NP-MRD: Showing NP-Card for chlorovaltrate N (NP0041973)

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Record Information

Version

2.0

Created at

2021-06-20 23:45:18 UTC

Updated at

2021-06-30 00:16:48 UTC

NP-MRD ID

NP0041973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chlorovaltrate N

Provided By

JEOL Database JEOL Logo

Description

Chlorovaltrate N belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. chlorovaltrate N is found in Valeriana jatamansi. chlorovaltrate N was first documented in 2013 (Lin, S., et al.). Based on a literature review very few articles have been published on Chlorovaltrate N.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101453D          

 65 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101453D          

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  9  8  1  0  0  0  0
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  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])Cl)[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])=C2C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H33ClO8/c1-6-14(4)8-20(27)31-18-9-17-16(10-29-15(5)25)11-30-22(21(17)23(18,28)12-24)32-19(26)7-13(2)3/h9,11,13-14,18,21-22,28H,6-8,10,12H2,1-5H3/t14-,18+,21-,22+,23-/m1/s1

> <INCHI_KEY>
DKQWJOXMPWRNEH-OMQKOBJPSA-N

> <FORMULA>
C23H33ClO8

> <MOLECULAR_WEIGHT>
472.96

> <EXACT_MASS>
472.1863957

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.076704429704165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,7S,7aS)-4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (3R)-3-methylpentanoate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.873980402999999

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58141108089498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.856690620222433

> <JCHEM_POLAR_SURFACE_AREA>
108.36

> <JCHEM_REFRACTIVITY>
116.41599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7S,7aS)-4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-6-yl (3R)-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
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  1 35  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.402  -5.201  -1.488  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.101  -4.437  -1.690  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.319  -4.885  -2.939  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.053  -4.528  -4.235  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.118  -4.337  -2.941  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.202  -2.831  -3.011  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.233  -2.190  -4.052  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.213  -2.301  -1.758  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.248  -0.871  -1.694  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.166  -0.362  -1.773  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.640  -0.050  -0.563  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.926   0.451  -0.144  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.068   0.529  -1.125  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.393  -0.798  -1.558  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.381  -0.843  -2.490  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.629  -2.259  -2.908  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.980   0.125  -2.935  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.069   0.817   1.144  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.083   0.818   2.107  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.734   0.778   1.583  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.177   0.442   2.642  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.494   1.478   3.462  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.114   2.634   3.342  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.393   1.000   4.577  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.693   1.078   5.939  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.441   0.055   6.045  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.705   0.853   7.063  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.623  -0.314   0.515  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.702  -0.381  -0.282  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.267   0.944  -0.389  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.727  -1.291   0.409  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       3.220  -1.443  -0.566  0.00  0.00          Cl+0
HETATM   33  H   UNK     0      -3.218  -6.279  -1.426  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.880  -4.886  -0.555  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.109  -5.017  -2.301  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.329  -3.366  -1.746  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.478  -4.585  -0.799  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.231  -5.980  -2.906  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.995  -5.078  -4.319  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.284  -3.459  -4.286  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.447  -4.788  -5.110  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.677  -4.736  -3.797  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.661  -4.679  -2.052  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.877  -0.431  -2.477  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.705  -0.289  -2.707  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.778   1.147  -1.984  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.953   0.978  -0.656  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.877  -2.867  -2.034  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.474  -2.290  -3.600  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.745  -2.654  -3.414  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.007   1.141   1.581  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.497   1.768   1.167  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.287   1.635   4.557  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.735  -0.021   4.371  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.260   2.078   6.067  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.213   0.239   5.291  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.069  -0.966   5.907  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.921   0.109   7.027  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.169  -0.137   6.988  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.501   1.604   7.025  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.222   0.928   8.043  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.850  -1.294   0.960  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.104   0.867  -0.887  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.340  -2.300   0.581  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.042  -0.871   1.368  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36   37                                             
CONECT    3    5    2    4   38                                             
CONECT    4    3   39   40   41                                             
CONECT    5    6    3   42   43                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   10   29    8   44                                             
CONECT   10   11    9   45                                                  
CONECT   11   10   28   12                                                  
CONECT   12   18   11   13                                                  
CONECT   13   14   12   46   47                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   48   49   50                                             
CONECT   17   15                                                            
CONECT   18   12   19   51                                                  
CONECT   19   20   18                                                       
CONECT   20   21   28   19   52                                             
CONECT   21   22   20                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   53   54                                             
CONECT   25   24   26   27   55                                             
CONECT   26   25   56   57   58                                             
CONECT   27   25   59   60   61                                             
CONECT   28   29   62   11   20                                             
CONECT   29   30    9   28   31                                             
CONECT   30   29   63                                                       
CONECT   31   29   32   64   65                                             
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
   -3.4020   -5.2014   -1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -4.4367   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -4.8853   -2.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0526   -4.5279   -4.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -4.3365   -2.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -2.8308   -3.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -2.1902   -4.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -2.3007   -1.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -0.8709   -1.6944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1657   -0.3619   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.0500   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    0.4514   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681    0.5287   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.7984   -1.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -0.8427   -2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6288   -2.2591   -2.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9802    0.1250   -2.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.8173    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    0.8184    2.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    0.7781    1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1769    0.4424    2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    1.4780    3.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    2.6338    3.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    1.0003    4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    1.0777    5.9388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4407    0.0548    6.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    0.8527    7.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -0.3139    0.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7022   -0.3810   -0.2815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2668    0.9443   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -1.2909    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.4427   -0.5659 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -6.2787   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8803   -4.8862   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -5.0172   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294   -3.3662   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780   -4.5852   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -5.9797   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -5.0782   -4.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -3.4590   -4.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -4.7877   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767   -4.7358   -3.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -4.6789   -2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.4305   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -0.2892   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7778    1.1471   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9528    0.9775   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8768   -2.8668   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -2.2901   -3.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -2.6542   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068    1.1407    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.7675    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    1.6349    4.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -0.0213    4.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    2.0778    6.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    0.2394    5.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.9663    5.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212    0.1094    7.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -0.1368    6.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.6042    7.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.9276    8.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499   -1.2943    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.8669   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -2.2995    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.8713    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  6
 11 10  2  0
 21 22  1  0
 10  9  1  0
 22 23  2  0
  9 29  1  0
 22 24  1  0
 29 28  1  0
 24 25  1  0
 18 12  2  0
 25 26  1  0
 28 62  1  1
 25 27  1  0
 28 11  1  0
 13 14  1  0
  9  8  1  0
 14 15  1  0
 15 16  1  0
 20 21  1  0
 15 17  2  0
 11 12  1  0
  8  6  1  0
 29 31  1  0
  6  5  1  0
 28 20  1  0
  6  7  2  0
 31 32  1  0
  5  3  1  0
 20 19  1  0
  3  2  1  0
 12 13  1  0
  3  4  1  0
 19 18  1  0
  2  1  1  0
 20 52  1  6
 18 51  1  0
 10 45  1  0
  9 44  1  6
 31 64  1  0
 31 65  1  0
 13 46  1  0
 13 47  1  0
 30 63  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  1
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
  5 42  1  0
  5 43  1  0
  3 38  1  1
  2 36  1  0
  2 37  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
Chlorovaltric acid N	Generator

Chemical Formula

C₂₃H₃₃ClO₈

Average Mass

472.9600 Da

Monoisotopic Mass

472.18640 Da

IUPAC Name

(1S,6S,7S,7aS)-4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (3R)-3-methylpentanoate

Traditional Name

(1S,6S,7S,7aS)-4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-6-yl (3R)-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])Cl)[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])=C2C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C23H33ClO8/c1-6-14(4)8-20(27)31-18-9-17-16(10-29-15(5)25)11-30-22(21(17)23(18,28)12-24)32-19(26)7-13(2)3/h9,11,13-14,18,21-22,28H,6-8,10,12H2,1-5H3/t14-,18+,21-,22+,23-/m1/s1

InChI Key

DKQWJOXMPWRNEH-OMQKOBJPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Valeriana jatamansi	JEOL database	Lin, S., et al, Phytochemistry 85, 185 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Iridoid-skeleton
Bicyclic monoterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Chlorohydrin
Halohydrin
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl chloride
Organooxygen compound
Organohalogen compound
Organochloride
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.43	ALOGPS
logP	2.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.42 m³·mol⁻¹	ChemAxon
Polarizability	49.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71545587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, S., et al. (2013). Lin, S., et al, Phytochemistry 85, 185 (2013) . Phytochem..

Showing NP-Card for chlorovaltrate N (NP0041973)

MOL for NP0041973 (chlorovaltrate N)

3D MOL for NP0041973 (chlorovaltrate N)

3D SDF for NP0041973 (chlorovaltrate N)

3D-SDF for NP0041973 (chlorovaltrate N)

PDB for NP0041973 (chlorovaltrate N)

3D PDB for NP0041973 (chlorovaltrate N)

SMILES for NP0041973 (chlorovaltrate N)

INCHI for NP0041973 (chlorovaltrate N)

Structure for NP0041973 (chlorovaltrate N)

3D Structure for NP0041973 (chlorovaltrate N)