NP-MRD: Showing NP-Card for (3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+ (NP0028053)

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Record Information

Version

2.0

Created at

2021-06-19 20:02:45 UTC

Updated at

2021-06-29 23:54:35 UTC

NP-MRD ID

NP0028053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+

Provided By

JEOL Database JEOL Logo

Description

(3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+ is found in Prianos osiros. (3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+ was first documented in 2005 (Rogers, E. W., et al.). Based on a literature review very few articles have been published on CHEMBL499737.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122023D          

 99100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122023D          

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 43 44  1  0  0  0  0
 10 11  1  0  0  0  0
  5  4  3  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
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  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
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 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
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  9 51  1  0  0  0  0
  8 50  1  0  0  0  0
  7 49  1  0  0  0  0
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 38 87  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\C#CC1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])=C(\[H])/C(/[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(=O)C(\[H])=C1\[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-,37-23+/t33-,34+,40-/m1/s1

> <INCHI_KEY>
FLFJZZNKVVNCFQ-YBZZSZPVSA-N

> <FORMULA>
C40H54O5

> <MOLECULAR_WEIGHT>
614.867

> <EXACT_MASS>
614.397124839

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.7144620696426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15Z)-1-[(1E,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-16-(hydroxymethyl)-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.804494976

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.201604511211759

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.233534249912772

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1724905412153794

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
196.35170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9E,11E,13E,15Z)-1-[(1E,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-16-(hydroxymethyl)-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   -6.2647    8.2074    2.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    8.9081    3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    8.3559    4.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    6.9951    4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5252    4.0829    3.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0286   -0.0209    3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 52  1  0
 11 53  1  0
 11 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.265   8.207   2.567  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.098   8.908   3.896  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.529   8.356   4.994  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.076   6.995   4.946  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.700   5.854   4.926  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.265   4.490   4.913  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.525   4.083   3.862  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.013   2.746   3.631  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.216   2.447   2.591  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.662   1.128   2.264  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.029  -0.021   3.172  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.865   1.024   1.178  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.214  -0.168   0.670  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.565  -0.157  -0.425  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.215  -1.349  -0.934  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.015  -1.454  -2.018  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.384  -0.303  -2.923  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.567  -2.773  -2.345  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.375  -3.071  -3.378  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.870  -4.414  -3.618  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.672  -4.808  -4.629  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.208  -3.940  -5.735  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.097  -6.247  -4.755  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.639  -6.675  -5.769  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.965  -7.123  -3.563  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.273  -8.282  -3.450  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.289  -8.860  -4.518  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.994  -9.951  -5.351  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.716  -7.829  -5.527  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.026  -9.449  -3.829  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.312 -10.381  -2.665  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.064 -10.775  -2.092  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.134  -9.658  -1.613  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.464  -9.148  -2.181  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.238  -8.499  -1.016  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.237 -10.293  -2.556  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.640   3.637   6.101  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.959   3.128   5.944  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.351   9.123   6.318  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.306   8.531   7.378  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.904   8.975   6.851  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.602  10.647   6.148  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.789  10.980   5.256  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002  10.585   5.891  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.641  10.323   3.881  0.00  0.00           C+0
HETATM   46  H   UNK     0      -7.329   8.101   2.331  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.820   7.210   2.530  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.793   8.797   1.773  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.297   4.810   3.082  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.317   1.971   4.327  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.940   3.252   1.910  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.115  -0.167   3.185  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.687   0.174   4.194  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.591  -0.976   2.875  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.667   1.923   0.593  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.367  -1.103   1.200  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.717   0.777  -0.955  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.013  -2.248  -0.350  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.470  -0.157  -2.932  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.944   0.651  -2.626  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.046  -0.498  -3.947  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.278  -3.579  -1.670  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.677  -2.292  -4.069  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.518  -5.148  -2.895  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.966  -2.882  -5.620  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.301  -4.012  -5.776  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.804  -4.264  -6.700  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.604  -6.759  -2.765  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.341 -10.316  -6.153  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.904  -9.562  -5.821  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.277 -10.825  -4.758  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.442  -7.535  -6.288  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.343  -6.932  -5.020  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.871  -8.254  -6.084  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.405  -9.984  -4.562  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.387  -8.629  -3.467  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.814 -11.291  -3.010  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.258 -11.452  -1.420  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.312 -10.356  -0.784  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.551  -8.829  -1.189  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.274  -8.275  -1.295  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.312  -9.191  -0.167  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.753  -7.583  -0.663  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.989  -9.974  -3.088  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.962   2.793   6.249  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.607   4.226   7.025  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.520   3.874   5.671  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.340   8.486   7.024  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.019   7.508   7.649  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.290   9.124   8.300  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.756   9.580   7.753  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.170   9.303   6.106  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.666   7.939   7.118  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.711  11.117   5.707  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.743  11.108   7.134  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.850  12.067   5.128  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.734  10.760   5.276  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.959  10.929   3.272  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.617  10.325   3.381  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2   45    1    3                                                  
CONECT    3   39    4    2                                                  
CONECT    4    3    5                                                       
CONECT    5    6    4                                                       
CONECT    6    7    5   37                                                  
CONECT    7    8    6   49                                                  
CONECT    8    9    7   50                                                  
CONECT    9    8   10   51                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   52   53   54                                             
CONECT   12   13   10   55                                                  
CONECT   13   14   12   56                                                  
CONECT   14   15   13   57                                                  
CONECT   15   16   14   58                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16   59   60   61                                             
CONECT   18   19   16   62                                                  
CONECT   19   20   18   63                                                  
CONECT   20   21   19   64                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   65   66   67                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   68                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   30   28   29                                             
CONECT   28   27   69   70   71                                             
CONECT   29   27   72   73   74                                             
CONECT   30   27   31   75   76                                             
CONECT   31   30   33   32   77                                             
CONECT   32   31   78                                                       
CONECT   33   31   34   79   80                                             
CONECT   34   26   33   35   36                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   84                                                       
CONECT   37    6   38   85   86                                             
CONECT   38   37   87                                                       
CONECT   39   42    3   40   41                                             
CONECT   40   39   88   89   90                                             
CONECT   41   39   91   92   93                                             
CONECT   42   39   43   94   95                                             
CONECT   43   42   45   44   96                                             
CONECT   44   43   97                                                       
CONECT   45   43    2   98   99                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   25                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

RDKit          3D

99100  0  0  0  0  0  0  0  0999 V2000
   -6.2647    8.2074    2.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    8.9081    3.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    8.3559    4.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    6.9951    4.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998    5.8545    4.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    4.4900    4.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    4.0829    3.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0130    2.7459    3.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    2.4467    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    1.1279    2.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -0.0209    3.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8647    1.0235    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.1683    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -0.1574   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153   -1.3494   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0148   -1.4535   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -0.3033   -2.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -2.7732   -2.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -3.0709   -3.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702   -4.4139   -3.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722   -4.8075   -4.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -3.9403   -5.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -6.2471   -4.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390   -6.6751   -5.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -7.1228   -3.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -8.2819   -3.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -8.8602   -4.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9938   -9.9515   -5.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162   -7.8288   -5.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -9.4486   -3.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117  -10.3814   -2.6648 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0638  -10.7750   -2.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -9.6576   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639   -9.1480   -2.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2382   -8.4990   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371  -10.2927   -2.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    3.6374    6.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592    3.1278    5.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505    9.1232    6.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3056    8.5313    7.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    8.9747    6.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016   10.6470    6.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894   10.9797    5.2557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0023   10.5848    5.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6412   10.3230    3.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3288    8.1011    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8203    7.2099    2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    8.7972    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    4.8102    3.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    1.9706    4.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    3.2525    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -0.1668    3.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1744    4.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.9759    2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    1.9225    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -1.1026    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    0.7772   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -2.2484   -0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.1565   -2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.6510   -2.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -0.4979   -3.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -3.5793   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -2.2918   -4.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -5.1483   -2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662   -2.8820   -5.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -4.0117   -5.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -4.2637   -6.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043   -6.7593   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410  -10.3155   -6.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042   -9.5616   -5.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765  -10.8249   -4.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -7.5354   -6.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -6.9322   -5.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -8.2535   -6.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -9.9839   -4.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -8.6287   -3.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137  -11.2911   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584  -11.4519   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119  -10.3558   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -8.8287   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -8.2749   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -9.1905   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -7.5828   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -9.9737   -3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    2.7925    6.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    4.2258    7.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204    3.8745    5.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3403    8.4862    7.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    7.5078    7.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2900    9.1237    8.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    9.5799    7.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    9.3025    6.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    7.9388    7.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7111   11.1173    5.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427   11.1082    7.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8497   12.0667    5.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7344   10.7598    5.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586   10.9293    3.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   10.3248    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₄O₅

Average Mass

614.8670 Da

Monoisotopic Mass

614.39712 Da

IUPAC Name

(3E,5E,7E,9E,11E,13E,15Z)-1-[(1E,2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-16-(hydroxymethyl)-3,7,12-trimethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\C#CC1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])=C(\[H])/C(/[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(=O)C(\[H])=C1\[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H]

InChI Identifier

InChI=1S/C40H54O5/c1-28(16-12-18-30(3)36(44)23-37-39(7,8)25-34(43)26-40(37,9)45)14-10-11-15-29(2)17-13-19-32(27-41)20-21-35-31(4)22-33(42)24-38(35,5)6/h10-19,23,33-34,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,17-13+,28-14+,29-15+,30-18+,32-19-,37-23+/t33-,34+,40-/m1/s1

InChI Key

FLFJZZNKVVNCFQ-YBZZSZPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Prianos osiros	JEOL database	Rogers, E. W., et al, J. Nat. Prod. 68, 450 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	6.12	ALOGPS
logP	5.8	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	196.35 m³·mol⁻¹	ChemAxon
Polarizability	75.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9402378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11227325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rogers, E. W., et al. (2005). Rogers, E. W., et al, J. Nat. Prod. 68, 450 (2005). J. Nat. Prod..

Showing NP-Card for (3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+ (NP0028053)

MOL for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

3D MOL for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

3D SDF for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

3D-SDF for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

PDB for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

3D PDB for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

SMILES for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

INCHI for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

Structure for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)

3D Structure for NP0028053 ((3R,3'R,5S)-3,3',5,19'-tetrahydroxy-7',8'-didehydro-gamma,epsilon-caroten+)