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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:26:52 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039089

Secondary Accession Numbers

HMDB39089

Metabolite Identification

Common Name

Proneurosporene

Description

Proneurosporene 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. Based on a literature review a significant number of articles have been published on Proneurosporene.

Structure

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


  Mrv1652307201900052D          

 40 39  0  0  0  0            999 V2000
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 12 40  1  0  0  0  0
M  END

HMDB0039089
     RDKit          3D
Proneurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307201900052D          

 40 39  0  0  0  0            999 V2000
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 9992.346010000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9990.916310000.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.6336 9998.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.2058 9998.9655    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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  2  9  1  0  0  0  0
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  1 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039089

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-

> <INCHI_KEY>
ATCICVFRSJQYDV-IFJQPPEWSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.904

> <EXACT_MASS>
538.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.89960442366939

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
12.293753476

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
196.68940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proneurosporene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039089
     RDKit          3D
Proneurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
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 40 98  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0    8653.7148666.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8652.3798667.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8651.0458666.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8649.7108667.042   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8648.3768666.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8647.0418667.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8645.7078666.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8647.0418668.582   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8652.3798668.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8655.0478667.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8656.3818666.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8656.3828664.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8671.0518663.967   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8669.7168664.736   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.3858663.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.0518664.736   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.7208663.967   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.3868664.736   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8663.0498663.967   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8661.7168664.736   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8660.3828663.967   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8659.0498664.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8657.7168663.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8661.7168666.274   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.3858662.428   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8672.3838664.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8673.7188663.970   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8673.7208662.430   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8675.0518664.742   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8675.0548661.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8676.3878662.433   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8677.7228661.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8677.7238660.125   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8679.0548662.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8680.3898661.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8681.7228662.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8683.0568661.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8683.0588660.131   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8684.3898662.443   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8655.0498663.964   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   23   40                                                  
CONECT   13   14   26                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12                                                       
CONECT   24   20                                                            
CONECT   25   15                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   30                                                       
CONECT   29   27                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   12                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0039089
HETATM    1  C1  UNL     1      10.971  -1.898  -1.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.140  -0.445  -0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.226  -0.512   0.724  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.098   0.561  -1.445  1.00  0.00           C  
HETATM    5  C5  UNL     1      10.903   1.166  -2.797  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.860   2.307  -2.659  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.647   1.694  -2.144  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.986   0.551  -2.895  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.203   1.901  -0.836  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.956   1.170  -0.666  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.372   0.953   0.492  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.892   1.381   1.742  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.987   2.234   2.176  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.074   0.834   2.788  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.960   0.108   2.437  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.113  -0.847   2.815  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.980  -1.082   1.920  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.456   0.081   1.079  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.257  -2.252   1.782  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.191  -2.027   0.847  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.397  -2.696  -0.048  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.527  -1.785  -0.579  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.204  -1.165  -1.032  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.166  -2.143  -2.560  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.224  -0.204  -1.805  1.00  0.00           C  
HETATM   26  C26 UNL     1      -3.165   0.122  -0.904  1.00  0.00           C  
HETATM   27  C27 UNL     1      -4.301   0.927  -1.077  1.00  0.00           C  
HETATM   28  C28 UNL     1      -5.136   1.047  -0.030  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.331   1.957  -0.212  1.00  0.00           C  
HETATM   30  C30 UNL     1      -4.990   0.276   1.251  1.00  0.00           C  
HETATM   31  C31 UNL     1      -6.145  -0.725   1.370  1.00  0.00           C  
HETATM   32  C32 UNL     1      -7.482  -0.256   1.416  1.00  0.00           C  
HETATM   33  C33 UNL     1      -8.571  -0.352   0.824  1.00  0.00           C  
HETATM   34  C34 UNL     1      -8.502  -1.380  -0.419  1.00  0.00           C  
HETATM   35  C35 UNL     1      -9.885   0.243   0.996  1.00  0.00           C  
HETATM   36  C36 UNL     1     -10.922  -0.840   1.266  1.00  0.00           C  
HETATM   37  C37 UNL     1     -12.215  -0.182   1.356  1.00  0.00           C  
HETATM   38  C38 UNL     1     -13.100   0.116   0.427  1.00  0.00           C  
HETATM   39  C39 UNL     1     -14.368   0.824   0.859  1.00  0.00           C  
HETATM   40  C40 UNL     1     -12.990  -0.172  -1.033  1.00  0.00           C  
HETATM   41  H1  UNL     1      10.961  -2.626  -0.490  1.00  0.00           H  
HETATM   42  H2  UNL     1      12.020  -2.037  -1.834  1.00  0.00           H  
HETATM   43  H3  UNL     1      10.214  -1.951  -2.091  1.00  0.00           H  
HETATM   44  H4  UNL     1      11.062   0.515   1.165  1.00  0.00           H  
HETATM   45  H5  UNL     1      10.340  -1.119   1.085  1.00  0.00           H  
HETATM   46  H6  UNL     1      12.163  -0.967   1.014  1.00  0.00           H  
HETATM   47  H7  UNL     1      11.324   1.593  -0.738  1.00  0.00           H  
HETATM   48  H8  UNL     1      11.787   1.468  -3.300  1.00  0.00           H  
HETATM   49  H9  UNL     1      10.379   0.369  -3.446  1.00  0.00           H  
HETATM   50  H10 UNL     1       9.661   2.526  -3.786  1.00  0.00           H  
HETATM   51  H11 UNL     1      10.230   3.131  -2.081  1.00  0.00           H  
HETATM   52  H12 UNL     1       8.699  -0.021  -3.518  1.00  0.00           H  
HETATM   53  H13 UNL     1       7.163   0.923  -3.539  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.582  -0.235  -2.195  1.00  0.00           H  
HETATM   55  H15 UNL     1       8.738   2.487  -0.153  1.00  0.00           H  
HETATM   56  H16 UNL     1       6.364   0.773  -1.555  1.00  0.00           H  
HETATM   57  H17 UNL     1       5.469   0.297   0.276  1.00  0.00           H  
HETATM   58  H18 UNL     1       7.871   2.400   3.338  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.985   1.690   2.100  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.026   3.252   1.804  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.436   1.139   3.787  1.00  0.00           H  
HETATM   62  H22 UNL     1       4.577   0.404   1.346  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.383  -1.330   3.734  1.00  0.00           H  
HETATM   64  H24 UNL     1       2.160  -0.394   0.113  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.136   0.910   0.930  1.00  0.00           H  
HETATM   66  H26 UNL     1       1.559   0.510   1.599  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.586  -3.043   2.373  1.00  0.00           H  
HETATM   68  H28 UNL     1       0.757  -0.960   0.937  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.652  -3.767   0.045  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.120  -1.419   0.709  1.00  0.00           H  
HETATM   71  H31 UNL     1      -0.558  -1.388  -3.036  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.175  -2.302  -2.703  1.00  0.00           H  
HETATM   73  H33 UNL     1      -0.561  -2.972  -2.277  1.00  0.00           H  
HETATM   74  H34 UNL     1      -2.171   0.075  -2.702  1.00  0.00           H  
HETATM   75  H35 UNL     1      -2.859  -0.310   0.111  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.500   1.460  -2.018  1.00  0.00           H  
HETATM   77  H37 UNL     1      -6.935   1.668  -1.110  1.00  0.00           H  
HETATM   78  H38 UNL     1      -5.970   2.987  -0.385  1.00  0.00           H  
HETATM   79  H39 UNL     1      -6.932   1.937   0.682  1.00  0.00           H  
HETATM   80  H40 UNL     1      -5.086   1.050   2.034  1.00  0.00           H  
HETATM   81  H41 UNL     1      -4.063  -0.265   1.313  1.00  0.00           H  
HETATM   82  H42 UNL     1      -6.037  -1.367   0.360  1.00  0.00           H  
HETATM   83  H43 UNL     1      -5.870  -1.507   2.100  1.00  0.00           H  
HETATM   84  H44 UNL     1      -7.635   0.512   2.362  1.00  0.00           H  
HETATM   85  H45 UNL     1      -9.493  -1.418  -0.823  1.00  0.00           H  
HETATM   86  H46 UNL     1      -8.053  -2.261  -0.028  1.00  0.00           H  
HETATM   87  H47 UNL     1      -7.756  -0.819  -1.063  1.00  0.00           H  
HETATM   88  H48 UNL     1      -9.963   0.981   1.850  1.00  0.00           H  
HETATM   89  H49 UNL     1     -10.163   0.809   0.046  1.00  0.00           H  
HETATM   90  H50 UNL     1     -10.849  -1.764   0.739  1.00  0.00           H  
HETATM   91  H51 UNL     1     -10.594  -1.147   2.365  1.00  0.00           H  
HETATM   92  H52 UNL     1     -12.510   0.100   2.426  1.00  0.00           H  
HETATM   93  H53 UNL     1     -14.019   1.785   1.349  1.00  0.00           H  
HETATM   94  H54 UNL     1     -14.830   0.183   1.694  1.00  0.00           H  
HETATM   95  H55 UNL     1     -15.063   0.997   0.025  1.00  0.00           H  
HETATM   96  H56 UNL     1     -11.989  -0.107  -1.494  1.00  0.00           H  
HETATM   97  H57 UNL     1     -13.747   0.373  -1.602  1.00  0.00           H  
HETATM   98  H58 UNL     1     -13.229  -1.294  -1.140  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   11   56
CONECT   11   12   57
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   19   19
CONECT   18   64   65   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   74
CONECT   26   27   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   33   84
CONECT   33   34   35
CONECT   34   85   86   87
CONECT   35   36   88   89
CONECT   36   37   90   91
CONECT   37   38   38   92
CONECT   38   39   40
CONECT   39   93   94   95
CONECT   40   96   97   98
END

HMDB0039089
     RDKit          3D
Proneurosporene
 98 97  0  0  0  0  0  0  0  0999 V2000
   10.9713   -1.8979   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1405   -0.4448   -0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2263   -0.5117    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0976    0.5611   -1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9029    1.1662   -2.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604    2.3074   -2.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    1.6937   -2.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    0.5506   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2030    1.9008   -0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    1.1699   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3717    0.9534    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    1.3810    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    2.2336    2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    0.8342    2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.1081    2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -0.8471    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796   -1.0817    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.0813    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -2.2520    1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   -2.0267    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -2.6960   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -1.7847   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2042   -1.1650   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.1432   -2.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -0.2040   -1.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.1221   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    0.9273   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365    1.0470   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307    1.9573   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    0.2764    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.7254    1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4818   -0.2559    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -0.3524    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -1.3802   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8847    0.2427    0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9219   -0.8404    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2147   -0.1815    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1002    0.1163    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3677    0.8243    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9897   -0.1716   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605   -2.6262   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   -2.0369   -1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2143   -1.9509   -2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    0.5150    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -1.1188    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1632   -0.9667    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3235    1.5931   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7872    1.4681   -3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787    0.3690   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    2.5258   -3.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2297    3.1314   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -0.0212   -3.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    0.9232   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820   -0.2346   -2.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7379    2.4866   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8712    2.4000    3.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846    1.6895    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    3.2520    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    1.1391    3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    0.4044    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -1.3301    3.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.3942    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    0.9100    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5864   -3.0427    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -0.9602    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -3.7668    0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.4186    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.3882   -3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1749   -2.3017   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -2.9724   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714    0.0755   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -0.3102    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    1.4603   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9350    1.6683   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9701    2.9874   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316    1.9374    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    1.0504    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -0.2654    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -1.3665    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698   -1.5069    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353    0.5120    2.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4930   -1.4178   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0529   -2.2608   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7558   -0.8186   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9635    0.9809    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1630    0.8086    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8489   -1.7640    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5941   -1.1474    2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5101    0.0996    2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0193    1.7847    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8300    0.1832    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0630    0.9971    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9887   -0.1066   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7468    0.3732   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2286   -1.2940   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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 40 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(9Z,7'z,9'z)-7,8-Dihydro-psi,psi-carotene	ChEBI
7,9,9'-Tricis-neurosporene	ChEBI
Tri-cis-neurosporene	ChEBI
7,9,9'-Tri-cis-neurosporene	Kegg
(7'-cis,9-cis,9'-cis)-7,8-Dihydro-psi,psi-carotene	HMDB
(7'-cis,9-cis,9'-cis)-7,8-Dihydro-ψ,ψ-carotene	HMDB
(7’-cis,9-cis,9’-cis)-7,8-dihydro-ψ,ψ-carotene	HMDB
(9Z,7'z,9'z)-7,8-Dihydrolycopene	HMDB
(9Z,7’Z,9’z)-7,8-dihydrolycopene	HMDB
Proneurosporene	ChEBI

Chemical Formula

C₄₀H₅₈

Average Molecular Weight

538.904

Monoisotopic Molecular Weight

538.453851868

IUPAC Name

(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26,30-dodecaene

Traditional Name

proneurosporene

CAS Registry Number

10467-46-6

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30-

InChI Key

ATCICVFRSJQYDV-IFJQPPEWSA-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
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic carotene (CHEBI:62463 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039089)
Membrane (HMDB: HMDB0039089)

Garden tomato (FooDB: FOOD00171)

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
Water Solubility	0.00037 g/L	ALOGPS
logP	9.28	ALOGPS
logP	12.29	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	196.69 m³·mol⁻¹	ChemAxon
Polarizability	70.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	249.118	30932474
DeepCCS	[M-H]-	247.127	30932474
DeepCCS	[M-2H]-	280.368	30932474
DeepCCS	[M+Na]+	254.959	30932474
AllCCS	[M+H]+	238.9	32859911
AllCCS	[M+H-H2O]+	237.3	32859911
AllCCS	[M+NH4]+	240.4	32859911
AllCCS	[M+Na]+	240.9	32859911
AllCCS	[M-H]-	230.2	32859911
AllCCS	[M+Na-2H]-	232.3	32859911
AllCCS	[M+HCOO]-	234.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Proneurosporene	CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C	4794.6	Standard polar	33892256
Proneurosporene	CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C	4204.2	Standard non polar	33892256
Proneurosporene	CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C	3900.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 10V, Positive-QTOF	splash10-000i-0332490000-ad519ef0c29c5291c4b9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 20V, Positive-QTOF	splash10-0f8i-2795510000-3ba2636bbdb8f7eeafdf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 40V, Positive-QTOF	splash10-0a5c-5698700000-5caf5e50eb4c6c452f45	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 10V, Negative-QTOF	splash10-000i-0000090000-bc4b444d23c58c66c73d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 20V, Negative-QTOF	splash10-000i-0000090000-5a9aa3a67ae4bc459e20	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 40V, Negative-QTOF	splash10-00di-1659680000-c72ab4c50dc0a9545df8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 10V, Positive-QTOF	splash10-000i-2225980000-b3acccdf5f5f53daadcd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 20V, Positive-QTOF	splash10-004j-1111900000-10f069273134d4726c66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 40V, Positive-QTOF	splash10-067r-0215900000-30ff50f48a0ade6d4f56	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 10V, Negative-QTOF	splash10-000i-0000090000-067f79f838cf3c095cbc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 20V, Negative-QTOF	splash10-000i-0242290000-0de7146807254a4c2099	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Proneurosporene 40V, Negative-QTOF	splash10-0ldi-1502910000-0df1ada4201a1eb98b21	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KNApSAcK ID

C00007592

Chemspider ID

26332721

KEGG Compound ID

C19759

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25244751

PDB ID

Not Available

ChEBI ID

62463

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

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Proneurosporene (HMDB0039089)

MOL for HMDB0039089 (Proneurosporene)

3D MOL for HMDB0039089 (Proneurosporene)

3D SDF for HMDB0039089 (Proneurosporene)

3D-SDF for HMDB0039089 (Proneurosporene)

PDB for HMDB0039089 (Proneurosporene)

3D PDB for HMDB0039089 (Proneurosporene)

SMILES for HMDB0039089 (Proneurosporene)

INCHI for HMDB0039089 (Proneurosporene)

Structure for HMDB0039089 (Proneurosporene)

3D Structure for HMDB0039089 (Proneurosporene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra