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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-08 16:53:52 UTC

Update Date

2020-03-12 17:29:07 UTC

HMDB ID

HMDB0112264

Secondary Accession Numbers

HMDB0002935
HMDB02935

Metabolite Identification

Common Name

9-cis-beta-Carotene

Description

9-cis-beta-Carotene is a cyclic carotene having the structure of beta-carotene but with a cis double bond at the 9,10-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 synthesize 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


  Mrv1652309042000412D          

 40 41  0  0  0  0            999 V2000
 9995.3714 9999.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0856 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.799810000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5140 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228110000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9444 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.658610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3736 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.087410000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8011 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.514910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2287 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.944510000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6583 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.372110000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0858 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.0332 9999.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.085810001.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6583 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8011 9998.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228110001.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9433 9999.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.435710001.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.150210000.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.150210001.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.515410001.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.800910000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.5154 9999.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.229910000.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.229910001.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.730310000.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8226 9999.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0488 9999.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.817710001.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3282 9998.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 23  1  0  0  0  0
 16 32  1  0  0  0  0
 33 17  1  0  0  0  0
 33 18  1  0  0  0  0
 31 19  1  0  0  0  0
  1 36  1  0  0  0  0
 23 36  2  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 29 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

HMDB0112264
     RDKit          3D
9-cis-beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
  -12.5304   -1.8936   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7380   -1.3138    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4338   -1.0952    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5866   -1.3371   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0520   -1.7234   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8954   -2.2947   -3.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -1.5782   -2.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -1.0446   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -0.8979   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -0.4681   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.0707   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.4745   -2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.0224   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    0.0024   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7040    0.7439   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5077   -2.4154    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8029    0.4959    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8131    1.0885    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5094   -0.6350    1.4332 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  2  1  0
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 40 96  1  0
M  END


  Mrv1652309042000412D          

 40 41  0  0  0  0            999 V2000
 9995.3714 9999.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0856 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.799810000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5140 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228110000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9444 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.658610000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3736 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.087410000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8011 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.514910000.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9994.730310000.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.817710001.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0112264

> <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-BVZAMQQESA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.888

> <EXACT_MASS>
536.438201803

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.68402582788968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(1E,3Z,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>
191.61180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-[(1E,3Z,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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0112264
     RDKit          3D
9-cis-beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
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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    8658.0278666.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8659.3608666.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8660.6938667.024   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.0268666.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.3598667.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8664.6968666.253   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.0298667.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8667.3648666.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8668.6968667.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.0298666.253   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8671.3618667.024   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8672.6948666.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.0308667.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8675.3628666.253   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8676.6958667.024   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.0278666.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8681.6628665.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8679.7108665.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8678.0278669.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8675.3628664.714   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8670.0298664.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8663.3598668.565   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8655.3618666.325   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8652.5478669.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8651.2138668.561   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8651.2138667.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8652.5478666.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8653.8808667.021   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8653.8808668.561   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8680.6958669.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8679.3628668.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8679.3628667.024   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8680.6958666.254   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8682.0298667.024   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8682.0298668.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8656.8308667.201   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8651.4028665.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8653.6918665.221   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8655.1268669.466   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8657.9468664.693   0.000  0.00  0.00           C+0
CONECT    1    2   36   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   32                                                       
CONECT   17   33                                                            
CONECT   18   33                                                            
CONECT   19   31                                                            
CONECT   20   14                                                            
CONECT   21   10                                                            
CONECT   22    5                                                            
CONECT   23   28   36                                                       
CONECT   24   25   29                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37   38                                             
CONECT   28   27   29   23                                                  
CONECT   29   24   28   39                                                  
CONECT   30   31   35                                                       
CONECT   31   30   32   19                                                  
CONECT   32   31   33   16                                                  
CONECT   33   32   34   17   18                                             
CONECT   34   33   35                                                       
CONECT   35   30   34                                                       
CONECT   36    1   23                                                       
CONECT   37   27                                                            
CONECT   38   27                                                            
CONECT   39   29                                                            
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0112264
HETATM    1  C1  UNL     1     -12.530  -1.894  -0.662  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.738  -1.314   0.447  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.434  -1.095   0.338  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.871  -1.484  -0.994  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.587  -1.337  -1.286  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.052  -1.723  -2.600  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.895  -2.295  -3.653  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.773  -1.578  -2.865  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.823  -1.045  -1.920  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.552  -0.898  -2.153  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.393  -0.468  -1.574  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.381   0.071  -0.160  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.186  -0.475  -2.138  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.051   0.022  -1.380  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.188   0.002  -1.904  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.315   0.486  -1.185  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.577   0.512  -1.527  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.835  -0.039  -2.913  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.704   0.744  -0.655  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.964   0.875  -0.990  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.079   1.073  -0.113  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.309   1.284  -0.517  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.673   1.372  -1.928  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.401   1.119   0.518  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.665   1.431   0.061  1.00  0.00           C  
HETATM   26  C26 UNL     1      10.744   1.218   1.116  1.00  0.00           C  
HETATM   27  C27 UNL     1      11.951   1.617   0.651  1.00  0.00           C  
HETATM   28  C28 UNL     1      12.109   2.171  -0.713  1.00  0.00           C  
HETATM   29  C29 UNL     1      13.133   1.542   1.509  1.00  0.00           C  
HETATM   30  C30 UNL     1      12.834   1.177   2.920  1.00  0.00           C  
HETATM   31  C31 UNL     1      11.798   0.134   3.061  1.00  0.00           C  
HETATM   32  C32 UNL     1      10.477   0.549   2.357  1.00  0.00           C  
HETATM   33  C33 UNL     1       9.676   1.401   3.297  1.00  0.00           C  
HETATM   34  C34 UNL     1       9.812  -0.810   2.077  1.00  0.00           C  
HETATM   35  C35 UNL     1      -9.567  -0.512   1.371  1.00  0.00           C  
HETATM   36  C36 UNL     1      -8.443  -1.457   1.753  1.00  0.00           C  
HETATM   37  C37 UNL     1      -8.937   0.808   0.913  1.00  0.00           C  
HETATM   38  C38 UNL     1     -10.365  -0.236   2.627  1.00  0.00           C  
HETATM   39  C39 UNL     1     -11.782   0.203   2.334  1.00  0.00           C  
HETATM   40  C40 UNL     1     -12.485  -0.965   1.711  1.00  0.00           C  
HETATM   41  H1  UNL     1     -12.619  -1.228  -1.538  1.00  0.00           H  
HETATM   42  H2  UNL     1     -12.092  -2.882  -0.954  1.00  0.00           H  
HETATM   43  H3  UNL     1     -13.561  -2.122  -0.322  1.00  0.00           H  
HETATM   44  H4  UNL     1     -10.517  -1.895  -1.742  1.00  0.00           H  
HETATM   45  H5  UNL     1      -7.951  -0.930  -0.557  1.00  0.00           H  
HETATM   46  H6  UNL     1      -8.487  -2.150  -4.666  1.00  0.00           H  
HETATM   47  H7  UNL     1      -9.873  -1.782  -3.633  1.00  0.00           H  
HETATM   48  H8  UNL     1      -9.115  -3.380  -3.451  1.00  0.00           H  
HETATM   49  H9  UNL     1      -6.395  -1.866  -3.859  1.00  0.00           H  
HETATM   50  H10 UNL     1      -6.070  -0.697  -0.900  1.00  0.00           H  
HETATM   51  H11 UNL     1      -4.317  -1.291  -3.271  1.00  0.00           H  
HETATM   52  H12 UNL     1      -2.832  -0.655   0.503  1.00  0.00           H  
HETATM   53  H13 UNL     1      -3.019   1.091  -0.108  1.00  0.00           H  
HETATM   54  H14 UNL     1      -4.438   0.055   0.180  1.00  0.00           H  
HETATM   55  H15 UNL     1      -2.055  -0.832  -3.130  1.00  0.00           H  
HETATM   56  H16 UNL     1      -1.122   0.424  -0.385  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.262  -0.416  -2.923  1.00  0.00           H  
HETATM   58  H18 UNL     1       1.117   0.915  -0.178  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.275   0.597  -3.642  1.00  0.00           H  
HETATM   60  H20 UNL     1       3.904  -0.100  -3.082  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.444  -1.088  -2.933  1.00  0.00           H  
HETATM   62  H22 UNL     1       3.476   0.819   0.424  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.173   0.835  -2.058  1.00  0.00           H  
HETATM   64  H24 UNL     1       5.905   1.073   0.978  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.803   1.729  -2.563  1.00  0.00           H  
HETATM   66  H26 UNL     1       8.043   0.457  -2.396  1.00  0.00           H  
HETATM   67  H27 UNL     1       8.416   2.209  -2.090  1.00  0.00           H  
HETATM   68  H28 UNL     1       8.213   0.829   1.468  1.00  0.00           H  
HETATM   69  H29 UNL     1       9.865   1.758  -0.860  1.00  0.00           H  
HETATM   70  H30 UNL     1      11.414   3.032  -0.869  1.00  0.00           H  
HETATM   71  H31 UNL     1      13.158   2.560  -0.806  1.00  0.00           H  
HETATM   72  H32 UNL     1      11.870   1.428  -1.495  1.00  0.00           H  
HETATM   73  H33 UNL     1      13.634   2.547   1.545  1.00  0.00           H  
HETATM   74  H34 UNL     1      13.892   0.823   1.125  1.00  0.00           H  
HETATM   75  H35 UNL     1      13.792   0.741   3.356  1.00  0.00           H  
HETATM   76  H36 UNL     1      12.603   2.073   3.535  1.00  0.00           H  
HETATM   77  H37 UNL     1      11.548  -0.064   4.103  1.00  0.00           H  
HETATM   78  H38 UNL     1      12.113  -0.855   2.631  1.00  0.00           H  
HETATM   79  H39 UNL     1       9.365   2.361   2.844  1.00  0.00           H  
HETATM   80  H40 UNL     1       8.842   0.836   3.746  1.00  0.00           H  
HETATM   81  H41 UNL     1      10.360   1.691   4.154  1.00  0.00           H  
HETATM   82  H42 UNL     1      10.484  -1.662   2.411  1.00  0.00           H  
HETATM   83  H43 UNL     1       8.904  -0.918   2.687  1.00  0.00           H  
HETATM   84  H44 UNL     1       9.612  -0.882   1.022  1.00  0.00           H  
HETATM   85  H45 UNL     1      -7.468  -0.966   1.726  1.00  0.00           H  
HETATM   86  H46 UNL     1      -8.620  -1.774   2.817  1.00  0.00           H  
HETATM   87  H47 UNL     1      -8.508  -2.415   1.168  1.00  0.00           H  
HETATM   88  H48 UNL     1      -7.839   0.795   1.031  1.00  0.00           H  
HETATM   89  H49 UNL     1      -9.372   1.668   1.496  1.00  0.00           H  
HETATM   90  H50 UNL     1      -9.281   0.974  -0.124  1.00  0.00           H  
HETATM   91  H51 UNL     1      -9.803   0.496   3.256  1.00  0.00           H  
HETATM   92  H52 UNL     1     -10.434  -1.152   3.240  1.00  0.00           H  
HETATM   93  H53 UNL     1     -11.813   1.089   1.709  1.00  0.00           H  
HETATM   94  H54 UNL     1     -12.257   0.362   3.333  1.00  0.00           H  
HETATM   95  H55 UNL     1     -12.514  -1.818   2.416  1.00  0.00           H  
HETATM   96  H56 UNL     1     -13.509  -0.635   1.433  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

HMDB0112264
     RDKit          3D
9-cis-beta-Carotene
 96 97  0  0  0  0  0  0  0  0999 V2000
  -12.5304   -1.8936   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7380   -1.3138    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4338   -1.0952    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8705   -1.4844   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5866   -1.3371   -1.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0520   -1.7234   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8954   -2.2947   -3.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7734   -1.5782   -2.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8231   -1.0446   -1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -0.8979   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -0.4681   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.0707   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.4745   -2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515    0.0224   -1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    0.0024   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    0.4859   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.5121   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -0.0389   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.7439   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9636    0.8746   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.0731   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085    1.2837   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727    1.3725   -1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4008    1.1193    0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    1.4310    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    1.2181    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9506    1.6169    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1091    2.1706   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1328    1.5423    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8337    1.1771    2.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7977    0.1340    3.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768    0.5491    2.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6756    1.4007    3.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8123   -0.8100    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5675   -0.5122    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4434   -1.4569    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9373    0.8080    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3653   -0.2358    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7824    0.2033    2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4845   -0.9651    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6192   -1.2276   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0923   -2.8823   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5608   -2.1225   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5172   -1.8946   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513   -0.9296   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4866   -2.1495   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8735   -1.7825   -3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1145   -3.3799   -3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   -1.8661   -3.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705   -0.6968   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165   -1.2912   -3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318   -0.6545    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    1.0913   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378    0.0554    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -0.8320   -3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    0.4238   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -0.4155   -2.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    0.9152   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    0.5969   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.1000   -3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -1.0881   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    0.8191    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    0.8347   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    1.0726    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8029    1.7291   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    0.4567   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    2.2090   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    0.8285    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    1.7576   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    3.0319   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1577    2.5601   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702    1.4284   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6339    2.5473    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8916    0.8226    1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7924    0.7408    3.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6031    2.0734    3.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5484   -0.0644    4.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133   -0.8547    2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3652    2.3608    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415    0.8365    3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598    1.6914    4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845   -1.6618    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044   -0.9180    2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6122   -0.8824    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4682   -0.9664    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6202   -1.7737    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5077   -2.4154    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8387    0.7952    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3720    1.6683    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2811    0.9743   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8029    0.4959    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4340   -1.1521    3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8131    1.0885    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2571    0.3620    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5145   -1.8177    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5094   -0.6350    1.4332 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
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 15 16  1  0
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 40  2  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
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 10 51  1  0
 12 52  1  0
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 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-cis-β-Carotene	HMDB, Generator
9-cis-b-Carotene	Generator
(9Z)-beta,beta-Carotene	HMDB
(9Z)-beta-Carotene	HMDB
(9Z)-β,β-Carotene	HMDB
(9Z)-β-Carotene	HMDB
9-cis-beta,beta-Carotene	HMDB
9-cis-beta-Carotene	HMDB
9-cis-β,β-Carotene	HMDB

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.888

Monoisotopic Molecular Weight

536.438201803

IUPAC Name

1,3,3-trimethyl-2-[(1E,3Z,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

1,3,3-trimethyl-2-[(1E,3Z,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

CAS Registry Number

13312-52-2

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-BVZAMQQESA-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:67188 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0112264)

Source

Exogenous

Exogenous (HMDB: HMDB0112264)

Food

Food (HMDB: HMDB0112264)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
Walnut (FooDB: FOOD00608)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Endogenous

Endogenous (HMDB: HMDB0112264)

Animal

Animal (HMDB: HMDB0112264)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0112264)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0112264)
5-Deoxystrigol Biosynthesis (PathBank: SMP0012018)

Lipid metabolism pathway (HMDB: HMDB0112264)

Cellular process

Cell signaling (HMDB: HMDB0112264)

Biochemical process

Lipid transport (HMDB: HMDB0112264)

Role

Biological role

Energy source (HMDB: HMDB0112264)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0112264)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0112264)

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	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	70.68 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]+	241.856	31661259
DarkChem	[M-H]-	241.901	31661259
DeepCCS	[M+H]+	251.464	30932474
DeepCCS	[M-H]-	249.545	30932474
DeepCCS	[M-2H]-	282.786	30932474
DeepCCS	[M+Na]+	257.327	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter)). Predicted by Afia on May 17, 2022.	5.21 minutes	32390414
Predicted by Siyang on May 30, 2022	53.7822 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6194.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1722.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	644.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	1138.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1023.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2192.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1683.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	153.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4547.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1479.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3020.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1880.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1168.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	935.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1564.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-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
9-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
9-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 - 9-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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 9-cis-beta-Carotene QIT 20V, positive-QTOF	splash10-0006-0000900000-e2b4bab05a7025f38611	2020-07-21	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 10V, Positive-QTOF	splash10-000i-0434190000-0f2f0f2c4af76e6c3322	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 20V, Positive-QTOF	splash10-000b-0679100000-6f4450c8ade1963f9201	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 40V, Positive-QTOF	splash10-000j-1789100000-6f2a7024e42303e7737a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 10V, Negative-QTOF	splash10-000i-0000090000-cdea7c2d939f0c68b905	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 20V, Negative-QTOF	splash10-000i-0000090000-530c81799c9daabdc9bf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 40V, Negative-QTOF	splash10-014i-0968170000-ec71ee19e546088e3b05	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 10V, Positive-QTOF	splash10-000j-0277960000-5b1eef16ffbc2ccd4b1e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 20V, Positive-QTOF	splash10-0081-0449400000-e362d306c4b151321fb6	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 40V, Positive-QTOF	splash10-0iki-0149200000-5b858e5700ff1d750a4e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 10V, Negative-QTOF	splash10-000i-0001090000-b0a4df7c3417e82842d7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 20V, Negative-QTOF	splash10-000j-0135090000-fb91b96b3605a056f12f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-cis-beta-Carotene 40V, Negative-QTOF	splash10-0apj-0229000000-23e454829ef21fbedf66	2021-09-25	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

FDB023083

KNApSAcK ID

Not Available

Chemspider ID

8004366

KEGG Compound ID

C20484

BioCyc ID

CPD-14646

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9828626

PDB ID

Not Available

ChEBI ID

67188

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 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 9-cis-beta-Carotene (HMDB0112264)

MOL for HMDB0112264 (9-cis-beta-Carotene)

3D MOL for HMDB0112264 (9-cis-beta-Carotene)

3D SDF for HMDB0112264 (9-cis-beta-Carotene)

3D-SDF for HMDB0112264 (9-cis-beta-Carotene)

PDB for HMDB0112264 (9-cis-beta-Carotene)

3D PDB for HMDB0112264 (9-cis-beta-Carotene)

SMILES for HMDB0112264 (9-cis-beta-Carotene)

INCHI for HMDB0112264 (9-cis-beta-Carotene)

Structure for HMDB0112264 (9-cis-beta-Carotene)

3D Structure for HMDB0112264 (9-cis-beta-Carotene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra