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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:03 UTC

HMDB ID

HMDB0000561

Secondary Accession Numbers

HMDB00561

Metabolite Identification

Common Name

beta-Carotene

Description

Beta-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

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


  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
   -7.5038   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
 31  3  1  0  0  0  0
 36  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  2  0  0  0  0
 27 39  1  0  0  0  0
 34 28  1  0  0  0  0
 39 29  1  0  0  0  0
 28 30  1  0  0  0  0
  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

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
  -11.4079   -1.2787    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5345   -1.9420    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4589   -3.4332    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8401   -1.3200    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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
  -11.3576    0.1880    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5190    0.6303    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7850    0.7243   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885    0.7778   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840    0.4925    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433   -0.4862   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    0.9231   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7781    2.2520   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4423    3.0937   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649    4.6242   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9985    5.2329   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591    4.4586    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    3.2145   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0656    0.2545   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    3.2737   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6588    1.9484   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.0609   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    2.3248   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.6864   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.9436    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.8044   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.3633   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.6386   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.2229    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -3.7556   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -4.2063   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -3.9729    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.5366    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346   -3.4222    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -0.6160    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3578   -4.1456   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -4.2426    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3455   -4.1600    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458   -0.4541    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691   -3.1433    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4738   -3.8290    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909   -3.7482    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -3.8005    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3924   -1.1604    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5313   -1.9093    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2190   -0.1402    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6183    0.5414    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1840    1.0346    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5856    1.8541    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    1.3680    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0237   -0.2324    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1692    1.1421    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705    1.4462   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5313   -0.0851   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5462    1.3470   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761    0.4000    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4523    1.2492    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.4758    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -0.9856   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -1.2647   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965   -0.4180   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943    0.6541   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161    0.1558   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358    2.8092   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    2.1774   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530    4.1364   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9552    2.7642    0.0856 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
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 24 25  2  0
 25 26  1  0
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 27 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
 35 37  1  0
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 38 39  1  0
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 40  2  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
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 30 75  1  0
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 36 85  1  0
 36 86  1  0
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 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
M  END


  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
   -7.5038   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2182   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9314   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7893   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748   -1.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5038    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0876   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
 31  3  1  0  0  0  0
 36  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 34  2  0  0  0  0
 27 39  1  0  0  0  0
 34 28  1  0  0  0  0
 39 29  1  0  0  0  0
 28 30  1  0  0  0  0
  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

$$$$

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
  -11.4079   -1.2787    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5345   -1.9420    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4589   -3.4332    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8401   -1.3200    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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
  -11.3576    0.1880    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5190    0.6303    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7850    0.7243   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885    0.7778   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840    0.4925    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433   -0.4862   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    0.9231   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7781    2.2520   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4423    3.0937   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649    4.6242   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9985    5.2329   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591    4.4586    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    3.2145   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0656    0.2545   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    3.2737   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6588    1.9484   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.0609   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    2.3248   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.6864   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.9436    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.8044   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.3633   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.6386   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.2229    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -3.7556   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -4.2063   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -3.9729    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.5366    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346   -3.4222    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -0.6160    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3578   -4.1456   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -4.2426    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3455   -4.1600    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458   -0.4541    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691   -3.1433    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4738   -3.8290    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909   -3.7482    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -3.8005    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3924   -1.1604    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5313   -1.9093    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2190   -0.1402    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6183    0.5414    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1840    1.0346    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5856    1.8541    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    1.3680    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0237   -0.2324    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1692    1.1421    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705    1.4462   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5313   -0.0851   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5462    1.3470   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761    0.4000    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4523    1.2492    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.4758    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -0.9856   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -1.2647   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965   -0.4180   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943    0.6541   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161    0.1558   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358    2.8092   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    2.1774   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530    4.1364   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9552    2.7642    0.0856 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
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  9 10  2  0
 10 11  1  0
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 13 14  1  0
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 38 92  1  0
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 39 94  1  0
 40 95  1  0
 40 96  1  0
M  END

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

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

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
  -11.4079   -1.2787    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5345   -1.9420    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4589   -3.4332    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8401   -1.3200    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -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
  -11.3576    0.1880    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5190    0.6303    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7850    0.7243   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9885    0.7778   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840    0.4925    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433   -0.4862   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    0.9231   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7781    2.2520   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4423    3.0937   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649    4.6242   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9985    5.2329   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6591    4.4586    0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    3.2145   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0656    0.2545   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730    3.2737   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.6588    1.9484   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.0609   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    2.3248   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.6864   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.9436    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -1.8044   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.3633   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -2.6386   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990   -0.2229    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -3.7556   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759   -4.2063   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -3.9729    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -0.5366    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1346   -3.4222    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -0.6160    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3578   -4.1456   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116   -4.2426    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3455   -4.1600    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458   -0.4541    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1691   -3.1433    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4738   -3.8290    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9909   -3.7482    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   -3.8005    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3924   -1.1604    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5313   -1.9093    2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2190   -0.1402    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6183    0.5414    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1840    1.0346    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5856    1.8541    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    1.3680    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0237   -0.2324    2.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1692    1.1421    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705    1.4462   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5313   -0.0851   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5462    1.3470   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7761    0.4000    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4523    1.2492    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.4758    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -0.9856   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0419   -1.2647   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965   -0.4180   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6943    0.6541   -2.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9161    0.1558   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3358    2.8092   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8759    2.1774   -2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530    4.1364   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9552    2.7642    0.0856 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
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 15 16  1  0
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  7 46  1  0
  7 47  1  0
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 40 95  1  0
 40 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)	ChEBI
all-trans-beta-Carotene	ChEBI
beta-Karotin	ChEBI
all-trans-b-Carotene	Generator
all-trans-Β-carotene	Generator
b-Karotin	Generator
Β-karotin	Generator
b-Carotene	Generator
Β-carotene	Generator
(all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis	HMDB
(all-e)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-cyclohexene	HMDB
all-e-b-Carotene	HMDB
all-epsilon-beta-Carotene	HMDB
Betacarotene	HMDB
BetaVit	HMDB
Carotaben	HMDB
Carotene base 80S	HMDB
FOOD Orange 5	HMDB
KPMK	HMDB
Lucaratin	HMDB
Lucarotin	HMDB
Lurotin	HMDB
Provatene	HMDB
Provatenol	HMDB
Rovimix b-carotene	HMDB
Serlabo	HMDB
Solatene	HMDB
Hermal brand OF betacarotene	HMDB
Max-caro	HMDB
Merck brand OF betacarotene	HMDB
Roche brand OF betacarotene	HMDB
BellaCarotin	HMDB
Betacarotene roche brand	HMDB
Betacarotene solgar brand	HMDB
Marlyn brand OF betacarotene	HMDB
Betacarotene hermal brand	HMDB
Max caro	HMDB
Solgar brand OF betacarotene	HMDB
3m Brand OF betacarotene	HMDB
Betacarotene 3m brand	HMDB
Betacarotene marlyn brand	HMDB
Betacarotene merck brand	HMDB
Carotene, beta	HMDB
MaxCaro	HMDB
Vetoron	HMDB
beta Carotene	HMDB
b Carotene	HMDB
Β carotene	HMDB
beta-Carotene	HMDB

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.888

Monoisotopic Molecular Weight

536.438201803

IUPAC Name

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

Traditional Name

β-carotene

CAS Registry Number

7235-40-7

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 Key

OENHQHLEOONYIE-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.

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

cyclic carotene (CHEBI:17579 )
C40 isoprenoids (tetraterpenes) (C02094 )
Carotenoids (C02094 )
C40 isoprenoids (tetraterpenes) (LMPR01070000 )

Ontology

Disposition

Biological location

Cellular substructure

Non-excretory biofluid

Excreta

Feces

Tissue

Connective tissue

Adipose tissue

Epithelium

Epidermis

Organ

Gland

Adrenal gland

Date
Fig

Drupes

Citrus

Pulses

Green lentil

Other pulses

Lupine

Beans

Peas

Lentils

Lentils

Onion-family vegetables

True frog

Roe

Bivalvia

Clam

Cereals and cereal products

Potato bread

Sweet breads

Raisin bread

Herb and spice mixtures

Curry powder

Teas

Herbal tea

Herbal teas

Hibiscus tea

Fish oil
Taco shell

Nuts

Cocoa and cocoa products

Cocoa

Cocoa bean

Other alcoholic beverage

Elk
Deer

Ovis

Sheep (Mutton, Lamb)

Lagomorphs

Caprae

Domestic goat

Swine

Domestic pig

Coffee and coffee products

Coffee

Milk and milk products

Fermented milk products

Other confectioneries

Honey

Candies

Liquorice

Baking goods

Seasonings

Vinegar
Salt

Soy bean

Dishes

Other dishes

Baked beans

Snack foods

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Retinol metabolism

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 °C	Not Available
Boiling Point	654.00 to 657.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.6 mg/mL	Not Available
LogP	14.764 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00039 g/L	ALOGPS
logP	9.72	ALOGPS
logP	11.12	ChemAxon
logS	-6.1	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	191.61 m³·mol⁻¹	ChemAxon
Polarizability	72.05 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
DarkChem	[M+H]+	242.748	31661259
DarkChem	[M-H]-	243.38	31661259
AllCCS	[M+H]+	251.673	32859911
AllCCS	[M-H]-	225.008	32859911
DeepCCS	[M+H]+	258.92	30932474
DeepCCS	[M-H]-	257.025	30932474
DeepCCS	[M-2H]-	290.266	30932474
DeepCCS	[M+Na]+	264.53	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
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	4726.2	Standard polar	33892256
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	4495.9	Standard non polar	33892256
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	4194.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3211290000-f968c686d39ae0f0fc50	2017-09-01	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05mx-9810010000-9a261fb8602890c2481e	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Carotene Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-0016-2794670000-c5bc2a4dbcd0f12cbf7f	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Carotene Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0002-2687970000-782d048d873c21fc6b82	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Carotene Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-05ai-1009510000-585581456b10671692bd	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Carotene FAB-EBEB (JMS-HX/HX 110A, JEOL) , Positive-QTOF	splash10-05mx-2920010000-471219f3e66bafb29bee	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Carotene , positive-QTOF	splash10-0006-0144900000-2fa7b609c7300ff8aba3	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 10V, Positive-QTOF	splash10-000i-0434190000-0f2f0f2c4af76e6c3322	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 20V, Positive-QTOF	splash10-000b-0679100000-6f4450c8ade1963f9201	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 40V, Positive-QTOF	splash10-000j-1789100000-6f2a7024e42303e7737a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 10V, Negative-QTOF	splash10-000i-0000090000-cdea7c2d939f0c68b905	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 20V, Negative-QTOF	splash10-000i-0000090000-530c81799c9daabdc9bf	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 40V, Negative-QTOF	splash10-014i-0968170000-ec71ee19e546088e3b05	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 10V, Positive-QTOF	splash10-000j-0277960000-5b1eef16ffbc2ccd4b1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 20V, Positive-QTOF	splash10-0081-0449400000-e362d306c4b151321fb6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 40V, Positive-QTOF	splash10-0iki-0149200000-5b858e5700ff1d750a4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 10V, Negative-QTOF	splash10-000i-0001090000-b0a4df7c3417e82842d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 20V, Negative-QTOF	splash10-000j-0135090000-fb91b96b3605a056f12f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene 40V, Negative-QTOF	splash10-0apj-0229000000-23e454829ef21fbedf66	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

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

Name	SMPDB/PathBank	KEGG
Retinol Metabolism
Vitamin A Deficiency		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.133 uM	Adult (>18 years old)	Both	Normal	19248870	details
Blood	Detected and Quantified	0.936 +/- 0.0300 uM	Adult (>18 years old)	Female	Normal	18300693	details
Blood	Detected and Quantified	0.420 +/- 0.330 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.450 +/- 0.250 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.460 +/- 0.220 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.480 +/- 0.250 uM	Adult (>18 years old)	Both	Normal	15051849	details
Blood	Detected and Quantified	0.304 +/- 0.340 uM	Adult (>18 years old)	Female	Normal	17408529	details
Blood	Detected and Quantified	0.400 +/- 0.210 uM	Adult (>18 years old)	Female	Normal	15051849	details
Blood	Detected and Quantified	0.510 +/- 0.340 uM	Adult (>18 years old)	Female	Normal	10024624	details
Blood	Detected and Quantified	0.196 +/- 0.230 uM	Adult (>18 years old)	Male	Normal	17408529	details
Blood	Detected and Quantified	0.330 +/- 0.230 uM	Adult (>18 years old)	Male	Normal	10024624	details
Blood	Detected and Quantified	0.510 +/- 0.380 uM	Adult (>18 years old)	Male	Normal	15051849	details
Blood	Detected and Quantified	0.520 +/- 0.480 uM	Adult (>18 years old)	Male	Normal	15051849	details
Blood	Detected and Quantified	0.82 +/- 0.58 uM	Children (1-13 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.393 +/- 0.530 uM	Adult (>18 years old)	Not Specified	Normal	17408529	details
Blood	Detected and Quantified	1.59 +/- 0.53 uM	Adult (>18 years old)	Male	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.653 +/- 0.355 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	1.75 +/- 0.64 uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.391 +/- 0.215 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.685 +/- 0.404 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.440 +/- 0.251 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.560 +/- 0.440 uM	Adult (>18 years old)	Female	Normal	8922299	details
Blood	Detected and Quantified	0.410 +/- 0.340 uM	Adult (>18 years old)	Male	Normal	8922299	details
Blood	Detected and Quantified	0.460 +/- 0.304 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.580 +/- 0.480 uM	Adult (>18 years old)	Female	Normal	15105183	details
Blood	Detected and Quantified	0.640 +/- 0.440 uM	Adult (>18 years old)	Female	Normal	15105183	details
Blood	Detected and Quantified	0.26 uM	Adult (>18 years old)	Female	Normal	17116719	details
Blood	Detected and Quantified	0.21 uM	Adult (>18 years old)	Male	Normal	17116719	details
Blood	Detected and Quantified	340 +/- 190 uM	Adult (>18 years old)	Female	Normal	8030600	details
Blood	Detected and Quantified	0.421 +/- 0.253 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.260 +/- 0.120 uM	Adult (>18 years old)	Female	Normal	8922299	details
Blood	Detected and Quantified	0.230 +/- 0.120 uM	Adult (>18 years old)	Male	Normal	8922299	details
Blood	Detected and Quantified	0.213 +/- 0.190 uM	Adult (>18 years old)	Both	Normal	16755268	details
Blood	Detected and Quantified	0.31 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.33 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.19 uM	Adult (>18 years old)	Both	Normal	19248870	details
Blood	Detected and Quantified	0.748 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	1.391 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	1.4 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.844 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.943 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	1.071 uM	Adult (>18 years old)	Female	Normal	10573560	details
Blood	Detected and Quantified	0.56 (0.23-3.92) uM	Adolescent (13-18 years old)	Both	Normal	7657478	details
Blood	Detected and Quantified	0.414 uM	Adult (>18 years old)	Both	Normal	21272408	details
Blood	Detected and Quantified	0.501 uM	Adult (>18 years old)	Both	Normal	21272408	details
Blood	Detected and Quantified	0.528 uM	Adult (>18 years old)	Both	Normal	19022967	details
Blood	Detected and Quantified	0.83 uM	Adult (>18 years old)	Both	Normal	9174475	details
Blood	Detected and Quantified	0.84 uM	Adult (>18 years old)	Both	Normal	9174475	details
Blood	Detected and Quantified	0.85 uM	Adult (>18 years old)	Both	Normal	9174475	details
Blood	Detected and Quantified	0.89 uM	Adult (>18 years old)	Both	Normal	9174475	details
Blood	Detected and Quantified	0.198 +/- 0.150 uM	Adult (>18 years old)	Both	Normal	16465196	details
Blood	Detected and Quantified	0.292 +/- 0.218 uM	Adult (>18 years old)	Both	Normal	8000300	details
Blood	Detected and Quantified	0.370 +/- 0.290 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.400 +/- 0.340 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.410 +/- 0.270 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.420 +/- 0.340 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.430 +/- 0.360 uM	Adult (>18 years old)	Both	Normal	8922299	details
Blood	Detected and Quantified	0.440 +/- 0.471 uM	Adult (>18 years old)	Both	Normal	11117617	details
Blood	Detected and Quantified	0.450 +/- 0.290 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.451 +/- 0.292 uM	Adult (>18 years old)	Both	Normal	9126539	details
Blood	Detected and Quantified	0.490 +/- 0.380 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.530 +/- 0.350 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.540 +/- 0.340 uM	Adult (>18 years old)	Both	Normal	17378949	details
Blood	Detected and Quantified	0.620 +/- 0.590 uM	Adult (>18 years old)	Both	Normal	15483635	details
Blood	Detected and Quantified	0.728 +/- 0.358 uM	Adult (>18 years old)	Both	Normal	7547847	details
Blood	Detected and Quantified	0.164 +/- 0.120 uM	Adult (>18 years old)	Both	Normal	16465196	details
Blood	Detected and Quantified	0.333 uM	Adolescent (13-18 years old)	Female	Normal	19602831	details
Blood	Detected and Quantified	0.374 uM	Children (1-13 years old)	Female	Normal	19602831	details
Blood	Detected and Quantified	0.44 uM	Adult (>18 years old)	Female	Normal	18279554	details
Blood	Detected and Quantified	0.536 uM	Adult (>18 years old)	Female	Normal	20332276	details
Blood	Detected and Quantified	0.54 uM	Adult (>18 years old)	Female	Normal	16160701	details
Blood	Detected and Quantified	0.71 uM	Adult (>18 years old)	Female	Normal	19371448	details
Blood	Detected and Quantified	0.72 uM	Adult (>18 years old)	Female	Normal	18053294	details
Blood	Detected and Quantified	0.302 +/- 0.184 uM	Adult (>18 years old)	Female	Normal	15054421	details
Blood	Detected and Quantified	0.373 +/- 0.319 uM	Adult (>18 years old)	Female	Normal	18813024	details
Blood	Detected and Quantified	0.397 +/- 0.384 uM	Adult (>18 years old)	Female	Normal	20061366	details
Blood	Detected and Quantified	0.406 +/- 0.345 uM	Adult (>18 years old)	Female	Normal	18813024	details
Blood	Detected and Quantified	0.471 +/- 0.309 uM	Adult (>18 years old)	Female	Normal	10427874	details
Blood	Detected and Quantified	0.542 +/- 0.270 uM	Adult (>18 years old)	Female	Normal	8785214	details
Blood	Detected and Quantified	0.580 +/- 0.370 uM	Adult (>18 years old)	Female	Normal	1512628	details
Blood	Detected and Quantified	0.581 +/- 0.311 uM	Adult (>18 years old)	Female	Normal	9126539	details
Blood	Detected and Quantified	0.600 +/- 0.500 uM	Adolescent (13-18 years old)	Female	Normal	12368412	details
Blood	Detected and Quantified	0.821 +/- 0.725 uM	Adult (>18 years old)	Female	Normal	11522560	details
Blood	Detected and Quantified	574.980 +/- 375.125 uM	Adult (>18 years old)	Female	Normal	9568782	details
Blood	Detected and Quantified	1061.674 +/- 689.157 uM	Adult (>18 years old)	Female	Normal	21346713	details
Blood	Detected and Quantified	0.307 uM	Adolescent (13-18 years old)	Male	Normal	19602831	details
Blood	Detected and Quantified	0.33 uM	Adult (>18 years old)	Male	Normal	18279554	details
Blood	Detected and Quantified	0.36 uM	Adult (>18 years old)	Male	Normal	16160701	details
Blood	Detected and Quantified	0.434 uM	Children (1-13 years old)	Male	Normal	19602831	details
Blood	Detected and Quantified	0.48 uM	Adult (>18 years old)	Male	Normal	19371448	details
Blood	Detected and Quantified	0.62 uM	Adult (>18 years old)	Male	Normal	18053294	details
Blood	Detected and Quantified	0.209 +/- 0.184 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.240 +/- 0.152 uM	Adult (>18 years old)	Male	Normal	15054421	details
Blood	Detected and Quantified	0.244 +/- 0.207 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.251 +/- 0.212 uM	Adult (>18 years old)	Male	Normal	11744516	details
Blood	Detected and Quantified	0.257 +/- 0.235 uM	Adult (>18 years old)	Male	Normal	20061366	details
Blood	Detected and Quantified	0.283 +/- 0.143 uM	Adult (>18 years old)	Male	Normal	9126539	details
Blood	Detected and Quantified	0.357 +/- 0.285 uM	Adult (>18 years old)	Male	Normal	9094932	details
Blood	Detected and Quantified	0.449 +/- 0.230 uM	Adult (>18 years old)	Male	Normal	15946415	details
Blood	Detected and Quantified	0.460 +/- 0.290 uM	Adult (>18 years old)	Male	Normal	1512628	details
Blood	Detected and Quantified	0.470 +/- 0.330 uM	Adolescent (13-18 years old)	Male	Normal	12368412	details
Blood	Detected and Quantified	0.484 +/- 0.407 uM	Adult (>18 years old)	Male	Normal	11522560	details
Blood	Detected and Quantified	350 +/- 150 uM	Adult (>18 years old)	Male	Normal	8379507	details
Blood	Detected and Quantified	459.500 +/- 290.191 uM	Adult (>18 years old)	Male	Normal	9568782	details
Blood	Detected and Quantified	580 +/- 300 uM	Adult (>18 years old)	Male	Normal	8379507	details
Blood	Detected and Quantified	596.0275 +/- 447.0206 uM	Adult (>18 years old)	Male	Normal	21346713	details
Blood	Detected and Quantified	0.590 +/- 0.440 uM	Children (1 - 13 years old)	Not Specified	Normal	18997681	details
Blood	Detected and Quantified	0.03-2.70 uM	Adult (>18 years old)	Both	Normal	15483635	details
Blood	Detected and Quantified	0.42 (0.19-0.72) uM	Adult (>18 years old)	Female	Normal	19235557	details
Blood	Detected and Quantified	1.18 +/- 0.06 uM	Adult (>18 years old)	Both	Normal	12772433	details
Blood	Detected and Quantified	1.01 +/- 0.08 uM	Adult (>18 years old)	Male	Normal	12772433	details
Blood	Detected and Quantified	1.0 (0.32 - 1.83) uM	Adult (>18 years old)	Not Specified	Normal	15531679	details
Blood	Detected and Quantified	0.23 uM	Adult (>18 years old)	Both	Normal	21389177	details
Blood	Detected and Quantified	0.28 uM	Adult (>18 years old)	Both	Normal	21389177	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.201 +/- 0.180 uM	Adult (>18 years old)	Not Specified	Obese	17408529	details
Blood	Detected and Quantified	0.249 +/- 0.250 uM	Adult (>18 years old)	Not Specified	Overweight	17408529	details
Blood	Detected and Quantified	277000 uM	Adult (>18 years old)	Both	Colorectal, breast, or neuroendocrine cancer	16293876	details
Blood	Detected and Quantified	0.390 +/- 0.260 uM	Adult (>18 years old)	Both	Type I diabetes	16452910	details
Blood	Detected and Quantified	0.200 +/- 0.130 uM	Children (1 - 13 years old)	Not Specified	Obese	18997681	details
Blood	Detected and Quantified	0.330 +/- 0.190 uM	Children (1 - 13 years old)	Not Specified	Overweight	18997681	details
Blood	Detected and Quantified	0.30 (0.15-0.45) uM	Adult (>18 years old)	Female	Endometrial cancer	19235557	details

Associated Disorders and Diseases

Disease References

Endometrial cancer
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
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

608089 (Endometrial cancer)
601665 (Obesity)
222100 (Diabetes mellitus type 1)

External Links

DrugBank ID

DB06755

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Beta_Carotene

METLIN ID

Not Available

PubChem Compound

5280489

PDB ID

Not Available

ChEBI ID

17579

Food Biomarker Ontology

Not Available

VMH ID

CARO

MarkerDB ID

MDB00029986

Good Scents ID

rw1105911

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Rushin WG, Catignani GL, Schwartz SJ: Determination of beta-carotene and its cis isomers in serum. Clin Chem. 1990 Nov;36(11):1986-9. [PubMed:2242585 ]
Vahlquist A, Lee JB, Michaelsson G, Rollman O: Vitamin A in human skin: II Concentrations of carotene, retinol and dehydroretinol in various components of normal skin. J Invest Dermatol. 1982 Aug;79(2):94-7. [PubMed:7097042 ]
Bacic-Vrca V, Skreb F, Cepelak I, Mayer L, Kusic Z, Petres B: The effect of antioxidant supplementation on superoxide dismutase activity, Cu and Zn levels, and total antioxidant status in erythrocytes of patients with Graves' disease. Clin Chem Lab Med. 2005;43(4):383-8. [PubMed:15899653 ]
Wu K, Erdman JW Jr, Schwartz SJ, Platz EA, Leitzmann M, Clinton SK, DeGroff V, Willett WC, Giovannucci E: Plasma and dietary carotenoids, and the risk of prostate cancer: a nested case-control study. Cancer Epidemiol Biomarkers Prev. 2004 Feb;13(2):260-9. [PubMed:14973107 ]
Huang C, Tang YL, Chen CY, Chen ML, Chu CH, Hseu CT: The bioavailability of beta-carotene in stir- or deep-fried vegetables in men determined by measuring the serum response to a single ingestion. J Nutr. 2000 Mar;130(3):534-40. [PubMed:10702581 ]
Gerber M: Qualitative methods to evaluate Mediterranean diet in adults. Public Health Nutr. 2006 Feb;9(1A):147-51. [PubMed:16512962 ]
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 ]
Gollnick HP, Siebenwirth C: Beta-carotene plasma levels and content in oral mucosal epithelium is skin type associated. Skin Pharmacol Appl Skin Physiol. 2002 Sep-Oct;15(5):360-6. [PubMed:12239432 ]
Lee J, Jiang S, Levine N, Watson RR: Carotenoid supplementation reduces erythema in human skin after simulated solar radiation exposure. Proc Soc Exp Biol Med. 2000 Feb;223(2):170-4. [PubMed:10654620 ]
Stahl W, Schwarz W, Sundquist AR, Sies H: cis-trans isomers of lycopene and beta-carotene in human serum and tissues. Arch Biochem Biophys. 1992 Apr;294(1):173-7. [PubMed:1550343 ]
Stahl W, Heinrich U, Jungmann H, Sies H, Tronnier H: Carotenoids and carotenoids plus vitamin E protect against ultraviolet light-induced erythema in humans. Am J Clin Nutr. 2000 Mar;71(3):795-8. [PubMed:10702175 ]
Chanarat N, Chanarat P, Viratsethasin K, Suttajit M, Chiewsilp D: Biochemical and hematological manifestations of HIV/AIDS in Chiang Mai, Thailand. Southeast Asian J Trop Med Public Health. 2001 Sep;32(3):500-3. [PubMed:11944706 ]
Heinrich U, Gartner C, Wiebusch M, Eichler O, Sies H, Tronnier H, Stahl W: Supplementation with beta-carotene or a similar amount of mixed carotenoids protects humans from UV-induced erythema. J Nutr. 2003 Jan;133(1):98-101. [PubMed:12514275 ]
Poor CL, Bierer TL, Merchen NR, Fahey GC Jr, Murphy MR, Erdman JW Jr: Evaluation of the preruminant calf as a model for the study of human carotenoid metabolism. J Nutr. 1992 Feb;122(2):262-8. [PubMed:1732467 ]
Lakshman MR: Alpha and omega of carotenoid cleavage. J Nutr. 2004 Jan;134(1):241S-245S. [PubMed:14704327 ]
Kirsh VA, Hayes RB, Mayne ST, Chatterjee N, Subar AF, Dixon LB, Albanes D, Andriole GL, Urban DA, Peters U: Supplemental and dietary vitamin E, beta-carotene, and vitamin C intakes and prostate cancer risk. J Natl Cancer Inst. 2006 Feb 15;98(4):245-54. [PubMed:16478743 ]
McArdle F, Rhodes LE, Parslew RA, Close GL, Jack CI, Friedmann PS, Jackson MJ: Effects of oral vitamin E and beta-carotene supplementation on ultraviolet radiation-induced oxidative stress in human skin. Am J Clin Nutr. 2004 Nov;80(5):1270-5. [PubMed:15531675 ]
Metnitz GH, Fischer M, Bartens C, Steltzer H, Lang T, Druml W: Impact of acute renal failure on antioxidant status in multiple organ failure. Acta Anaesthesiol Scand. 2000 Mar;44(3):236-40. [PubMed:10714834 ]
Zhou JF, Chen P, Yang JL, Zhu YG, Peng CH, Wu YL: Oxidative stress before and after operation in patients with chronic cholecystitis containing gallstone. Biomed Environ Sci. 2000 Dec;13(4):254-62. [PubMed:11351858 ]
Dimenstein R, Trugo NM, Donangelo CM, Trugo LC, Anastacio AS: Effect of subadequate maternal vitamin-A status on placental transfer of retinol and beta-carotene to the human fetus. Biol Neonate. 1996;69(4):230-4. [PubMed:8724650 ]

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 → Retinal	details
beta-Carotene + Oxygen + Reduced acceptor → beta-Carotene-15,15'-epoxide + Water + Acceptor	details

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-Ionone	details

Showing metabocard for beta-Carotene (HMDB0000561)

MOL for HMDB0000561 (beta-Carotene)

3D MOL for HMDB0000561 (beta-Carotene)

3D SDF for HMDB0000561 (beta-Carotene)

3D-SDF for HMDB0000561 (beta-Carotene)

PDB for HMDB0000561 (beta-Carotene)

3D PDB for HMDB0000561 (beta-Carotene)

SMILES for HMDB0000561 (beta-Carotene)

INCHI for HMDB0000561 (beta-Carotene)

Structure for HMDB0000561 (beta-Carotene)

3D Structure for HMDB0000561 (beta-Carotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions