NP-MRD: Showing NP-Card for jatamanvaltrate K (NP0034300)

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Record Information

Version

2.0

Created at

2021-06-20 18:04:04 UTC

Updated at

2021-06-30 00:04:35 UTC

NP-MRD ID

NP0034300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jatamanvaltrate K

Provided By

JEOL Database JEOL Logo

Description

JATAMANVALTRATE K 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. jatamanvaltrate K is found in Valeriana jatamansi. jatamanvaltrate K was first documented in 2021 (PMID: 33548771). Based on a literature review very few articles have been published on JATAMANVALTRATE K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120043D          

 63 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120043D          

 63 64  0  0  0  0            999 V2000
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   -0.6946   -0.9742    0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8986   -0.8281   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2636   -4.3507   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -4.1820   -4.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -5.2612   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -3.8268   -6.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -3.9192   -6.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.4632   -5.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -4.2177   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.7014   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -4.1637   -3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.8883   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1806   -1.9732    4.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.2805    5.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -2.5714    5.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9510   -0.3080    6.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2765   -2.4750    8.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.2961    7.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -2.9473    6.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -1.4864   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -2.6747    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -3.0580   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -2.6124    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  2  0  0  0  0
 11 12  2  0  0  0  0
 19 20  1  0  0  0  0
 14 16  1  0  0  0  0
 20 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 17  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
  5  4  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  1  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  2  0  0  0  0
 28 29  1  6  0  0  0
 20 21  1  0  0  0  0
 18  6  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 24  1  0  0  0  0
 17  9  1  0  0  0  0
 24 25  1  0  0  0  0
 11 13  1  0  0  0  0
 22 23  2  0  0  0  0
  9  8  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 25 27  1  0  0  0  0
  9 38  1  6  0  0  0
  7 37  1  0  0  0  0
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  5 35  1  0  0  0  0
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 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([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/C22H32O9/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,23,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

> <INCHI_KEY>
BKKCPVJHKOCEPK-KVJIRVJXSA-N

> <FORMULA>
C22H32O9

> <MOLECULAR_WEIGHT>
440.489

> <EXACT_MASS>
440.20463261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58737601479828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.074819882

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.106062643031631

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.543772792261212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1246551270869594

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
108.76399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
    3.4085    4.5658    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    4.6277    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5850   -2.0014   -2.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3117   -1.5927   -4.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2769   -1.7018    6.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668   -0.5992    6.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -2.1271    7.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.9742    0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4585   -0.1909   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8019   -4.2177   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.7014   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -4.1637   -3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.8883   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    2.2332    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9088   -2.5714    5.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5324   -1.4864   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -2.6747    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -3.0580   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -2.6124    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 15  1  0
 18 19  2  0
 11 12  2  0
 19 20  1  0
 14 16  1  0
 20 28  1  0
 28 30  1  0
 28 17  1  0
 30 31  1  0
  7  6  2  0
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  5  4  1  0
 17 18  1  0
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 18  6  1  0
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 10 11  1  0
 22 24  1  0
 17  9  1  0
 24 25  1  0
 11 13  1  0
 22 23  2  0
  9  8  1  0
 25 26  1  0
 13 14  1  0
 25 27  1  0
  9 38  1  6
  7 37  1  0
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 20 50  1  1
 29 60  1  0
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  5 35  1  0
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 25 53  1  6
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 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.409   4.566   2.313  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.533   4.628   1.099  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.083   5.660   0.623  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.319   3.376   0.617  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.488   3.340  -0.550  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.264   1.901  -0.937  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.763   1.387  -2.076  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.585   0.103  -2.539  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.474  -0.602  -1.935  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.585  -2.001  -2.236  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.165  -2.348  -3.481  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.312  -1.593  -4.316  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.380  -3.825  -3.709  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.731  -4.170  -4.349  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.887  -3.555  -5.740  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.913  -3.787  -3.458  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.523  -0.448  -0.411  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.518   1.021  -0.071  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.198   1.267   1.032  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.788   0.002   1.597  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.049  -0.330   2.713  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.526  -1.089   3.682  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.625  -1.615   3.582  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.423  -1.240   4.849  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.277  -1.702   6.136  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.167  -0.599   6.715  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.763  -2.127   7.174  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.695  -0.974   0.380  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.899  -0.828  -0.411  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.578  -2.462   0.737  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.831  -2.934   1.244  0.00  0.00           O+0
HETATM   32  H   UNK     0       3.573   5.578   2.694  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.919   3.976   3.093  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.376   4.131   2.051  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.988   3.887  -1.359  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.525   3.826  -0.348  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.395   1.939  -2.763  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.459  -0.191  -2.346  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.264  -4.351  -2.753  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.442  -4.182  -4.341  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.755  -5.261  -4.470  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.043  -3.827  -6.383  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.802  -3.919  -6.220  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.947  -2.463  -5.697  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.802  -4.218  -2.457  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.009  -2.701  -3.355  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.850  -4.164  -3.881  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.451  -0.888  -0.018  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.337   2.233   1.495  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.826   0.190   1.899  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.181  -1.973   4.547  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.925  -0.281   5.024  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.909  -2.571   5.915  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.583   0.295   6.959  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.951  -0.308   6.009  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.659  -0.941   7.632  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.277  -2.475   8.092  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.427  -1.296   7.436  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.380  -2.947   6.793  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.532  -1.486  -0.053  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.219  -2.675   1.456  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.384  -3.058  -0.159  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.931  -2.612   2.167  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    4    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   35   36                                             
CONECT    6    7    5   18                                                  
CONECT    7    8    6   37                                                  
CONECT    8    7    9                                                       
CONECT    9   10   17    8   38                                             
CONECT   10    9   11                                                       
CONECT   11   12   10   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   39   40                                             
CONECT   14   15   16   13   41                                             
CONECT   15   14   42   43   44                                             
CONECT   16   14   45   46   47                                             
CONECT   17   28   18   48    9                                             
CONECT   18   19   17    6                                                  
CONECT   19   18   20   49                                                  
CONECT   20   19   28   21   50                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25   51   52                                             
CONECT   25   24   26   27   53                                             
CONECT   26   25   54   55   56                                             
CONECT   27   25   57   58   59                                             
CONECT   28   20   30   17   29                                             
CONECT   29   28   60                                                       
CONECT   30   28   31   61   62                                             
CONECT   31   30   63                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

RDKit          3D

63 64  0  0  0  0  0  0  0  0999 V2000
    3.4085    4.5658    2.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    4.6277    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    5.6597    0.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    3.3763    0.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    3.3404   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.9010   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    1.3871   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    0.1027   -2.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.6023   -1.9347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5850   -2.0014   -2.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -2.3478   -3.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -1.5927   -4.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   -3.8253   -3.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -4.1702   -4.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8868   -3.5555   -5.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -3.7871   -3.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.4476   -0.4106 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5175    1.0206   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977    1.2670    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876    0.0020    1.5972 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0493   -0.3299    2.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -1.0887    3.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -1.6155    3.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.2400    4.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -1.7018    6.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668   -0.5992    6.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -2.1271    7.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.9742    0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8986   -0.8281   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -2.4616    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -2.9341    1.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    5.5780    2.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    3.9761    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.1306    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876    3.8868   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247    3.8263   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    1.9387   -2.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.1909   -2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -4.3507   -2.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -4.1820   -4.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553   -5.2612   -4.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -3.8268   -6.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -3.9192   -6.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472   -2.4632   -5.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019   -4.2177   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.7014   -3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502   -4.1637   -3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.8883   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    2.2332    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.1896    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -1.9732    4.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.2805    5.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -2.5714    5.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    0.2950    6.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.3080    6.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.9414    7.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -2.4750    8.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -1.2961    7.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -2.9473    6.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -1.4864   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186   -2.6747    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -3.0580   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305   -2.6124    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 14 15  1  0
 18 19  2  0
 11 12  2  0
 19 20  1  0
 14 16  1  0
 20 28  1  0
 28 30  1  0
 28 17  1  0
 30 31  1  0
  7  6  2  0
  6  5  1  0
  9 10  1  0
  5  4  1  0
 17 18  1  0
 17 48  1  1
  2  1  1  0
  2  4  1  0
  2  3  2  0
 28 29  1  6
 20 21  1  0
 18  6  1  0
 21 22  1  0
 10 11  1  0
 22 24  1  0
 17  9  1  0
 24 25  1  0
 11 13  1  0
 22 23  2  0
  9  8  1  0
 25 26  1  0
 13 14  1  0
 25 27  1  0
  9 38  1  6
  7 37  1  0
 19 49  1  0
 20 50  1  1
 29 60  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  6
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 15 43  1  0
 15 44  1  0
 16 45  1  0
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 16 47  1  0
 30 61  1  0
 30 62  1  0
 31 63  1  0
  5 35  1  0
  5 36  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  6
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
JATAMANVALTRic acid K	Generator

Chemical Formula

C₂₂H₃₂O₉

Average Mass

440.4890 Da

Monoisotopic Mass

440.20463 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([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/C22H32O9/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,23,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1

InChI Key

BKKCPVJHKOCEPK-KVJIRVJXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Valeriana jatamansi	JEOL database	Lin, S., et al, J. Nat. Prod. 72, 650 (2009)

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
1,2-diol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
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	1.69	ALOGPS
logP	1.07	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	108.76 m³·mol⁻¹	ChemAxon
Polarizability	46.59 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

24619302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42640471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu H, Liu D, Jiang MY, Zhao XD, Li RT, Li HM: Iridoids from Valeriana jatamansi with anti-inflammatory and antiproliferative properties. Phytochemistry. 2021 Apr;184:112681. doi: 10.1016/j.phytochem.2021.112681. Epub 2021 Feb 4. [PubMed:33548771 ]
Lin, S., et al. (2009). Lin, S., et al, J. Nat. Prod. 72, 650 (2009). J. Nat. Prod..

Showing NP-Card for jatamanvaltrate K (NP0034300)

MOL for NP0034300 (jatamanvaltrate K)

3D MOL for NP0034300 (jatamanvaltrate K)

3D SDF for NP0034300 (jatamanvaltrate K)

3D-SDF for NP0034300 (jatamanvaltrate K)

PDB for NP0034300 (jatamanvaltrate K)

3D PDB for NP0034300 (jatamanvaltrate K)

SMILES for NP0034300 (jatamanvaltrate K)

INCHI for NP0034300 (jatamanvaltrate K)

Structure for NP0034300 (jatamanvaltrate K)

3D Structure for NP0034300 (jatamanvaltrate K)