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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:11 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029876

Secondary Accession Numbers

HMDB29876

Metabolite Identification

Common Name

Paucine

Description

Paucine belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Paucine has been detected, but not quantified in, a few different foods, such as avocados (Persea americana), eggplants (Solanum melongena), and fruits. This could make paucine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Paucine.

Structure

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

HMDB0029876
     RDKit          3D
Paucine
 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2278   -1.1615    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.3218   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    0.0839    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.9508    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    0.2808   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    1.1668   -1.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.8740   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.2832   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.7815   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.6727   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    0.7093   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.0306    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.9965    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -1.3407    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -2.3512    1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -0.6630   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.0394   -1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.3291   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.9063    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -1.1254   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.5430   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -0.9561   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    0.6887    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.7980    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.2029    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    1.8795   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.0727   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -0.6823   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.1983   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.6702   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.5217   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.2760    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.5105    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3500   -2.6271    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -0.5959   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.8230   -1.9108 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
M  END

  Mrv0541 05061304532D          

 18 18  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029876

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCC\N=C(/O)\C=C/C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4-

> <INCHI_KEY>
KTZNZCYTXQYEHT-XQRVVYSFSA-N

> <FORMULA>
C13H18N2O3

> <MOLECULAR_WEIGHT>
250.2936

> <EXACT_MASS>
250.131742452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.7994836975134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.5541346827587444

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.242955959116387

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.746129187271255

> <JCHEM_PKA_STRONGEST_BASIC>
12.6924592097389

> <JCHEM_POLAR_SURFACE_AREA>
99.07000000000001

> <JCHEM_REFRACTIVITY>
71.72210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029876
     RDKit          3D
Paucine
 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2278   -1.1615    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.3218   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    0.0839    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.9508    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    0.2808   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    1.1668   -1.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.8740   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.2832   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.7815   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.6727   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    0.7093   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.0306    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.9965    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -1.3407    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -2.3512    1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -0.6630   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.0394   -1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.3291   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.9063    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -1.1254   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.5430   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -0.9561   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    0.6887    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.7980    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.2029    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    1.8795   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.0727   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -0.6823   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.1983   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.6702   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.5217   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.2760    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.5105    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3500   -2.6271    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -0.5959   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.8230   -1.9108 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
M  END

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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -14.671   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    8                                                       
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   13                                                       
CONECT    7    1   14                                                       
CONECT    8    2   15                                                       
CONECT    9   10   12                                                       
CONECT   10    3    4    9                                                  
CONECT   11    5   12   16                                                  
CONECT   12    9   11   17                                                  
CONECT   13    6   15   18                                                  
CONECT   14    7                                                            
CONECT   15    8   13                                                       
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0029876
HETATM    1  N1  UNL     1       6.228  -1.162   0.348  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.181  -0.322  -0.200  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.206   0.084   0.886  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.104   0.951   0.379  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.274   0.281  -0.694  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.222   1.167  -1.147  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.047   0.874  -0.900  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.205  -0.283  -0.217  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.047   1.781  -1.382  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.310   1.673  -1.174  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.060   0.709  -0.443  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.721   0.031   0.668  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.509  -0.996   1.224  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.695  -1.341   0.619  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.481  -2.351   1.157  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.081  -0.663  -0.524  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.286  -1.039  -1.102  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.285   0.329  -1.033  1.00  0.00           C  
HETATM   19  H1  UNL     1       6.403  -0.906   1.328  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.096  -1.125  -0.208  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.645   0.543  -0.675  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.600  -0.956  -0.921  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.794   0.689   1.617  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.847  -0.798   1.446  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.448   1.203   1.235  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.535   1.880  -0.031  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.923   0.073  -1.561  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.859  -0.682  -0.326  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.364  -1.198  -0.637  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.728   2.670  -1.994  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.897   2.522  -1.680  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.853   0.276   1.277  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.186  -1.511   2.117  1.00  0.00           H  
HETATM   34  H16 UNL     1      -6.350  -2.627   0.742  1.00  0.00           H  
HETATM   35  H17 UNL     1      -6.639  -0.596  -1.937  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.619   0.823  -1.911  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   18
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   15   16
CONECT   15   34
CONECT   16   17   18   18
CONECT   17   35
CONECT   18   36
END

HMDB0029876
     RDKit          3D
Paucine
 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2278   -1.1615    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -0.3218   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058    0.0839    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.9508    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    0.2808   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    1.1668   -1.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473    0.8740   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.2832   -0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    1.7815   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.6727   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    0.7093   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    0.0306    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -0.9965    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -1.3407    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4813   -2.3512    1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -0.6630   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2857   -1.0394   -1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    0.3291   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.9063    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -1.1254   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.5430   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -0.9561   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942    0.6887    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469   -0.7980    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.2029    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    1.8795   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.0727   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -0.6823   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.1983   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    2.6702   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    2.5217   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.2760    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864   -1.5105    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3500   -2.6271    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -0.5959   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.8230   -1.9108 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 11  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2E)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide	HMDB
(2E)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide	HMDB
Caffeoylputrescine	HMDB
N-(3,4-Dihydroxycinnamoyl)-1,4-butanediamine	HMDB
N-(4-Aminobutyl)-3,4-dihydroxy-(e)-cinnamamide	HMDB
N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)-2-propanamide, 9ci	HMDB
N-Caffeoylputrescine	HMDB
(2Z)-N-(4-Aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₁₃H₁₈N₂O₃

Average Molecular Weight

250.2936

Monoisotopic Molecular Weight

250.131742452

IUPAC Name

(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid

Traditional Name

(Z,2Z)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)propa-2-enimidic acid

CAS Registry Number

29554-26-5

SMILES

NCCCC\N=C(/O)\C=C/C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4-

InChI Key

KTZNZCYTXQYEHT-XQRVVYSFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029876)
Cytoplasm (HMDB: HMDB0029876)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029876)

Source

Endogenous

Endogenous (HMDB: HMDB0029876)

Plant

Plant (HMDB: HMDB0029876)

Exogenous

Food

Food (HMDB: HMDB0029876)

Vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029876)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2295 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	0.63	ALOGPS
logP	-0.55	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	12.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	71.72 m³·mol⁻¹	ChemAxon
Polarizability	27.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.84	30932474
DeepCCS	[M-H]-	166.483	30932474
DeepCCS	[M-2H]-	199.368	30932474
DeepCCS	[M+Na]+	174.934	30932474
AllCCS	[M+H]+	157.0	32859911
AllCCS	[M+H-H2O]+	153.6	32859911
AllCCS	[M+NH4]+	160.2	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	161.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Paucine	NCCCC\N=C(/O)\C=C/C1=CC(O)=C(O)C=C1	3887.9	Standard polar	33892256
Paucine	NCCCC\N=C(/O)\C=C/C1=CC(O)=C(O)C=C1	2836.0	Standard non polar	33892256
Paucine	NCCCC\N=C(/O)\C=C/C1=CC(O)=C(O)C=C1	2763.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Paucine,1TMS,isomer #1	C[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O)=C1)=N\CCCCN	2626.4	Semi standard non polar	33892256
Paucine,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C\C(O)=N\CCCCN)=CC=C1O	2601.4	Semi standard non polar	33892256
Paucine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN)C=C1O	2616.0	Semi standard non polar	33892256
Paucine,1TMS,isomer #4	C[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O)C(O)=C1	2798.9	Semi standard non polar	33892256
Paucine,2TMS,isomer #1	C[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCCN	2609.0	Semi standard non polar	33892256
Paucine,2TMS,isomer #2	C[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCCN	2603.7	Semi standard non polar	33892256
Paucine,2TMS,isomer #3	C[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O)C(O)=C1)O[Si](C)(C)C	2739.6	Semi standard non polar	33892256
Paucine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN)C=C1O[Si](C)(C)C	2601.2	Semi standard non polar	33892256
Paucine,2TMS,isomer #5	C[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1	2676.8	Semi standard non polar	33892256
Paucine,2TMS,isomer #6	C[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1	2689.0	Semi standard non polar	33892256
Paucine,2TMS,isomer #7	C[Si](C)(C)N(CCCC/N=C(O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C	2875.6	Semi standard non polar	33892256
Paucine,3TMS,isomer #1	C[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCCN	2636.1	Semi standard non polar	33892256
Paucine,3TMS,isomer #2	C[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	2685.0	Semi standard non polar	33892256
Paucine,3TMS,isomer #3	C[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2676.4	Semi standard non polar	33892256
Paucine,3TMS,isomer #4	C[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O)=C1)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C	2878.3	Semi standard non polar	33892256
Paucine,3TMS,isomer #5	C[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2683.8	Semi standard non polar	33892256
Paucine,3TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C\C(O)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2823.8	Semi standard non polar	33892256
Paucine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O	2825.1	Semi standard non polar	33892256
Paucine,4TMS,isomer #1	C[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2739.7	Semi standard non polar	33892256
Paucine,4TMS,isomer #1	C[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2782.9	Standard non polar	33892256
Paucine,4TMS,isomer #2	C[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C	2869.6	Semi standard non polar	33892256
Paucine,4TMS,isomer #2	C[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C)C(O)=C1)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C	2952.5	Standard non polar	33892256
Paucine,4TMS,isomer #3	C[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C	2872.1	Semi standard non polar	33892256
Paucine,4TMS,isomer #3	C[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O[Si](C)(C)C)=C1)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C	2960.0	Standard non polar	33892256
Paucine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2861.3	Semi standard non polar	33892256
Paucine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	2905.9	Standard non polar	33892256
Paucine,5TMS,isomer #1	C[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C	2952.7	Semi standard non polar	33892256
Paucine,5TMS,isomer #1	C[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)=N\CCCCN([Si](C)(C)C)[Si](C)(C)C	2849.9	Standard non polar	33892256
Paucine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O)=C1)=N\CCCCN	2910.0	Semi standard non polar	33892256
Paucine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(O)=N\CCCCN)=CC=C1O	2853.4	Semi standard non polar	33892256
Paucine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN)C=C1O	2877.3	Semi standard non polar	33892256
Paucine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O)C(O)=C1	3041.1	Semi standard non polar	33892256
Paucine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCCN	3162.8	Semi standard non polar	33892256
Paucine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCCN	3140.9	Semi standard non polar	33892256
Paucine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	3269.9	Semi standard non polar	33892256
Paucine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN)C=C1O[Si](C)(C)C(C)(C)C	3123.4	Semi standard non polar	33892256
Paucine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	3160.6	Semi standard non polar	33892256
Paucine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	3183.2	Semi standard non polar	33892256
Paucine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCCC/N=C(O)/C=C\C1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C	3314.4	Semi standard non polar	33892256
Paucine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCCN	3400.1	Semi standard non polar	33892256
Paucine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	3435.3	Semi standard non polar	33892256
Paucine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3413.5	Semi standard non polar	33892256
Paucine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O)=C1)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3593.2	Semi standard non polar	33892256
Paucine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC/N=C(O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3419.7	Semi standard non polar	33892256
Paucine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C(O)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3514.3	Semi standard non polar	33892256
Paucine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3525.8	Semi standard non polar	33892256
Paucine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3639.6	Semi standard non polar	33892256
Paucine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC/N=C(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	3489.4	Standard non polar	33892256
Paucine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3786.5	Semi standard non polar	33892256
Paucine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3646.4	Standard non polar	33892256
Paucine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3774.7	Semi standard non polar	33892256
Paucine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3655.7	Standard non polar	33892256
Paucine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3764.4	Semi standard non polar	33892256
Paucine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C\C(O)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3640.4	Standard non polar	33892256
Paucine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4029.1	Semi standard non polar	33892256
Paucine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)=N\CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3660.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Paucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q9-9710000000-83e750853026126b3eae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paucine GC-MS (3 TMS) - 70eV, Positive	splash10-0ue9-7006900000-fde5744144b4802e0811	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Paucine 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 - Paucine 10V, Positive-QTOF	splash10-0019-9160000000-ca008be3a6368fda476b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 20V, Positive-QTOF	splash10-0079-9100000000-fe38c7990c4a88bc0993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 40V, Positive-QTOF	splash10-05fr-9100000000-34629f1c0162d7f84985	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 10V, Negative-QTOF	splash10-0002-1290000000-6e558b4b21a5ac0393a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 20V, Negative-QTOF	splash10-01rb-5960000000-ea3a5da9464b5421a436	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 40V, Negative-QTOF	splash10-0006-9400000000-99fa8fe91e106b64249c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 10V, Positive-QTOF	splash10-0udi-0090000000-ff1daeeaa5b95133695a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 20V, Positive-QTOF	splash10-0002-1590000000-dde974faae7120ad783c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 40V, Positive-QTOF	splash10-00dr-4900000000-3d14b43a0d7e93a7a6e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 10V, Negative-QTOF	splash10-000t-0290000000-f73636a887a20e978dbc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 20V, Negative-QTOF	splash10-000i-1910000000-35af733e55fca776832c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Paucine 40V, Negative-QTOF	splash10-0019-3900000000-8f1473c177e4fd4fa3b1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750921

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Paucine (HMDB0029876)

MOL for HMDB0029876 (Paucine)

3D MOL for HMDB0029876 (Paucine)

3D SDF for HMDB0029876 (Paucine)

3D-SDF for HMDB0029876 (Paucine)

PDB for HMDB0029876 (Paucine)

3D PDB for HMDB0029876 (Paucine)

SMILES for HMDB0029876 (Paucine)

INCHI for HMDB0029876 (Paucine)

Structure for HMDB0029876 (Paucine)

3D Structure for HMDB0029876 (Paucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra