -8.283   1.832  -2.640  1.00  0.00           H  
HETATM   61  H21 UNL     1      -6.827  -1.274  -0.149  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.133   1.018  -1.589  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.466  -1.371   0.202  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.027   1.819  -0.627  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.737   0.797  -2.130  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.297   1.595  -1.838  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.139  -1.607   0.635  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.279   0.537  -0.713  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.283  -1.803   1.054  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.055   0.405  -0.368  1.00  0.00           H  
HETATM   71  H31 UNL     1       3.542  -2.107   2.498  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.958  -3.159   1.120  1.00  0.00           H  
HETATM   73  H33 UNL     1       1.815  -2.246   2.200  1.00  0.00           H  
HETATM   74  H34 UNL     1       4.363   0.376  -0.127  1.00  0.00           H  
HETATM   75  H35 UNL     1       5.329  -1.859   1.689  1.00  0.00           H  
HETATM   76  H36 UNL     1       6.677   0.471   0.039  1.00  0.00           H  
HETATM   77  H37 UNL     1       7.829  -1.709   3.118  1.00  0.00           H  
HETATM   78  H38 UNL     1       8.846  -2.564   1.933  1.00  0.00           H  
HETATM   79  H39 UNL     1       7.107  -2.708   1.750  1.00  0.00           H  
HETATM   80  H40 UNL     1       8.976   0.695   0.086  1.00  0.00           H  
HETATM   81  H41 UNL     1      10.320  -1.313   1.833  1.00  0.00           H  
HETATM   82  H42 UNL     1      11.974  -1.139   3.089  1.00  0.00           H  
HETATM   83  H43 UNL     1      12.081  -2.324   1.719  1.00  0.00           H  
HETATM   84  H44 UNL     1      13.559  -1.732   2.572  1.00  0.00           H  
HETATM   85  H45 UNL     1      14.542  -0.350   0.233  1.00  0.00           H  
HETATM   86  H46 UNL     1      14.536   0.249   1.970  1.00  0.00           H  
HETATM   87  H47 UNL     1      14.891   1.968   0.177  1.00  0.00           H  
HETATM   88  H48 UNL     1      13.578   2.338   1.374  1.00  0.00           H  
HETATM   89  H49 UNL     1      13.263   0.873  -1.304  1.00  0.00           H  
HETATM   90  H50 UNL     1      12.980   2.629  -1.195  1.00  0.00           H  
HETATM   91  H51 UNL     1      11.528   3.517   0.022  1.00  0.00           H  
HETATM   92  H52 UNL     1      11.372   2.611   1.533  1.00  0.00           H  
HETATM   93  H53 UNL     1       9.937   2.804   0.381  1.00  0.00           H  
HETATM   94  H54 UNL     1      10.463   0.064  -1.626  1.00  0.00           H  
HETATM   95  H55 UNL     1       9.978   1.863  -1.692  1.00  0.00           H  
HETATM   96  H56 UNL     1      11.480   1.275  -2.391  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    9
CONECT    3    4   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7    8    9
CONECT    7   49   50   51
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   11   56
CONECT   11   12   57
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   19   19
CONECT   18   64   65   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   74
CONECT   26   27   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   31   80
CONECT   31   32   81
CONECT   32   33   33   38
CONECT   33   34   35
CONECT   34   82   83   84
CONECT   35   36   85   86
CONECT   36   37   87   88
CONECT   37   38   89   90
CONECT   38   39   40
CONECT   39   91   92   93
CONECT   40   94   95   96
END

HMDB0003993
     RDKit          3D
alpha-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
  -11.1745   -2.3282    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9461   -1.4208   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2889   -1.7044   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0442   -0.7803   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7884    0.6792   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3764    0.9132   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8728    2.2460   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3803    0.9212    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5362   -0.2563   -1.3879 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1580    0.1458   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0578   -0.3444   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092    0.2026   -1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383    1.3879   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6374   -0.3997   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    0.1470   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.4781   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -0.0750   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    1.0842   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -0.7611    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217   -0.3362   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -0.9413    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -0.4797    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -1.0240    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -2.2124    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.4636    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.9945    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612   -0.4002    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -0.8010    1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992   -1.9655    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0761   -0.1349    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2736   -0.4763    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5147    0.2256    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6386   -0.2800    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5623   -1.4561    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9979    0.2377    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8971    1.6933    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500    1.6977   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5156    1.3674   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0092    2.6352    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7924    1.1027   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5183   -3.0408   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8960   -3.0376    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6852   -1.8105    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7035   -2.5405   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8975   -0.9856   -2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1314   -0.9760   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5262    0.9443   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9878    1.2722   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8524    2.4934   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9934    2.3837   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5124    3.0325   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9081    0.0214    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3629    1.0452    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9617    1.8230    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9935   -0.4103   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9887    1.0662   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1245   -1.2301   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558    2.2064   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    1.0998   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2834    1.8318   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274   -1.2736   -0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    1.0177   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659   -1.3711    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    1.8189   -0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.7969   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    1.5954   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -1.6069    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    0.5369   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -1.8031    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    0.4046   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -2.1074    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -3.1595    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.2455    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632    0.3760   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -1.8592    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766    0.4708    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286   -1.7086    3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8456   -2.5636    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071   -2.7079    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    0.6952    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3201   -1.3133    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9744   -1.1392    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0809   -2.3237    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595   -1.7319    2.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5423   -0.3497    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5364    0.2487    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8915    1.9677    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5779    2.3380    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2631    0.8732   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9798    2.6291   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280    3.5175    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3723    2.6114    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374    2.8037    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629    0.0638   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9776    1.8626   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4799    1.2748   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
  9  2  1  0
 38 32  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  6
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-alpha-Carotene	ChEBI
alpha-Carotene (natural)	ChEBI
(+)-a-Carotene	Generator
(+)-Α-carotene	Generator
a-Carotene (natural)	Generator
Α-carotene (natural)	Generator
a-Carotene	Generator
Α-carotene	Generator
alpha-Carotene, (6'r)-isomer	MeSH
Carotenes	MeSH
Carotenoids	MeSH
alpha-Carotene	MeSH
(6'R)-alpha-Carotene	HMDB
(6'R)-beta,epsilon-Carotene	HMDB
(6'R)-α-Carotene	HMDB
(6'R)-β,ε-Carotene	HMDB
(6’R)-α-Carotene	HMDB
(6’R)-β,ε-Carotene	HMDB
all-trans-alpha-Carotene	HMDB
all-trans-α-Carotene	HMDB
α-Carotene, (6’R)-isomer	HMDB

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.8726

Monoisotopic Molecular Weight

536.438201792

IUPAC Name

(6R)-1,5,5-trimethyl-6-[(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 Name

hi-α

CAS Registry Number

7488-99-5

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@H]1C(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/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1

InChI Key

ANVAOWXLWRTKGA-NTXLUARGSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

alpha-carotene (CHEBI:35147 )
C40 isoprenoids (tetraterpenes) (LMPR01070011 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	9.79	ALOGPS
logP	11.17	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.88 m³·mol⁻¹	ChemAxon
Polarizability	71.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.768	30932474
DeepCCS	[M-H]-	252.943	30932474
DeepCCS	[M-2H]-	286.186	30932474
DeepCCS	[M+Na]+	260.373	30932474
AllCCS	[M+H]+	250.1	32859911
AllCCS	[M+H-H2O]+	248.3	32859911
AllCCS	[M+NH4]+	251.8	32859911
AllCCS	[M+Na]+	252.3	32859911
AllCCS	[M-H]-	224.2	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	230.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.79 minutes	32390414
Predicted by Siyang on May 30, 2022	51.6142 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6091.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1617.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	607.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	1052.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	915.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2072.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1517.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4418.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1450.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2646.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1819.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1083.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	798.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1409.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Carotene	C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C	4568.7	Standard polar	33892256
alpha-Carotene	C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C	4411.0	Standard non polar	33892256
alpha-Carotene	C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C	4106.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 10V, Positive-QTOF	splash10-000i-0334190000-e05f79db2e425bfe8186	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 20V, Positive-QTOF	splash10-000b-0769200000-81f1f88961c73bc3943a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 40V, Positive-QTOF	splash10-004j-2689700000-a8528456aa6fa28bfb10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 10V, Negative-QTOF	splash10-000i-0000090000-df0db1851156c1e36da6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 20V, Negative-QTOF	splash10-000i-0000090000-ac5ac3829642d0394d24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 40V, Negative-QTOF	splash10-014i-0947360000-b2ba5d2cce5367c8424b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 10V, Negative-QTOF	splash10-000i-0101090000-e6a413ebb46fe9a97e60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 20V, Negative-QTOF	splash10-000j-0336290000-c736f8dfebfeee67f7c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 40V, Negative-QTOF	splash10-0a4i-0319000000-1e7037ebf4dd84aadb00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 10V, Positive-QTOF	splash10-01pa-0269820000-f183b75adeec60119332	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 20V, Positive-QTOF	splash10-007t-0429400000-232c7e964986bedd5ad6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Carotene 40V, Positive-QTOF	splash10-01q0-0229100000-971b11f97635708e0130	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Breast Milk

Tissue Locations

Adipose Tissue
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.13 uM	Adult (>18 years old)	Female	Normal	20332276	details
Blood	Detected and Quantified	124.980 +/- 97.599 uM	Adult (>18 years old)	Female	Normal	9568782	details
Blood	Detected and Quantified	0.180 +/- 0.151 uM	Adult (>18 years old)	Female	Normal	11522560	details
Blood	Detected and Quantified	0.140 +/- 0.0700 uM	Adolescent (13-18 years old)	Female	Normal	12368412	details
Blood	Detected and Quantified	0.120 +/- 0.100 uM	Adult (>18 years old)	Female	Normal	1512628	details
Blood	Detected and Quantified	0.120 +/- 0.0900 uM	Adult (>18 years old)	Female	Normal	15054421	details
Blood	Detected and Quantified	0.117 +/- 0.0913 uM	Adult (>18 years old)	Female	Normal	9126539	details
Blood	Detected and Quantified	0.104 +/- 0.0857 uM	Adult (>18 years old)	Female	Normal	18813024	details
Blood	Detected and Quantified	0.0820 +/- 0.0894 uM	Adult (>18 years old)	Female	Normal	20061366	details
Blood	Detected and Quantified	0.0736 +/- 0.0514 uM	Adult (>18 years old)	Female	Normal	10427874	details
Blood	Detected and Quantified	0.2 uM	Adult (>18 years old)	Female	Normal	16160701	details
Blood	Detected and Quantified	186.259 +/- 93.129 uM	Adult (>18 years old)	Female	Normal	21346713	details
Blood	Detected and Quantified	0.11 uM	Adult (>18 years old)	Female	Normal	19371448	details
Blood	Detected and Quantified	0.11 uM	Adolescent (13-18 years old)	Female	Normal	19602831	details
Blood	Detected and Quantified	0.108 uM	Children (1-13 years old)	Female	Normal	19602831	details
Blood	Detected and Quantified	0.07 uM	Adult (>18 years old)	Female	Normal	18053294	details
Blood	Detected and Quantified	0.120 +/- 0.110 uM	Adult (>18 years old)	Both	Normal	8922299	details
Blood	Detected and Quantified	0.110 +/- 0.0800 uM	Adult (>18 years old)	Both	Normal	15483635	details
Blood	Detected and Quantified	0.104 +/- 0.0801 uM	Adult (>18 years old)	Both	Normal	8000300	details
Blood	Detected and Quantified	0.0969 +/- 0.0782 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.0764 +/- 0.121 uM	Adult (>18 years old)	Both	Normal	11117617	details
Blood	Detected and Quantified	0.0500 +/- 0.0300 uM	Adult (>18 years old)	Both	Normal	16465196	details
Blood	Detected and Quantified	0.0810 +/- 0.0600 uM	Adult (>18 years old)	Male	Normal	15054421	details
Blood	Detected and Quantified	0.120 +/- 0.0900 uM	Children (1 - 13 years old)	Not Specified	Normal	18997681	details
Blood	Detected and Quantified	130.381 +/- 74.503 uM	Adult (>18 years old)	Male	Normal	21346713	details
Blood	Detected and Quantified	90 +/- 70 uM	Adult (>18 years old)	Male	Normal	8379507	details
Blood	Detected and Quantified	70 +/- 60 uM	Adult (>18 years old)	Male	Normal	8379507	details
Blood	Detected and Quantified	113.990 +/- 103.187 uM	Adult (>18 years old)	Male	Normal	9568782	details
Blood	Detected and Quantified	0.135 +/- 0.0920 uM	Adult (>18 years old)	Male	Normal	11522560	details
Blood	Detected and Quantified	0.120 +/- 0.0600 uM	Adolescent (13-18 years old)	Male	Normal	12368412	details
Blood	Detected and Quantified	0.110 +/- 0.100 uM	Adult (>18 years old)	Male	Normal	1512628	details
Blood	Detected and Quantified	0.0911 +/- 0.0577 uM	Adult (>18 years old)	Male	Normal	9094932	details
Blood	Detected and Quantified	0.0880 +/- 0.0730 uM	Adult (>18 years old)	Male	Normal	15946415	details
Blood	Detected and Quantified	0.05 +/- 0.04 uM	Adolescent (13-18 years old)	Female	Normal	18053685	details
Blood	Detected and Quantified	0.0689 +/- 0.0894 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.0689 +/- 0.0428 uM	Adult (>18 years old)	Male	Normal	9126539	details
Blood	Detected and Quantified	0.0503 +/- 0.0484 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.0503 +/- 0.0373 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.12 uM	Adult (>18 years old)	Male	Normal	16160701	details
Blood	Detected and Quantified	0.117 uM	Children (1-13 years old)	Male	Normal	19602831	details
Blood	Detected and Quantified	0.093 uM	Adolescent (13-18 years old)	Male	Normal	19602831	details
Blood	Detected and Quantified	0.08 uM	Adult (>18 years old)	Male	Normal	19371448	details
Blood	Detected and Quantified	0.07 uM	Adult (>18 years old)	Male	Normal	18053294	details
Blood	Detected and Quantified	0.0700 +/- 0.0500 uM	Adult (>18 years old)	Female	Normal	15051849	details
Blood	Detected and Quantified	0.0987 +/- 0.0801 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.110 +/- 0.120 uM	Adult (>18 years old)	Male	Normal	8922299	details
Blood	Detected and Quantified	0.150 +/- 0.130 uM	Adult (>18 years old)	Female	Normal	8922299	details
Blood	Detected and Quantified	0.140 +/- 0.230 uM	Adult (>18 years old)	Not Specified	Normal	17408529	details
Blood	Detected and Quantified	0.0820 +/- 0.0530 uM	Adult (>18 years old)	Male	Normal	10024624	details
Blood	Detected and Quantified	0.0700 +/- 0.0600 uM	Adult (>18 years old)	Male	Normal	15051849	details
Blood	Detected and Quantified	0.0700 +/- 0.0500 uM	Adult (>18 years old)	Male	Normal	15051849	details
Blood	Detected and Quantified	0.0610 +/- 0.0700 uM	Adult (>18 years old)	Male	Normal	17408529	details
Blood	Detected and Quantified	0.117 +/- 0.0870 uM	Adult (>18 years old)	Female	Normal	10024624	details
Blood	Detected and Quantified	0.0960 +/- 0.140 uM	Adult (>18 years old)	Female	Normal	17408529	details
Blood	Detected and Quantified	0.112 uM	Adult (>18 years old)	Both	Normal	21272408	details
Blood	Detected and Quantified	0.0900 +/- 0.0600 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.0900 +/- 0.0400 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.0500 +/- 0.0500 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.208 +/- 0.00600 uM	Adult (>18 years old)	Female	Normal	18300693	details
Blood	Detected and Quantified	0.031 uM	Adult (>18 years old)	Both	Normal	19248870	details
Blood	Detected and Quantified	0.06 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.04 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.11 +/- 0.09 uM	Adult (>18 years old)	Both	Normal	15705230	details
Blood	Detected and Quantified	3.25 (0.90-5.60) uM	Adult (>18 years old)	Not Specified	Normal	The Merck Manual,...	details
Blood	Detected and Quantified	0.190 +/- 0.190 uM	Adult (>18 years old)	Female	Normal	15105183	details
Blood	Detected and Quantified	0.0400 +/- 0.0200 uM	Adult (>18 years old)	Both	Normal	16465196	details
Blood	Detected and Quantified	0.0986 uM	Adult (>18 years old)	Both	Normal	19022967	details
Blood	Detected and Quantified	0.098 uM	Adult (>18 years old)	Both	Normal	21272408	details
Blood	Detected and Quantified	0.282 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.238 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.12 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.601 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.514 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.146 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.051 uM	Adult (>18 years old)	Both	Normal	19248870	details
Blood	Detected and Quantified	0.08 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.07 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.0555 +/- 0.0669 uM	Adult (>18 years old)	Both	Normal	16755268	details
Blood	Detected and Quantified	0.0800 +/- 0.0500 uM	Adult (>18 years old)	Male	Normal	8922299	details
Blood	Detected and Quantified	0.0900 +/- 0.0500 uM	Adult (>18 years old)	Female	Normal	8922299	details
Blood	Detected and Quantified	0.0913 +/- 0.0708 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	110 +/- 80 uM	Adult (>18 years old)	Female	Normal	8030600	details
Blood	Detected and Quantified	0.07 uM	Adult (>18 years old)	Male	Normal	17116719	details
Blood	Detected and Quantified	0.1 uM	Adult (>18 years old)	Female	Normal	17116719	details
Blood	Detected and Quantified	0.180 +/- 0.200 uM	Adult (>18 years old)	Female	Normal	15105183	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.12 +/- 0.11 uM	Adult (>18 years old)	Both	After tomato drink intake	15705230	details
Blood	Detected and Quantified	0.0590 +/- 0.0500 uM	Adult (>18 years old)	Not Specified	Obese	17408529	details
Blood	Detected and Quantified	0.0770 +/- 0.0800 uM	Adult (>18 years old)	Not Specified	Overweight	17408529	details
Blood	Detected and Quantified	71000 uM	Adult (>18 years old)	Both	Colorectal, breast, or neuroendocrine cancer	16293876	details
Blood	Detected and Quantified	0.0800 +/- 0.0700 uM	Adult (>18 years old)	Both	Type I diabetes	16452910	details
Blood	Detected and Quantified	0.0500 +/- 0.0400 uM	Children (1 - 13 years old)	Not Specified	Obese	18997681	details
Blood	Detected and Quantified	0.0800 +/- 0.0600 uM	Children (1 - 13 years old)	Not Specified	Overweight	18997681	details

Associated Disorders and Diseases

Disease References

Obesity
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 ] 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
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

601665 (Obesity)
222100 (Diabetes mellitus type 1)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Alpha-Carotene

METLIN ID

6998

PubChem Compound

6419725

PDB ID

Not Available

ChEBI ID

35147

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000437

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

El-Sohemy A, Baylin A, Kabagambe E, Ascherio A, Spiegelman D, Campos H: Individual carotenoid concentrations in adipose tissue and plasma as biomarkers of dietary intake. Am J Clin Nutr. 2002 Jul;76(1):172-9. [PubMed:12081831 ]
Kontush A, Spranger T, Reich A, Baum K, Beisiegel U: Lipophilic antioxidants in blood plasma as markers of atherosclerosis: the role of alpha-carotene and gamma-tocopherol. Atherosclerosis. 1999 May;144(1):117-22. [PubMed:10381285 ]
Thomas JB, Kline MC, Schiller SB, Ellerbe PM, Sniegoski LT, Duewer DL, Sharpless KE: Certification of fat-soluble vitamins, carotenoids, and cholesterol in human serum: Standard Reference Material 968b. Anal Bioanal Chem. 1996 Aug;356(1):1-9. [PubMed:15045249 ]
Leo MA, Ahmed S, Aleynik SI, Siegel JH, Kasmin F, Lieber CS: Carotenoids and tocopherols in various hepatobiliary conditions. J Hepatol. 1995 Nov;23(5):550-6. [PubMed:8583143 ]
Murakoshi M, Nishino H, Satomi Y, Takayasu J, Hasegawa T, Tokuda H, Iwashima A, Okuzumi J, Okabe H, Kitano H, et al.: Potent preventive action of alpha-carotene against carcinogenesis: spontaneous liver carcinogenesis and promoting stage of lung and skin carcinogenesis in mice are suppressed more effectively by alpha-carotene than by beta-carotene. Cancer Res. 1992 Dec 1;52(23):6583-7. [PubMed:1423303 ]
Sommerburg O, Meissner K, Nelle M, Lenhartz H, Leichsenring M: Carotenoid supply in breast-fed and formula-fed neonates. Eur J Pediatr. 2000 Jan-Feb;159(1-2):86-90. [PubMed:10653337 ]
Yadav D, Hertan HI, Schweitzer P, Norkus EP, Pitchumoni CS: Serum and liver micronutrient antioxidants and serum oxidative stress in patients with chronic hepatitis C. Am J Gastroenterol. 2002 Oct;97(10):2634-9. [PubMed:12385452 ]
Canfield LM, Clandinin MT, Davies DP, Fernandez MC, Jackson J, Hawkes J, Goldman WJ, Pramuk K, Reyes H, Sablan B, Sonobe T, Bo X: Multinational study of major breast milk carotenoids of healthy mothers. Eur J Nutr. 2003 Jun;42(3):133-41. [PubMed:12811470 ]
Virtanen SM, van't Veer P, Kok F, Kardinaal AF, Aro A: Predictors of adipose tissue carotenoid and retinol levels in nine countries. The EURAMIC Study. Am J Epidemiol. 1996 Nov 15;144(10):968-79. [PubMed:8916508 ]
Schmitz HH, Poor CL, Wellman RB, Erdman JW Jr: Concentrations of selected carotenoids and vitamin A in human liver, kidney and lung tissue. J Nutr. 1991 Oct;121(10):1613-21. [PubMed:1765826 ]
Forman MR, Beecher GR, Muesing R, Lanza E, Olson B, Campbell WS, McAdam P, Raymond E, Schulman JD, Graubard BI: The fluctuation of plasma carotenoid concentrations by phase of the menstrual cycle: a controlled diet study. Am J Clin Nutr. 1996 Oct;64(4):559-65. [PubMed:8839500 ]
Martin KR, Wu D, Meydani M: The effect of carotenoids on the expression of cell surface adhesion molecules and binding of monocytes to human aortic endothelial cells. Atherosclerosis. 2000 Jun;150(2):265-74. [PubMed:10856518 ]
Stahl W, Schwarz W, Sies H: Human serum concentrations of all-trans beta- and alpha-carotene but not 9-cis beta-carotene increase upon ingestion of a natural isomer mixture obtained from Dunaliella salina (Betatene). J Nutr. 1993 May;123(5):847-51. [PubMed:8487096 ]
Yu MW, Chiang YC, Lien JP, Chen CJ: Plasma antioxidant vitamins, chronic hepatitis B virus infection and urinary aflatoxin B1-DNA adducts in healthy males. Carcinogenesis. 1997 Jun;18(6):1189-94. [PubMed:9214602 ]

Showing metabocard for alpha-Carotene (HMDB0003993)

MOL for HMDB0003993 (alpha-Carotene)

3D MOL for HMDB0003993 (alpha-Carotene)

3D SDF for HMDB0003993 (alpha-Carotene)

3D-SDF for HMDB0003993 (alpha-Carotene)

PDB for HMDB0003993 (alpha-Carotene)

3D PDB for HMDB0003993 (alpha-Carotene)

SMILES for HMDB0003993 (alpha-Carotene)

INCHI for HMDB0003993 (alpha-Carotene)

Structure for HMDB0003993 (alpha-Carotene)

3D Structure for HMDB0003993 (alpha-Carotene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra