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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-08 16:54:04 UTC

Update Date

2022-03-07 03:18:07 UTC

HMDB ID

HMDB0112265

Secondary Accession Numbers

None

Metabolite Identification

Common Name

13-cis-beta-Carotene

Description

13-cis-beta-Carotene is a cyclic carotene having the structure of β-carotene but with a cis double bond at the 13,14-position. It is found in human serum and breast milk (PMID: 9164160 ). Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important. (PMID: 1416048 , 15003396 )

Structure

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


  Mrv1652307301919572D          

 40 41  0  0  0  0            999 V2000
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33  3  1  0  0  0  0
 33 21  2  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  2  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 37 35  2  0  0  0  0
 38 28  1  0  0  0  0
 38 36  2  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
M  END

HMDB0112265
     RDKit          3D
13-cis-beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   11.4715   -0.5131   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6109   -0.5529   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -0.4079    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852   -0.2177   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499   -0.1774    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    0.0760   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195    0.6078   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.0072   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.2651   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    0.2550   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.5751   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    0.9259   -4.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    0.6027   -2.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    0.3143   -1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.4237   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3031    0.8634   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.2489   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1005   -2.4668    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5047   -1.1706    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6518   -0.4252    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9106   -2.0063    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0600   -0.0458    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7861    1.3942    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5812    1.8777    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6649    0.8105    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075    1.4133    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1256    0.4060   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -0.1832    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023   -0.8429    2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3989    1.3543    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830   -0.3338    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069    0.1291    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -0.7774    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4531   -0.7173   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160    0.4660   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228   -1.2454   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3624   -0.2631    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.4324   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.0161   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.5619   -3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2110   -1.6169    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2404   -1.0803    3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8531   -0.1551    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681    1.6970    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    1.5040    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6455    1.8569    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -1.3778    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2094    0.3192    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618    0.0816    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.1465    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9979   -1.8361    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291   -0.5782   -0.4695 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
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  6  8  2  0
  8  9  1  0
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 40  2  1  0
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 40 96  1  0
M  END


  Mrv1652307301919572D          

 40 41  0  0  0  0            999 V2000
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3322    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  2  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  2  1  0  0  0  0
 32 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33  3  1  0  0  0  0
 33 21  2  0  0  0  0
 33 25  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  2  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36  6  1  0  0  0  0
 36 24  1  0  0  0  0
 37 27  1  0  0  0  0
 37 35  2  0  0  0  0
 38 28  1  0  0  0  0
 38 36  2  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 29  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112265

> <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-MZMZTKINSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.48544221092571

> <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,7Z,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

> <JCHEM_LOGP>
11.124081100000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
191.6118

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
β,β-carotene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0112265
     RDKit          3D
13-cis-beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   11.4715   -0.5131   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6109   -0.5529   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -0.4079    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852   -0.2177   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499   -0.1774    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    0.0760   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195    0.6078   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.0072   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.2651   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    0.2550   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.5751   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    0.9259   -4.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    0.6027   -2.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3516    0.2489   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -0.6497    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -0.5465    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -1.3948    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -2.4668    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808   -1.2548    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047   -1.1706    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9106   -2.0063    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0600   -0.0458    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7861    1.3942    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6599   -0.1832    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4531   -0.7173   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8698   -0.3211    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3607    1.2745   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -0.2631    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.4324   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.0161   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.5619   -3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.5408   -4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.0014   -4.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2138   -2.7350    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1010   -1.9858    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7955   -2.9231    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040   -2.1055    2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9577   -0.3735    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2710   -0.0551    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7279    1.9411    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5967    1.4173    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9257    2.5741    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3987    2.5305    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2404   -1.0803    3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551   -1.8024    2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -0.1551    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6455    1.8569    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -1.3778    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0618    0.0816    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9979   -1.8361    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291   -0.5782   -0.4695 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
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 31 32  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
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 40  2  1  0
 32 26  1  0
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 15 57  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                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.012  15.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.992  15.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.820   1.273   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.810   2.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13   19   21                                                       
CONECT   14   20   22                                                       
CONECT   15   23   29                                                       
CONECT   16   24   30                                                       
CONECT   17   11   31                                                       
CONECT   18   12   32                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   13   33                                                       
CONECT   22   14   34                                                       
CONECT   23   15   35                                                       
CONECT   24   16   36                                                       
CONECT   25   27   33                                                       
CONECT   26   28   34                                                       
CONECT   27   25   37                                                       
CONECT   28   26   38                                                       
CONECT   29   15   39                                                       
CONECT   30   16   40                                                       
CONECT   31    1   17   19                                                  
CONECT   32    2   18   20                                                  
CONECT   33    3   21   25                                                  
CONECT   34    4   22   26                                                  
CONECT   35    5   23   37                                                  
CONECT   36    6   24   38                                                  
CONECT   37   27   35   39                                                  
CONECT   38   28   36   40                                                  
CONECT   39    7    8   29   37                                             
CONECT   40    9   10   30   38                                             
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0112265
HETATM    1  C1  UNL     1      11.472  -0.513  -1.787  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.611  -0.553  -0.279  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.531  -0.408   0.521  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.285  -0.218  -0.182  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.050  -0.177   0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.009   0.076  -0.735  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.419   0.608  -2.090  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.715   0.007  -0.499  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.753   0.265  -1.531  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.441   0.255  -1.517  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.779   0.575  -2.759  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.531   0.926  -4.020  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.492   0.603  -2.868  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.575   0.314  -1.793  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.726   0.424  -2.021  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.852   0.222  -1.245  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.998   0.206  -0.981  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.303   0.863  -2.737  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.352   0.249  -0.731  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.885  -0.650   0.142  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.285  -0.546   0.343  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.920  -1.395   1.134  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.100  -2.467   1.804  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.281  -1.255   1.280  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.505  -1.171   1.443  1.00  0.00           C  
HETATM   26  C26 UNL     1     -10.652  -0.425   1.128  1.00  0.00           C  
HETATM   27  C27 UNL     1     -11.864  -0.818   1.619  1.00  0.00           C  
HETATM   28  C28 UNL     1     -11.911  -2.006   2.460  1.00  0.00           C  
HETATM   29  C29 UNL     1     -13.060  -0.046   1.249  1.00  0.00           C  
HETATM   30  C30 UNL     1     -12.786   1.394   1.600  1.00  0.00           C  
HETATM   31  C31 UNL     1     -11.581   1.878   0.888  1.00  0.00           C  
HETATM   32  C32 UNL     1     -10.665   0.810   0.318  1.00  0.00           C  
HETATM   33  C33 UNL     1      -9.307   1.413   0.146  1.00  0.00           C  
HETATM   34  C34 UNL     1     -11.126   0.406  -1.088  1.00  0.00           C  
HETATM   35  C35 UNL     1      10.660  -0.183   1.960  1.00  0.00           C  
HETATM   36  C36 UNL     1       9.702  -0.843   2.854  1.00  0.00           C  
HETATM   37  C37 UNL     1      10.399   1.354   2.188  1.00  0.00           C  
HETATM   38  C38 UNL     1      12.083  -0.334   2.492  1.00  0.00           C  
HETATM   39  C39 UNL     1      13.107   0.129   1.475  1.00  0.00           C  
HETATM   40  C40 UNL     1      12.942  -0.777   0.277  1.00  0.00           C  
HETATM   41  H1  UNL     1      12.453  -0.717  -2.258  1.00  0.00           H  
HETATM   42  H2  UNL     1      11.116   0.466  -2.089  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.723  -1.245  -2.124  1.00  0.00           H  
HETATM   44  H4  UNL     1       9.376  -0.111  -1.289  1.00  0.00           H  
HETATM   45  H5  UNL     1       7.870  -0.321   1.311  1.00  0.00           H  
HETATM   46  H6  UNL     1       6.690   1.219  -2.610  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.794  -0.214  -2.686  1.00  0.00           H  
HETATM   48  H8  UNL     1       8.361   1.275  -1.965  1.00  0.00           H  
HETATM   49  H9  UNL     1       5.362  -0.263   0.511  1.00  0.00           H  
HETATM   50  H10 UNL     1       5.173   0.432  -2.529  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.984   0.016  -0.589  1.00  0.00           H  
HETATM   52  H12 UNL     1       4.401   1.562  -3.789  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.850   1.541  -4.670  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.858  -0.001  -4.531  1.00  0.00           H  
HETATM   55  H15 UNL     1       1.055   0.863  -3.855  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.872  -0.003  -0.829  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.910   0.781  -3.083  1.00  0.00           H  
HETATM   58  H18 UNL     1      -1.368  -0.193  -0.091  1.00  0.00           H  
HETATM   59  H19 UNL     1      -2.726   0.096  -3.192  1.00  0.00           H  
HETATM   60  H20 UNL     1      -2.902   1.809  -2.479  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.330   0.645  -2.717  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.026   0.976  -1.154  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.187  -1.329   0.589  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.845   0.230  -0.166  1.00  0.00           H  
HETATM   65  H25 UNL     1      -6.721  -3.396   1.892  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.825  -2.162   2.856  1.00  0.00           H  
HETATM   67  H27 UNL     1      -5.214  -2.735   1.254  1.00  0.00           H  
HETATM   68  H28 UNL     1      -8.211  -1.617   2.660  1.00  0.00           H  
HETATM   69  H29 UNL     1      -9.789  -2.245   1.823  1.00  0.00           H  
HETATM   70  H30 UNL     1     -11.101  -1.986   3.251  1.00  0.00           H  
HETATM   71  H31 UNL     1     -11.796  -2.923   1.860  1.00  0.00           H  
HETATM   72  H32 UNL     1     -12.904  -2.106   2.978  1.00  0.00           H  
HETATM   73  H33 UNL     1     -13.958  -0.374   1.823  1.00  0.00           H  
HETATM   74  H34 UNL     1     -13.271  -0.055   0.147  1.00  0.00           H  
HETATM   75  H35 UNL     1     -13.728   1.941   1.336  1.00  0.00           H  
HETATM   76  H36 UNL     1     -12.597   1.417   2.703  1.00  0.00           H  
HETATM   77  H37 UNL     1     -11.927   2.536   0.030  1.00  0.00           H  
HETATM   78  H38 UNL     1     -10.926   2.574   1.483  1.00  0.00           H  
HETATM   79  H39 UNL     1      -9.399   2.531   0.070  1.00  0.00           H  
HETATM   80  H40 UNL     1      -8.622   1.100   0.982  1.00  0.00           H  
HETATM   81  H41 UNL     1      -8.898   1.090  -0.831  1.00  0.00           H  
HETATM   82  H42 UNL     1     -11.405  -0.693  -1.112  1.00  0.00           H  
HETATM   83  H43 UNL     1     -10.293   0.538  -1.840  1.00  0.00           H  
HETATM   84  H44 UNL     1     -11.922   1.081  -1.429  1.00  0.00           H  
HETATM   85  H45 UNL     1      10.240  -1.080   3.847  1.00  0.00           H  
HETATM   86  H46 UNL     1       9.255  -1.802   2.574  1.00  0.00           H  
HETATM   87  H47 UNL     1       8.853  -0.155   3.202  1.00  0.00           H  
HETATM   88  H48 UNL     1      11.068   1.697   2.987  1.00  0.00           H  
HETATM   89  H49 UNL     1       9.367   1.504   2.470  1.00  0.00           H  
HETATM   90  H50 UNL     1      10.646   1.857   1.229  1.00  0.00           H  
HETATM   91  H51 UNL     1      12.248  -1.378   2.793  1.00  0.00           H  
HETATM   92  H52 UNL     1      12.209   0.319   3.372  1.00  0.00           H  
HETATM   93  H53 UNL     1      14.062   0.082   1.954  1.00  0.00           H  
HETATM   94  H54 UNL     1      12.791   1.146   1.089  1.00  0.00           H  
HETATM   95  H55 UNL     1      12.998  -1.836   0.701  1.00  0.00           H  
HETATM   96  H56 UNL     1      13.729  -0.578  -0.469  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

HMDB0112265
     RDKit          3D
13-cis-beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
   11.4715   -0.5131   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6109   -0.5529   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306   -0.4079    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852   -0.2177   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499   -0.1774    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0093    0.0760   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195    0.6078   -2.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.0072   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.2651   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    0.2550   -1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.5751   -2.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    0.9259   -4.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    0.6027   -2.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    0.3143   -1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259    0.4237   -2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.2218   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.2058   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    0.8634   -2.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.2489   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -0.6497    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2853   -0.5465    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9198   -1.3948    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1005   -2.4668    1.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808   -1.2548    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047   -1.1706    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6518   -0.4252    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8638   -0.8181    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9106   -2.0063    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0600   -0.0458    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7861    1.3942    1.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5812    1.8777    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6649    0.8105    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075    1.4133    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1256    0.4060   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6599   -0.1832    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023   -0.8429    2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3989    1.3543    2.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830   -0.3338    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069    0.1291    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -0.7774    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4531   -0.7173   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160    0.4660   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228   -1.2454   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759   -0.1107   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698   -0.3211    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905    1.2188   -2.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -0.2141   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    1.2745   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -0.2631    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.4324   -2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.0161   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    1.5619   -3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.5408   -4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581   -0.0014   -4.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8723   -0.0028   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8448    0.2298   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7210   -3.3960    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8251   -2.1615    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -2.7350    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2110   -1.6169    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7890   -2.2446    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1010   -1.9858    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7955   -2.9231    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040   -2.1055    2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9577   -0.3735    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2710   -0.0551    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7279    1.9411    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5967    1.4173    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9270    2.5363    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9257    2.5741    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3987    2.5305    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222    1.0997    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977    1.0904   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4047   -0.6932   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2934    0.5382   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9219    1.0815   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -1.0803    3.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551   -1.8024    2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -0.1551    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0681    1.6970    2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    1.5040    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6455    1.8569    1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -1.3778    2.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2094    0.3192    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0618    0.0816    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.1465    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9979   -1.8361    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291   -0.5782   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 40 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
13-cis-b-Carotene	Generator
13-cis-Β-carotene	Generator
13-cis-beta-carotene	SMPDB
(13Z)-b-Carotene	Generator
(13Z)-Β-carotene	Generator

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.888

Monoisotopic Molecular Weight

536.438201803

IUPAC Name

1,3,3-trimethyl-2-[(1E,3E,5E,7Z,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,β-carotene

CAS Registry Number

6811-73-0

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-MZMZTKINSA-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

Not Available

Ontology

Not Available

Breast Milk (PMID: 9164160)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 9164160)

Soy bean (FooDB: FOOD00085)

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)
Loquat (FooDB: FOOD00076)
Mango (FooDB: FOOD00106)
Papaya (FooDB: FOOD00041)

Citrus

Sweet orange (FooDB: FOOD00057)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Garden tomato (var.) (FooDB: FOOD00173)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	11.12	ChemAxon
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	71.49 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]+	241.636	31661259
DarkChem	[M-H]-	240.138	31661259
DeepCCS	[M+H]+	253.473	30932474
DeepCCS	[M-H]-	251.642	30932474
DeepCCS	[M-2H]-	284.882	30932474
DeepCCS	[M+Na]+	259.079	30932474
AllCCS	[M+H]+	251.7	32859911
AllCCS	[M+H-H2O]+	249.9	32859911
AllCCS	[M+NH4]+	253.3	32859911
AllCCS	[M+Na]+	253.8	32859911
AllCCS	[M-H]-	225.0	32859911
AllCCS	[M+Na-2H]-	228.1	32859911
AllCCS	[M+HCOO]-	231.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-cis-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
13-cis-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
13-cis-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 - 13-cis-beta-Carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3211290000-f968c686d39ae0f0fc50	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 10V, Positive-QTOF	splash10-000i-0534290000-556febfe6f0feaffd959	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 20V, Positive-QTOF	splash10-0012-0967200000-81bf905ffd7943cfc997	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 40V, Positive-QTOF	splash10-000j-3869300000-bce59dcd4ea231326003	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 10V, Negative-QTOF	splash10-000i-0000090000-300e8e4a326ba007573b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 20V, Negative-QTOF	splash10-000i-0000090000-3ea2a05dae2343b7708f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 40V, Negative-QTOF	splash10-014r-0968170000-f18c08aac9d12ac133d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 10V, Positive-QTOF	splash10-000j-0277960000-5b1eef16ffbc2ccd4b1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 20V, Positive-QTOF	splash10-0081-0449400000-e362d306c4b151321fb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-beta-Carotene 40V, Positive-QTOF	splash10-0iki-0149200000-5b858e5700ff1d750a4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-cis-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 - 13-cis-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 - 13-cis-beta-Carotene 40V, Negative-QTOF	splash10-0apj-0229000000-23e454829ef21fbedf66	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019124

KNApSAcK ID

Not Available

Chemspider ID

8432151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10256668

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Khachik F, Beecher GR, Goli MB, Lusby WR, Smith JC Jr: Separation and identification of carotenoids and their oxidation products in the extracts of human plasma. Anal Chem. 1992 Sep 15;64(18):2111-22. [PubMed:1416048 ]
Fraser PD, Bramley PM: The biosynthesis and nutritional uses of carotenoids. Prog Lipid Res. 2004 May;43(3):228-65. [PubMed:15003396 ]
Khachik F, Spangler CJ, Smith JC Jr, Canfield LM, Steck A, Pfander H: Identification, quantification, and relative concentrations of carotenoids and their metabolites in human milk and serum. Anal Chem. 1997 May 15;69(10):1873-81. [PubMed:9164160 ]

Showing metabocard for 13-cis-beta-Carotene (HMDB0112265)

MOL for HMDB0112265 (13-cis-beta-Carotene)

3D MOL for HMDB0112265 (13-cis-beta-Carotene)

3D SDF for HMDB0112265 (13-cis-beta-Carotene)

3D-SDF for HMDB0112265 (13-cis-beta-Carotene)

PDB for HMDB0112265 (13-cis-beta-Carotene)

3D PDB for HMDB0112265 (13-cis-beta-Carotene)

SMILES for HMDB0112265 (13-cis-beta-Carotene)

INCHI for HMDB0112265 (13-cis-beta-Carotene)

Structure for HMDB0112265 (13-cis-beta-Carotene)

3D Structure for HMDB0112265 (13-cis-beta-Carotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra