NP-MRD: Showing NP-Card for Avenacoside A (NP0047748)

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Record Information

Version

2.0

Created at

2022-03-17 20:45:18 UTC

Updated at

2022-03-17 20:45:19 UTC

NP-MRD ID

NP0047748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Avenacoside A

Description

Menthyl isovalerate, also known as fema 2669 or validol, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. It is a transparent oily, colorless liquid with a smell of menthol. Menthyl isovalerate is an extremely weak basic (essentially neutral) compound (based on its pKa). Menthyl isovalerate is a sweet, bitter, and cooling tasting compound. Outside of the human body, Menthyl isovalerate is found, on average, in the highest concentration within peppermints. This could make menthyl isovalerate a potential biomarker for the consumption of these foods. It is used as a food additive for flavor and fragrance. In the former Soviet Union states including Russia, menthyl isovalerate is sold as an anxiolytic under various trade names including Validol, Valofin, and Menthoval. It is very slightly soluble in ethanol, while practically insoluble in water.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061307222D          

 74 83  0  0  0  0            999 V2000
    5.2099    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0248   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6286   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8052   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5409   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
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 48 19  1  0  0  0  0
 49  4  1  0  0  0  0
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 73 27  1  0  0  0  0
 73 51  1  0  0  0  0
 74 48  1  0  0  0  0
 74 51  1  0  0  0  0
M  END


  Mrv0541 05061307222D          

 74 83  0  0  0  0            999 V2000
    5.2099    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0248   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4384   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1902   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088   -2.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6570    0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7175   -1.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9965   -1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706   -1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 32 21  1  0  0  0  0
 33 28  1  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 35  1  0  0  0  0
 40 37  1  0  0  0  0
 42 30  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
 47 43  1  0  0  0  0
 48  3  1  0  0  0  0
 48 12  1  0  0  0  0
 48 19  1  0  0  0  0
 49  4  1  0  0  0  0
 49 10  1  0  0  0  0
 49 22  1  0  0  0  0
 49 25  1  0  0  0  0
 50  5  1  0  0  0  0
 50 11  1  0  0  0  0
 50 26  1  0  0  0  0
 50 31  1  0  0  0  0
 51 13  1  0  0  0  0
 51 20  1  0  0  0  0
 52 16  1  0  0  0  0
 53 17  1  0  0  0  0
 54 18  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60 37  1  0  0  0  0
 61 38  1  0  0  0  0
 62 39  1  0  0  0  0
 63 40  1  0  0  0  0
 64 41  1  0  0  0  0
 65 19  1  0  0  0  0
 65 44  1  0  0  0  0
 66 21  1  0  0  0  0
 66 45  1  0  0  0  0
 67 23  1  0  0  0  0
 67 47  1  0  0  0  0
 68 28  1  0  0  0  0
 68 44  1  0  0  0  0
 69 29  1  0  0  0  0
 69 46  1  0  0  0  0
 70 30  1  0  0  0  0
 70 47  1  0  0  0  0
 71 42  1  0  0  0  0
 71 45  1  0  0  0  0
 72 43  1  0  0  0  0
 72 46  1  0  0  0  0
 73 27  1  0  0  0  0
 73 51  1  0  0  0  0
 74 48  1  0  0  0  0
 74 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3

> <INCHI_KEY>
AAJHVVLGKCKBSH-UHFFFAOYSA-N

> <FORMULA>
C51H82O23

> <MOLECULAR_WEIGHT>
1063.183

> <EXACT_MASS>
1062.52468893

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
111.47133767174452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-2.2684269269999984

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18686224368837

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751086730959326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536624

> <JCHEM_POLAR_SURFACE_AREA>
355.29000000000013

> <JCHEM_REFRACTIVITY>
249.90350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.725   0.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.913  -0.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.577   0.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.766  -0.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.014  -0.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.289  -4.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.752  -4.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.840  -0.732   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.229  -0.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.303  -0.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.692  -0.354   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.389  -2.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.755  -3.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.676  -3.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.429  -4.095   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.355  -1.987   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.363  -4.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.391   3.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.107  -0.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.952  -1.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.226   1.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.139  -3.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.527  -2.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.065  -3.111   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.915  -1.827   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.528  -3.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.063  -3.384   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.495  -0.703   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.900  -4.867   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.078   1.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.318  -1.865   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.077   2.647   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.191   0.675   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.587  -6.246   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.390   4.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.659   1.959   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.124  -6.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.196   1.865   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.853   4.120   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.974  -5.056   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.302   0.268   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.615   1.647   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.451  -1.015   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.883   0.486   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.002   2.836   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.288  -3.678   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.914  -0.921   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.644  -1.081   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.453  -1.921   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.841  -1.638   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.854  -2.233   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.892  -1.893   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.513  -6.057   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.854   3.214   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      31.614   2.553   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.729   0.770   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      21.736  -7.530   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      30.240   5.310   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.028   3.338   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      24.811  -7.719   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.047   3.149   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      27.166   5.499   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      26.512  -5.151   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      26.839   0.174   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.420   0.392   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      27.689   1.458   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      22.064  -2.205   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.032  -0.798   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      22.751  -3.583   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      22.228   0.458   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      25.465   2.931   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      25.138  -2.394   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       9.540  -3.611   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.167  -0.854   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   48                                                            
CONECT    4   49                                                            
CONECT    5   50                                                            
CONECT    6    7   22                                                       
CONECT    7    6   24                                                       
CONECT    8   10   23                                                       
CONECT    9   11   25                                                       
CONECT   10    8   49                                                       
CONECT   11    9   50                                                       
CONECT   12   13   48                                                       
CONECT   13   12   51                                                       
CONECT   14   22   23                                                       
CONECT   15   26   27                                                       
CONECT   16   28   52                                                       
CONECT   17   29   53                                                       
CONECT   18   30   54                                                       
CONECT   19   48   65                                                       
CONECT   20    1   31   51                                                  
CONECT   21    2   32   66                                                  
CONECT   22    6   14   49                                                  
CONECT   23    8   14   67                                                  
CONECT   24    7   25   26                                                  
CONECT   25    9   24   49                                                  
CONECT   26   15   24   50                                                  
CONECT   27   15   31   73                                                  
CONECT   28   16   33   68                                                  
CONECT   29   17   34   69                                                  
CONECT   30   18   42   70                                                  
CONECT   31   20   27   50                                                  
CONECT   32   21   35   55                                                  
CONECT   33   28   36   56                                                  
CONECT   34   29   37   57                                                  
CONECT   35   32   39   58                                                  
CONECT   36   33   38   59                                                  
CONECT   37   34   40   60                                                  
CONECT   38   36   44   61                                                  
CONECT   39   35   45   62                                                  
CONECT   40   37   46   63                                                  
CONECT   41   42   43   64                                                  
CONECT   42   30   41   71                                                  
CONECT   43   41   47   72                                                  
CONECT   44   38   65   68                                                  
CONECT   45   39   66   71                                                  
CONECT   46   40   69   72                                                  
CONECT   47   43   67   70                                                  
CONECT   48    3   12   19   74                                             
CONECT   49    4   10   22   25                                             
CONECT   50    5   11   26   31                                             
CONECT   51   13   20   73   74                                             
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   19   44                                                       
CONECT   66   21   45                                                       
CONECT   67   23   47                                                       
CONECT   68   28   44                                                       
CONECT   69   29   46                                                       
CONECT   70   30   47                                                       
CONECT   71   42   45                                                       
CONECT   72   43   46                                                       
CONECT   73   27   51                                                       
CONECT   74   48   51                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  166    0
END

View in JSmol

Synonyms

Value	Source
Menthyl isovaleric acid	Generator
FEMA 2669	HMDB
Validol	HMDB
Avenacosid a	HMDB

Chemical Formula

C₅₁H₈₂O₂₃

Average Mass

1063.1830 Da

Monoisotopic Mass

1062.52469 Da

IUPAC Name

2-{[4-hydroxy-2-(hydroxymethyl)-6-[5,7',9',13'-tetramethyl-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

24915-65-9

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(COC2OC(CO)C(O)C(O)C2O)O1

InChI Identifier

InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3

InChI Key

AAJHVVLGKCKBSH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	-0.6	ALOGPS
logP	-2.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	355.29 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	249.9 m³·mol⁻¹	ChemAxon
Polarizability	111.47 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037211

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016218

KNApSAcK ID

Not Available

Chemspider ID

107053

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Menthyl isovalerate

METLIN ID

Not Available

PubChem Compound

119900

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Avenacoside A (NP0047748)

MOL for NP0047748 (Avenacoside A)

3D MOL for NP0047748 (Avenacoside A)

3D SDF for NP0047748 (Avenacoside A)

3D-SDF for NP0047748 (Avenacoside A)

PDB for NP0047748 (Avenacoside A)

3D PDB for NP0047748 (Avenacoside A)

SMILES for NP0047748 (Avenacoside A)

INCHI for NP0047748 (Avenacoside A)

Structure for NP0047748 (Avenacoside A)

3D Structure for NP0047748 (Avenacoside A)