MiMeDB: Showing metabocard for beta-Carotene (MMDBc0000528)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:39:48 UTC

Update Date

2022-08-31 06:07:59 UTC

Metabolite ID

MMDBc0000528

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
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   -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
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   -1.7880    1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  2  0  0  0  0
  1 36  1  0  0  0  0
  1  2  1  0  0  0  0
 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
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 24 26  2  0  0  0  0
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 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
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   11.2433   -0.4862   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6649    4.6242   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6588    1.9484   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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  -13.2190   -0.1402    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 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>
MMDBc0000528

> <DATABASE_NAME>
MIME

> <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
  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
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 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
 13 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 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

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
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    6.8319   -0.3150   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5310   -1.0609   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -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
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  -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
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M  END

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

Molecular Formula

C₄₀H₅₆

Average Mass

536.888

Monoisotopic Mass

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

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3211290000-f968c686d39ae0f0fc50	2017-09-01	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0016-2794670000-c5bc2a4dbcd0f12cbf7f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0002-2687970000-782d048d873c21fc6b82	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-05ai-1009510000-585581456b10671692bd	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - FAB-EBEB (JMS-HX/HX 110A, JEOL) , Positive	splash10-05mx-2920010000-471219f3e66bafb29bee	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0006-0144900000-2fa7b609c7300ff8aba3	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0434190000-0f2f0f2c4af76e6c3322	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-0679100000-6f4450c8ade1963f9201	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-1789100000-6f2a7024e42303e7737a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-cdea7c2d939f0c68b905	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000090000-530c81799c9daabdc9bf	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0968170000-ec71ee19e546088e3b05	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-0277960000-5b1eef16ffbc2ccd4b1e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0081-0449400000-e362d306c4b151321fb6	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0iki-0149200000-5b858e5700ff1d750a4e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0001090000-b0a4df7c3417e82842d7	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-0135090000-fb91b96b3605a056f12f	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0apj-0229000000-23e454829ef21fbedf66	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05mx-9810010000-9a261fb8602890c2481e	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Adipose Tissue
Adrenal Gland
Blood
Breast Milk
Epidermis
Erythrocyte
Feces
Fibroblasts
Intestine
Liver
Placenta
Platelet
Prostate
Spleen

Tissue Locations

Adipose Tissue
Adrenal Gland
Epidermis
Erythrocyte
Fibroblasts
Intestine
Liver
Placenta
Platelet
Prostate
Spleen

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193123	Beta,beta-carotene 15,15'-monooxygenase	Unknown	Q9HAY6	Homo sapiens
MMDBp0195437	Beta,beta-carotene 9',10'-oxygenase	Unknown	Q9BYV7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000377	beta-Carotene	Retinal	Not Available	Beta-Carotene Dioxygenase	VMH	10799297 11401432 1503811
MMDBr0000443	beta-Carotene	beta-Carotene	Not Available	Beta-Carotene Transport via Diffusion	VMH	1503811
MMDBr0015129	gamma-Carotene	beta-Carotene	Lycopene beta-cyclase	Cycle formation	RHEA	34755880
MMDBr0015130	gamma-Carotene	beta-Carotene	Lycopene beta-cyclase	Cycle formation	RHEA	34755880
MMDBr0015180	beta-Carotene	Retinal	Probable beta-carotene 15,15'-dioxygenase Blh	Oxygenation	RHEA	34755880
MMDBr0024856	Hydrogen Ion	Water	Beta-carotene hydroxylase	Hydroxylation	RHEA	34755880
MMDBr0025570	Oxygen	Echinenone	Beta-carotene ketolase	Conversion of beta-carotene to canthaxanthin via echinenone	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Diabetes mellitus type 1		Association	Human Blood	HMDB	16452910
Endometrial cancer		Association	Human Blood	HMDB	19235557
Obesity	Slight Decrease	Association	Human Blood	HMDB	18997681
Obesity	Slight Decrease	Association	Human Blood	HMDB	17408529

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Proteobacteria	18	Human feces; Human sputum; Human	Metabolic reconstruction
Bacteria	Firmicutes	2	Human feces	Metabolic reconstruction
Archaea/Archaea	Euryarchaeota	2
Bacteria/NULL	Proteobacteria	1	Human feces; Human sputum; Human	Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	13	Human feces; Human saliva	Unknown
Eukaryota/Fungi	Mucoromycota	3
Eukaryota/Fungi	Basidiomycota	3	Human feces
Bacteria	Cyanobacteria	1
Bacteria	nah	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Plant		Capsicum annuum	FooDB	31437929
Plant		Cichorium endivia	FooDB	31437929
Plant		Salvia officinalis	FooDB	31437929
Plant	Fruit	Punica granatum	FooDB	31437929
Plant	Fruit	Hippophae rhamnoides	FooDB	31437929
Plant	Leaves	Juglans regia	FooDB	31437929
Plant	Seed	Anethum graveolens	FooDB	31437929
Plant		Psidium guajava	FooDB	31437929
Plant		Solanum lycopersicum	FooDB	31437929
Plant	Sprout seedling	Vigna mungo	FooDB	31437929
Plant		Mangifera indica	FooDB	31437929
Plant		Pisum sativum	FooDB	31437929
Plant		Petroselinum crispum	FooDB	31437929
Plant	Plant	Taraxacum officinale	FooDB	31437929
Plant		Spinacia oleracea	FooDB	31437929
Plant		Prunus persica	FooDB	31437929
Plant		Carica papaya	FooDB	31437929
Plant		Brassica oleracea var. gemmifera	FooDB	31437929
Plant		Lepidium sativum	FooDB	31437929
Plant		Lactuca sativa	FooDB	31437929
Plant	Seed	Phaseolus vulgaris	FooDB	31437929
Plant		Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant		Pistacia vera	FooDB	31437929
Plant	Fruit	Amelanchier alnifolia	FooDB	31437929
Plant	Fruit	Petroselinum crispum	FooDB	31437929
Plant		Brassica oleracea	FooDB	31437929
Plant		Ipomoea batatas	FooDB	31437929
Plant		Allium ampeloprasum	FooDB	31437929
Plant		Ananas comosus	FooDB	31437929
Plant		Citrus sinensis	FooDB	31437929
Plant		Capsicum annuum var. annuum	FooDB	31437929
Plant		Ocimum basilicum	FooDB	31437929
Plant		Prunus domestica	FooDB	31437929
Plant		Musa acuminata	FooDB	31437929
Plant	Flower	Allium cepa	FooDB	31437929
Plant		Citrullus lanatus	FooDB	31437929
Plant		Prunus armeniaca	FooDB	31437929
Plant		Prunus persica var. nucipersica	FooDB	31437929
Plant		Brassica napus var. pabularia	FooDB	31437929
Plant		Daucus carota ssp. sativus	FooDB	31437929
Plant	Leaves	Ficus carica	FooDB	31437929
Plant	Leaves	Glycine max	FooDB	31437929
Plant		Brassica oleracea var. italica	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected and Quantified	0.390	0.260			uM	Adult (>18 years old)	Both	Type I diabetes	HMDB	16452910
Human Blood	Detected and Quantified	0.30		0.15	0.45	uM	Adult (>18 years old)	Female	Endometrial cancer	HMDB	19235557
Human Blood	Detected and Quantified	0.200	0.130			uM	Children (1 - 13 years old)	Not Specified	Obese	HMDB	18997681
Human Blood	Detected and Quantified	0.201	0.180			uM	Adult (>18 years old)	Not Specified	Obese	HMDB	17408529
Human Blood	Detected and Quantified	0.133				uM	Adult (>18 years old)	Both	Normal	HMDB	19248870
Human Blood	Detected and Quantified	0.19				uM	Adult (>18 years old)	Both	Normal	HMDB	19248870
Human Blood	Detected and Quantified	0.21				uM	Adult (>18 years old)	Male	Normal	HMDB	17116719
Human Blood	Detected and Quantified	0.23				uM	Adult (>18 years old)	Both	Normal	HMDB	21389177
Human Blood	Detected and Quantified	0.26				uM	Adult (>18 years old)	Female	Normal	HMDB	17116719
Human Blood	Detected and Quantified	0.28				uM	Adult (>18 years old)	Both	Normal	HMDB	21389177
Human Blood	Detected and Quantified	0.307				uM	Adolescent (13-18 years old)	Male	Normal	HMDB	19602831
Human Blood	Detected and Quantified	0.31				uM	Adult (>18 years old)	Both	Normal	HMDB	21389177
Human Blood	Detected and Quantified	0.33				uM	Adult (>18 years old)	Male	Normal	HMDB	18279554
Human Blood	Detected and Quantified	0.33				uM	Adult (>18 years old)	Both	Normal	HMDB	21389177
Human Blood	Detected and Quantified	0.333				uM	Adolescent (13-18 years old)	Female	Normal	HMDB	19602831
Human Blood	Detected and Quantified	0.36				uM	Adult (>18 years old)	Male	Normal	HMDB	16160701
Human Blood	Detected and Quantified	0.374				uM	Children (1-13 years old)	Female	Normal	HMDB	19602831
Human Blood	Detected and Quantified	0.414				uM	Adult (>18 years old)	Both	Normal	HMDB	21272408
Human Blood	Detected and Quantified	0.434				uM	Children (1-13 years old)	Male	Normal	HMDB	19602831
Human Blood	Detected and Quantified	0.44				uM	Adult (>18 years old)	Female	Normal	HMDB	18279554
Human Blood	Detected and Quantified	0.48				uM	Adult (>18 years old)	Male	Normal	HMDB	19371448
Human Blood	Detected and Quantified	0.501				uM	Adult (>18 years old)	Both	Normal	HMDB	21272408
Human Blood	Detected and Quantified	0.528				uM	Adult (>18 years old)	Both	Normal	HMDB	19022967
Human Blood	Detected and Quantified	0.536				uM	Adult (>18 years old)	Female	Normal	HMDB	20332276
Human Blood	Detected and Quantified	0.54				uM	Adult (>18 years old)	Female	Normal	HMDB	16160701
Human Blood	Detected and Quantified	0.62				uM	Adult (>18 years old)	Male	Normal	HMDB	18053294
Human Blood	Detected and Quantified	0.71				uM	Adult (>18 years old)	Female	Normal	HMDB	19371448
Human Blood	Detected and Quantified	0.72				uM	Adult (>18 years old)	Female	Normal	HMDB	18053294
Human Blood	Detected and Quantified	0.748				uM	Adult (>18 years old)	Female	Normal	HMDB	10573560
Human Blood	Detected and Quantified	0.83				uM	Adult (>18 years old)	Both	Normal	HMDB	9174475
Human Blood	Detected and Quantified	0.84				uM	Adult (>18 years old)	Both	Normal	HMDB	9174475
Human Blood	Detected and Quantified	0.844				uM	Adult (>18 years old)	Female	Normal	HMDB	10573560
Human Blood	Detected and Quantified	0.85				uM	Adult (>18 years old)	Both	Normal	HMDB	9174475
Human Blood	Detected and Quantified	0.89				uM	Adult (>18 years old)	Both	Normal	HMDB	9174475
Human Blood	Detected and Quantified	0.943				uM	Adult (>18 years old)	Female	Normal	HMDB	10573560
Human Blood	Detected and Quantified	1.071				uM	Adult (>18 years old)	Female	Normal	HMDB	10573560
Human Blood	Detected and Quantified	1.391				uM	Adult (>18 years old)	Female	Normal	HMDB	10573560
Human Blood	Detected and Quantified	1.4				uM	Adult (>18 years old)	Female	Normal	HMDB	10573560
Human Blood	Detected and Quantified			0.03	2.70	uM	Adult (>18 years old)	Both	Normal	HMDB	15483635
Human Blood	Detected and Quantified	0.164	0.120			uM	Adult (>18 years old)	Both	Normal	HMDB	16465196
Human Blood	Detected and Quantified	0.196	0.230			uM	Adult (>18 years old)	Male	Normal	HMDB	17408529
Human Blood	Detected and Quantified	0.198	0.150			uM	Adult (>18 years old)	Both	Normal	HMDB	16465196
Human Blood	Detected and Quantified	0.209	0.184			uM	Adult (>18 years old)	Male	Normal	HMDB	20061366
Human Blood	Detected and Quantified	0.213	0.190			uM	Adult (>18 years old)	Both	Normal	HMDB	16755268
Human Blood	Detected and Quantified	0.230	0.120			uM	Adult (>18 years old)	Male	Normal	HMDB	8922299
Human Blood	Detected and Quantified	0.240	0.152			uM	Adult (>18 years old)	Male	Normal	HMDB	15054421
Human Blood	Detected and Quantified	0.244	0.207			uM	Adult (>18 years old)	Male	Normal	HMDB	20061366
Human Blood	Detected and Quantified	0.251	0.212			uM	Adult (>18 years old)	Male	Normal	HMDB	11744516
Human Blood	Detected and Quantified	0.257	0.235			uM	Adult (>18 years old)	Male	Normal	HMDB	20061366
Human Blood	Detected and Quantified	0.260	0.120			uM	Adult (>18 years old)	Female	Normal	HMDB	8922299
Human Blood	Detected and Quantified	0.283	0.143			uM	Adult (>18 years old)	Male	Normal	HMDB	9126539
Human Blood	Detected and Quantified	0.292	0.218			uM	Adult (>18 years old)	Both	Normal	HMDB	8000300
Human Blood	Detected and Quantified	0.302	0.184			uM	Adult (>18 years old)	Female	Normal	HMDB	15054421
Human Blood	Detected and Quantified	0.304	0.340			uM	Adult (>18 years old)	Female	Normal	HMDB	17408529
Human Blood	Detected and Quantified	0.330	0.230			uM	Adult (>18 years old)	Male	Normal	HMDB	10024624
Human Blood	Detected and Quantified	0.357	0.285			uM	Adult (>18 years old)	Male	Normal	HMDB	9094932
Human Blood	Detected and Quantified	0.370	0.290			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.373	0.319			uM	Adult (>18 years old)	Female	Normal	HMDB	18813024
Human Blood	Detected and Quantified	0.391	0.215			uM	Adult (>18 years old)	Female	Normal	HMDB	8785214
Human Blood	Detected and Quantified	0.393	0.530			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	17408529
Human Blood	Detected and Quantified	0.397	0.384			uM	Adult (>18 years old)	Female	Normal	HMDB	20061366
Human Blood	Detected and Quantified	0.400	0.210			uM	Adult (>18 years old)	Female	Normal	HMDB	15051849
Human Blood	Detected and Quantified	0.400	0.340			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.406	0.345			uM	Adult (>18 years old)	Female	Normal	HMDB	18813024
Human Blood	Detected and Quantified	0.410	0.270			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.410	0.340			uM	Adult (>18 years old)	Male	Normal	HMDB	8922299
Human Blood	Detected and Quantified	0.42		0.19	0.72	uM	Adult (>18 years old)	Female	Normal	HMDB	19235557
Human Blood	Detected and Quantified	0.420	0.330			uM	Adult (>18 years old)	Both	Normal	HMDB	15051849
Human Blood	Detected and Quantified	0.420	0.340			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.421	0.253			uM	Adult (>18 years old)	Both	Normal	HMDB	9126539
Human Blood	Detected and Quantified	0.430	0.360			uM	Adult (>18 years old)	Both	Normal	HMDB	8922299
Human Blood	Detected and Quantified	0.440	0.251			uM	Adult (>18 years old)	Female	Normal	HMDB	8785214
Human Blood	Detected and Quantified	0.440	0.471			uM	Adult (>18 years old)	Both	Normal	HMDB	11117617
Human Blood	Detected and Quantified	0.449	0.230			uM	Adult (>18 years old)	Male	Normal	HMDB	15946415
Human Blood	Detected and Quantified	0.450	0.250			uM	Adult (>18 years old)	Both	Normal	HMDB	15051849
Human Blood	Detected and Quantified	0.450	0.290			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.451	0.292			uM	Adult (>18 years old)	Both	Normal	HMDB	9126539
Human Blood	Detected and Quantified	0.460	0.220			uM	Adult (>18 years old)	Both	Normal	HMDB	15051849
Human Blood	Detected and Quantified	0.460	0.290			uM	Adult (>18 years old)	Male	Normal	HMDB	1512628
Human Blood	Detected and Quantified	0.460	0.304			uM	Adult (>18 years old)	Both	Normal	HMDB	9126539
Human Blood	Detected and Quantified	0.470	0.330			uM	Adolescent (13-18 years old)	Male	Normal	HMDB	12368412
Human Blood	Detected and Quantified	0.471	0.309			uM	Adult (>18 years old)	Female	Normal	HMDB	10427874
Human Blood	Detected and Quantified	0.480	0.250			uM	Adult (>18 years old)	Both	Normal	HMDB	15051849
Human Blood	Detected and Quantified	0.484	0.407			uM	Adult (>18 years old)	Male	Normal	HMDB	11522560
Human Blood	Detected and Quantified	0.490	0.380			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.510	0.340			uM	Adult (>18 years old)	Female	Normal	HMDB	10024624
Human Blood	Detected and Quantified	0.510	0.380			uM	Adult (>18 years old)	Male	Normal	HMDB	15051849
Human Blood	Detected and Quantified	0.520	0.480			uM	Adult (>18 years old)	Male	Normal	HMDB	15051849
Human Blood	Detected and Quantified	0.530	0.350			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.540	0.340			uM	Adult (>18 years old)	Both	Normal	HMDB	17378949
Human Blood	Detected and Quantified	0.542	0.270			uM	Adult (>18 years old)	Female	Normal	HMDB	8785214
Human Blood	Detected and Quantified	0.56		0.23	3.92	uM	Adolescent (13-18 years old)	Both	Normal	HMDB	7657478
Human Blood	Detected and Quantified	0.560	0.440			uM	Adult (>18 years old)	Female	Normal	HMDB	8922299
Human Blood	Detected and Quantified	0.580	0.370			uM	Adult (>18 years old)	Female	Normal	HMDB	1512628
Human Blood	Detected and Quantified	0.580	0.480			uM	Adult (>18 years old)	Female	Normal	HMDB	15105183
Human Blood	Detected and Quantified	0.581	0.311			uM	Adult (>18 years old)	Female	Normal	HMDB	9126539
Human Blood	Detected and Quantified	0.590	0.440			uM	Children (1 - 13 years old)	Not Specified	Normal	HMDB	18997681
Human Blood	Detected and Quantified	0.600	0.500			uM	Adolescent (13-18 years old)	Female	Normal	HMDB	12368412
Human Blood	Detected and Quantified	0.620	0.590			uM	Adult (>18 years old)	Both	Normal	HMDB	15483635
Human Blood	Detected and Quantified	0.640	0.440			uM	Adult (>18 years old)	Female	Normal	HMDB	15105183
Human Blood	Detected and Quantified	0.653	0.355			uM	Adult (>18 years old)	Female	Normal	HMDB	8785214
Human Blood	Detected and Quantified	0.685	0.404			uM	Adult (>18 years old)	Female	Normal	HMDB	8785214
Human Blood	Detected and Quantified	0.728	0.358			uM	Adult (>18 years old)	Both	Normal	HMDB	7547847
Human Blood	Detected and Quantified	0.821	0.725			uM	Adult (>18 years old)	Female	Normal	HMDB	11522560
Human Blood	Detected and Quantified	0.936	0.0300			uM	Adult (>18 years old)	Female	Normal	HMDB	18300693
Human Blood	Detected and Quantified	1.0		0.32	1.83	uM	Adult (>18 years old)	Not Specified	Normal	HMDB	15531679
Human Blood	Detected and Quantified	1.01	0.08			uM	Adult (>18 years old)	Male	Normal	HMDB	12772433
Human Blood	Detected and Quantified	1.18	0.06			uM	Adult (>18 years old)	Both	Normal	HMDB	12772433
Human Blood	Detected and Quantified	1061.674	689.157			uM	Adult (>18 years old)	Female	Normal	HMDB	21346713
Human Blood	Detected and Quantified	340	190			uM	Adult (>18 years old)	Female	Normal	HMDB	8030600
Human Blood	Detected and Quantified	350	150			uM	Adult (>18 years old)	Male	Normal	HMDB	8379507
Human Blood	Detected and Quantified	459.500	290.191			uM	Adult (>18 years old)	Male	Normal	HMDB	9568782
Human Blood	Detected and Quantified	574.980	375.125			uM	Adult (>18 years old)	Female	Normal	HMDB	9568782
Human Blood	Detected and Quantified	580	300			uM	Adult (>18 years old)	Male	Normal	HMDB	8379507
Human Blood	Detected and Quantified	596.0275	447.0206			uM	Adult (>18 years old)	Male	Normal	HMDB	21346713
Human Blood	Detected and Quantified	0.82	0.58			uM	Children (1-13 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	1.59	0.53			uM	Adult (>18 years old)	Male	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	1.75	0.64			uM	Adult (>18 years old)	Female	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Adipose tissue	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Adrenal gland	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Epidermis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Erythrocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Platelet	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Spleen	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Breast milk	Detected but not Quantified						Adult (>18 years old)	Female	Normal	HMDB	9164160
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0000561

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

References

Synthesis Reference

Not Available

General References

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. doi: 10.1016/0003-9861(92)90153-n. [PubMed:1550343 ]
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. doi: 10.1093/jn/122.2.262. [PubMed:1732467 ]
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. doi: 10.1111/1523-1747.ep12500033. [PubMed:7097042 ]
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. doi: 10.1159/000244315. [PubMed:8724650 ]
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. doi: 10.1046/j.1525-1373.2000.22323.x. [PubMed:10654620 ]
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. doi: 10.1093/ajcn/71.3.795. [PubMed:10702175 ]
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. doi: 10.1093/jn/130.3.534. [PubMed:10702581 ]
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. doi: 10.1034/j.1399-6576.2000.440304.x. [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 ]
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 ]
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. doi: 10.1093/ajcn/76.1.172. [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. doi: 10.1159/000064542. [PubMed:12239432 ]
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. doi: 10.1093/jn/133.1.98. [PubMed:12514275 ]
Lakshman MR: Alpha and omega of carotenoid cleavage. J Nutr. 2004 Jan;134(1):241S-245S. doi: 10.1093/jn/134.1.241S. [PubMed:14704327 ]
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. doi: 10.1158/1055-9965.epi-03-0012. [PubMed:14973107 ]
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. doi: 10.1093/ajcn/80.5.1270. [PubMed:15531675 ]
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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. doi: 10.1093/jnci/djj050. [PubMed:16478743 ]
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Showing metabocard for beta-Carotene (MMDBc0000528)

MOL for #<Metabolite:0x00007f5abdb7e2f0>

3D MOL for #<Metabolite:0x00007f5abdb7e2f0>

3D SDF for #<Metabolite:0x00007f5abdb7e2f0>

3D-SDF for #<Metabolite:0x00007f5abdb7e2f0>

PDB for #<Metabolite:0x00007f5abdb7e2f0>

3D PDB for #<Metabolite:0x00007f5abdb7e2f0>

SMILES for #<Metabolite:0x00007f5abdb7e2f0>

INCHI for #<Metabolite:0x00007f5abdb7e2f0>

Structure for #<Metabolite:0x00007f5abdb7e2f0>

3D Structure for #<Metabolite:0x00007f5abdb7e2f0>