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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:44 UTC

HMDB ID

HMDB0014783

Secondary Accession Numbers

HMDB14783

Metabolite Identification

Common Name

Dyclonine

Description

Dyclonine is only found in individuals that have used or taken this drug. It is an oral anaesthetic found in Sucrets, an over the counter throat lozenge. It is also found in some varieties of the Cepacol sore throat spray.Dyclonine blocks both the initiation and conduction of nerve impulses by decreasing the neuronal membrane's permeability to sodium ions. This reversibly stabilizes the membrane and inhibits depolarization, resulting in the failure of a propagated action potential and subsequent conduction blockade.

Structure

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

HMDB0014783
     RDKit          3D
Dyclonine
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.4992   -0.1861    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -0.5081    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -1.5944    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.0486   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.0778   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.3642   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.6682   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.9476   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.0275   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.3573   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    2.5385   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.3436    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.9884    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.1349    1.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    0.8541    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5236    0.2753    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993   -0.0421   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -1.0607   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -1.1230    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.2489   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.5759   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.4778   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299    0.2700    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.1279   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -0.8877    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.3941    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -2.4539    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -1.9008    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -0.8519   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.8900   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    2.3992   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    2.9546   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -0.0387    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.4692   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    1.8312    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.4726   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    0.7830    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    1.9080    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114   -0.6211    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412    1.0266    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.4406   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    0.8525   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -2.0466   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.8321   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -1.6348    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -1.7658    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.0083    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.5896   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 21  6  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
M  END

645
  Mrv1652303202018592D          

 21 22  0  0  0  0            999 V2000
    2.3645    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014783

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

> <INCHI_KEY>
BZEWSEKUUPWQDQ-UHFFFAOYSA-N

> <FORMULA>
C18H27NO2

> <MOLECULAR_WEIGHT>
289.4125

> <EXACT_MASS>
289.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13910714431107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.675998439999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.884370282015901

> <JCHEM_PKA_STRONGEST_BASIC>
8.36448774444315

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
87.06800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dyclonine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014783
     RDKit          3D
Dyclonine
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.4992   -0.1861    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -0.5081    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -1.5944    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.0486   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.0778   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.3642   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.6682   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.9476   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.0275   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.3573   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    2.5385   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.3436    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.9884    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.1349    1.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    0.8541    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5236    0.2753    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993   -0.0421   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -1.0607   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -1.1230    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.2489   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.5759   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.4778   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299    0.2700    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.1279   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -0.8877    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.3941    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -2.4539    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -1.9008    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -0.8519   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.8900   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    2.3992   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    2.9546   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -0.0387    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.4692   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    1.8312    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.4726   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    0.7830    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    1.9080    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114   -0.6211    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412    1.0266    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.4406   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    0.8525   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -2.0466   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.8321   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -1.6348    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -1.7658    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.0083    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.5896   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 21  6  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 645                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  O   UNK     0       4.414   3.465   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.748  -3.465   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       8.415   5.775   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.415   7.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.748   8.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.082   5.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082   7.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081   5.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.748   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -5.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080  -6.545   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.080  -8.085   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   16   19                                                       
CONECT    3    4    5    9                                                  
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11    1   10   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   17                                                       
CONECT   14   12   18                                                       
CONECT   15   19   20                                                       
CONECT   16    2   17   18                                                  
CONECT   17   13   16                                                       
CONECT   18   14   16                                                       
CONECT   19    2   15                                                       
CONECT   20   15   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0014783
HETATM    1  C1  UNL     1       7.499  -0.186   0.131  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.191  -0.508   0.840  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.465  -1.594   0.028  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.212  -1.049  -1.342  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.451   0.078  -1.435  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.165   0.364  -1.119  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.676   1.668  -1.322  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.374   1.948  -1.001  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.497   1.027  -0.486  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.891   1.357  -0.152  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.261   2.538  -0.358  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.824   0.344   0.406  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.144   0.988   0.634  1.00  0.00           C  
HETATM   14  N1  UNL     1      -4.152   0.135   1.173  1.00  0.00           N  
HETATM   15  C12 UNL     1      -5.383   0.854   1.354  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.524   0.275   0.553  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.099  -0.042  -0.860  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.988  -1.061  -0.807  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.308  -1.123   0.517  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.975  -0.249  -0.287  1.00  0.00           C  
HETATM   21  C18 UNL     1       2.302  -0.576  -0.603  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.294   0.478  -0.741  1.00  0.00           H  
HETATM   23  H2  UNL     1       8.230   0.270   0.837  1.00  0.00           H  
HETATM   24  H3  UNL     1       7.931  -1.128  -0.263  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.367  -0.888   1.851  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.563   0.394   0.903  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.182  -2.454   0.003  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.619  -1.901   0.614  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.188  -0.852  -1.857  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.716  -1.890  -1.925  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.337   2.399  -1.721  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.946   2.955  -1.143  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.355  -0.039   1.334  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.880  -0.469  -0.366  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.996   1.831   1.345  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.455   1.473  -0.328  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.666   0.783   2.425  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.247   1.908   1.069  1.00  0.00           H  
HETATM   39  H18 UNL     1      -6.911  -0.621   1.043  1.00  0.00           H  
HETATM   40  H19 UNL     1      -7.341   1.027   0.493  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.973  -0.441  -1.404  1.00  0.00           H  
HETATM   42  H21 UNL     1      -5.735   0.852  -1.383  1.00  0.00           H  
HETATM   43  H22 UNL     1      -5.427  -2.047  -1.064  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.241  -0.832  -1.621  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.359  -1.635   0.413  1.00  0.00           H  
HETATM   46  H25 UNL     1      -4.947  -1.766   1.190  1.00  0.00           H  
HETATM   47  H26 UNL     1       0.313  -1.008   0.119  1.00  0.00           H  
HETATM   48  H27 UNL     1       2.617  -1.590  -0.442  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6
CONECT    6    7    7   21
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   20
CONECT   10   11   11   12
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   19
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   45   46
CONECT   20   21   21   47
CONECT   21   48
END

HMDB0014783
     RDKit          3D
Dyclonine
 48 49  0  0  0  0  0  0  0  0999 V2000
    7.4992   -0.1861    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912   -0.5081    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -1.5944    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -1.0486   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    0.0778   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648    0.3642   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757    1.6682   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742    1.9476   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.0275   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.3573   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    2.5385   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    0.3436    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.9884    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.1349    1.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    0.8541    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5236    0.2753    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993   -0.0421   -0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -1.0607   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084   -1.1230    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.2489   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.5759   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    0.4778   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299    0.2700    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9312   -1.1279   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674   -0.8877    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    0.3941    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1818   -2.4539    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -1.9008    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884   -0.8519   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7159   -1.8900   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375    2.3992   -1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    2.9546   -1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -0.0387    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.4692   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    1.8312    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.4726   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    0.7830    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    1.9080    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9114   -0.6211    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3412    1.0266    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9727   -0.4406   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    0.8525   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -2.0466   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.8321   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -1.6348    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -1.7658    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.0083    0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.5896   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  2  0
 21  6  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone	ChEBI
2-(1-Piperidyl)ethyl p-butoxyphenyl ketone	ChEBI
3-Piperidino-4'-butoxypropiophenone	ChEBI
4'-Butoxy-3-piperidinopropiophenone	ChEBI
4-Butoxy-beta-piperidinopropiophenone	ChEBI
4-N-Butoxy-beta-(1-piperidyl)propiophenone	ChEBI
Diclonina	ChEBI
Dycloninum	ChEBI
4-Butoxy-b-piperidinopropiophenone	Generator
4-Butoxy-β-piperidinopropiophenone	Generator
4-N-Butoxy-b-(1-piperidyl)propiophenone	Generator
4-N-Butoxy-β-(1-piperidyl)propiophenone	Generator
Sucrets	HMDB
Tanac	HMDB
Dyclone	HMDB
Dyclonine hydrochloride	HMDB
Dyclonine HCL	HMDB

Chemical Formula

C₁₈H₂₇NO₂

Average Molecular Weight

289.4125

Monoisotopic Molecular Weight

289.204179113

IUPAC Name

1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one

Traditional Name

dyclonine

CAS Registry Number

586-60-7

SMILES

CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1

InChI Identifier

InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3

InChI Key

BZEWSEKUUPWQDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenoxy compound
Benzoyl
Phenol ether
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Beta-aminoketone
Piperidine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:4724 )
aromatic ketone (CHEBI:4724 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014783)
Membrane (HMDB: HMDB0014783)

Source

Exogenous

Exogenous (HMDB: HMDB0014783)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.046 g/L	Not Available
LogP	3.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	4.11	ALOGPS
logP	3.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.88	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	87.07 m³·mol⁻¹	ChemAxon
Polarizability	35.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	169.898	31661259
DarkChem	[M-H]-	168.824	31661259
DeepCCS	[M+H]+	175.134	30932474
DeepCCS	[M-H]-	172.776	30932474
DeepCCS	[M-2H]-	205.661	30932474
DeepCCS	[M+Na]+	181.227	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	174.5	32859911
AllCCS	[M+Na]+	175.3	32859911
AllCCS	[M-H]-	174.4	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	175.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.91 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8744 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1743.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	465.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	477.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	328.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1087.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	418.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1352.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	504.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	323.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	13.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dyclonine	CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1	3001.8	Standard polar	33892256
Dyclonine	CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1	2361.1	Standard non polar	33892256
Dyclonine	CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1	2407.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dyclonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-9440000000-a86aac6d96e16aac8d02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dyclonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 10V, Positive-QTOF	splash10-0006-2190000000-c5e926d926da3f6e3387	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 20V, Positive-QTOF	splash10-0a4j-9550000000-f1734edb24416808a478	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 40V, Positive-QTOF	splash10-0a4i-9100000000-ff38128b39bd16ebc42f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 10V, Negative-QTOF	splash10-000i-0090000000-0e2e4e5faddcfc83f176	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 20V, Negative-QTOF	splash10-001i-4290000000-9b6e8d8e9f7264d8fc3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 40V, Negative-QTOF	splash10-001i-9410000000-199b90aa399041a2e422	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 10V, Positive-QTOF	splash10-0006-0090000000-dab0be3d01712a81a544	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 20V, Positive-QTOF	splash10-0006-3190000000-98054ac06c2da05754e9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 40V, Positive-QTOF	splash10-0002-9200000000-6e97375e29bf89aba1e8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 10V, Negative-QTOF	splash10-000i-0090000000-f9f84a09fd9aec881723	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 20V, Negative-QTOF	splash10-000i-0290000000-c1c0c098612ca42e1f5a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dyclonine 40V, Negative-QTOF	splash10-0081-0910000000-ebee0fba4bb1c6af25df	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00645	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00645	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00645

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3068

KEGG Compound ID

C07881

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dyclonine

METLIN ID

Not Available

PubChem Compound

3180

PDB ID

Not Available

ChEBI ID

4724

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Sodium channel protein type 10 subunit alpha

General function:: Involved in ion channel activity
Specific function:: This protein mediates the voltage-dependent sodium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a sodium-selective channel through which sodium ions may pass in accordance with their electrochemical gradient. It is a tetrodotoxin-resistant sodium channel isoform. Its electrophysiological properties vary depending on the type of the associated beta subunits (in vitro). Plays a role in neuropathic pain mechanisms
Gene Name:: SCN10A
Uniprot ID:: Q9Y5Y9
Molecular weight:: 220623.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Roghani S, Duperon DF, Barcohana N: Evaluating the efficacy of commonly used topical anesthetics. Pediatr Dent. 1999 May-Jun;21(3):197-200. [PubMed:10355012 ]
Tella SR, Goldberg SR: Monoamine transporter and sodium channel mechanisms in the rapid pressor response to cocaine. Pharmacol Biochem Behav. 1998 Feb;59(2):305-12. [PubMed:9476974 ]

Showing metabocard for Dyclonine (HMDB0014783)

MOL for HMDB0014783 (Dyclonine)

3D MOL for HMDB0014783 (Dyclonine)

3D SDF for HMDB0014783 (Dyclonine)

3D-SDF for HMDB0014783 (Dyclonine)

PDB for HMDB0014783 (Dyclonine)

3D PDB for HMDB0014783 (Dyclonine)

SMILES for HMDB0014783 (Dyclonine)

INCHI for HMDB0014783 (Dyclonine)

Structure for HMDB0014783 (Dyclonine)

3D Structure for HMDB0014783 (Dyclonine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References