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Showing metabocard for 2-(Ethylamino)-4,5-dihydroxybenzamide (HMDB0032852)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:16 UTC
Update Date2023-02-21 17:22:41 UTC
HMDB IDHMDB0032852
Secondary Accession Numbers
  • HMDB32852
Metabolite Identification
Common Name2-(Ethylamino)-4,5-dihydroxybenzamide
Description2-(Ethylamino)-4,5-dihydroxybenzamide belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring. 2-(Ethylamino)-4,5-dihydroxybenzamide has been detected, but not quantified in, herbs and spices. This could make 2-(ethylamino)-4,5-dihydroxybenzamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Ethylamino)-4,5-dihydroxybenzamide.
Structure
Data?1677000161
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)


  Mrv0541 02241218392D          

 14 14  0  0  0  0            999 V2000
    1.5737   -0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    1.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    1.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

HMDB0032852
     RDKit          3D
2-(Ethylamino)-4,5-dihydroxybenzamide
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.9657   -1.1572    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -0.2934   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.6848   -0.5320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.2332   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.1322   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -1.6247   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -3.0023   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.7856    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -1.2715    0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.5559    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    1.0563   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    2.4901    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    3.2891    0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    3.0737    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -2.2331    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -0.9507    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -0.8137    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.2712   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.9346   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.6600   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.7852   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -3.4418   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -2.2368    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    1.2111    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    3.9429    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    3.1945   -0.1409 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)


  Mrv0541 02241218392D          

 14 14  0  0  0  0            999 V2000
    1.5737   -0.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718    1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316    1.0734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -0.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    1.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9346   -1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    0.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032852

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1=CC(O)=C(O)C=C1C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O3/c1-2-11-6-4-8(13)7(12)3-5(6)9(10)14/h3-4,11-13H,2H2,1H3,(H2,10,14)

> <INCHI_KEY>
VAWDXOCBSZJIEL-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O3

> <MOLECULAR_WEIGHT>
196.2032

> <EXACT_MASS>
196.08479226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.748980277953084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-4,5-dihydroxybenzamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.696341549

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.655126973174934

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.790132507409677

> <JCHEM_PKA_STRONGEST_BASIC>
3.987211336926832

> <JCHEM_POLAR_SURFACE_AREA>
95.58000000000001

> <JCHEM_REFRACTIVITY>
54.040600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethylamino)-4,5-dihydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

HMDB0032852
     RDKit          3D
2-(Ethylamino)-4,5-dihydroxybenzamide
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.9657   -1.1572    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -0.2934   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.6848   -0.5320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    0.2332   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.1322   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -1.6247   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -3.0023   -0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -0.7856    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -1.2715    0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.5559    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    1.0563   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    2.4901    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691    3.2891    0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    3.0737    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0315   -2.2331    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263   -0.9507    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860   -0.8137    1.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.2712   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -0.9346   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.6600   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -1.7852   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -3.4418   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -2.2368    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    1.2111    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    3.9429    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    3.1945   -0.1409 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       2.938  -0.305   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.706  -1.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.321  -0.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.067  -1.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.296  -0.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.296   1.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.067   2.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.321   1.234   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.552   2.004   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -3.682  -1.075   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.682   2.004   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.745  -2.614   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.912   1.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.682   2.614   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   13                                                       
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    2                                                            
CONECT   13    9   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

COMPND    HMDB0032852
HETATM    1  C1  UNL     1       2.966  -1.157   0.459  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.755  -0.293  -0.767  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.677   0.685  -0.532  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.348   0.233  -0.316  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.057  -1.132  -0.428  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.223  -1.625  -0.246  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.436  -3.002  -0.375  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.272  -0.786   0.056  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.562  -1.271   0.240  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.993   0.556   0.167  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.699   1.056  -0.016  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.516   2.490   0.136  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.669   3.289   0.446  1.00  0.00           N  
HETATM   14  O3  UNL     1       0.583   3.074   0.015  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.031  -2.233   0.242  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.126  -0.951   1.177  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.886  -0.814   1.007  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.687   0.271  -0.940  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.493  -0.935  -1.644  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.995   1.660  -0.551  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.877  -1.785  -0.670  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.308  -3.442  -0.263  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.810  -2.237   0.169  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.836   1.211   0.408  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.642   3.943   1.243  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.514   3.194  -0.141  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20
CONECT    4    5    5   11
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    7   22
CONECT    8    9   10
CONECT    9   23
CONECT   10   11   11   24
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   25   26
END
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SMILES for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

CCNC1=CC(O)=C(O)C=C1C(N)=O
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INCHI for HMDB0032852 (2-(Ethylamino)-4,5-dihydroxybenzamide)

InChI=1S/C9H12N2O3/c1-2-11-6-4-8(13)7(12)3-5(6)9(10)14/h3-4,11-13H,2H2,1H3,(H2,10,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(ethylamino)-4,5-Dihydroxybenzamide, 9ciHMDB
2-(Ethylamino)-4,5-dihydroxybenzene-1-carboximidateGenerator
Chemical FormulaC9H12N2O3
Average Molecular Weight196.2032
Monoisotopic Molecular Weight196.08479226
IUPAC Name2-(ethylamino)-4,5-dihydroxybenzamide
Traditional Name2-(ethylamino)-4,5-dihydroxybenzamide
CAS Registry Number127793-87-7
SMILES
CCNC1=CC(O)=C(O)C=C1C(N)=O
InChI Identifier
InChI=1S/C9H12N2O3/c1-2-11-6-4-8(13)7(12)3-5(6)9(10)14/h3-4,11-13H,2H2,1H3,(H2,10,14)
InChI KeyVAWDXOCBSZJIEL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAnthranilamides
Alternative Parents
Substituents
  • Aminobenzamide
  • Anthranilamide
  • Aminobenzoic acid or derivatives
  • 2-aminobenzamide
  • P-aminophenol
  • M-aminophenol
  • Aminophenol
  • Benzoyl
  • Catechol
  • Phenylalkylamine
  • Aniline or substituted anilines
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Secondary aliphatic/aromatic amine
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Secondary amine
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1612 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.34 g/LALOGPS
logP0.63ALOGPS
logP0.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)8.79ChemAxon
pKa (Strongest Basic)3.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area95.58 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.04 m³·mol⁻¹ChemAxon
Polarizability19.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.6731661259
DarkChem[M-H]-142.04331661259
DeepCCS[M+H]+146.40930932474
DeepCCS[M-H]-144.05130932474
DeepCCS[M-2H]-178.91630932474
DeepCCS[M+Na]+154.5130932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.432859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-143.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 2.16 minutes32390414
Predicted by Siyang on May 30, 20229.7991 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.6 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid186.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid682.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid278.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid68.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid148.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid41.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid273.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid267.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)601.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid619.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid58.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid813.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid175.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid191.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate546.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA439.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water313.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Ethylamino)-4,5-dihydroxybenzamideCCNC1=CC(O)=C(O)C=C1C(N)=O3289.9Standard polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamideCCNC1=CC(O)=C(O)C=C1C(N)=O2152.0Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamideCCNC1=CC(O)=C(O)C=C1C(N)=O2125.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #1CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(N)=O2129.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #2CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(N)=O2103.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #3CCNC1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C2183.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TMS,isomer #4CCN(C1=CC(O)=C(O)C=C1C(N)=O)[Si](C)(C)C2093.2Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #1CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(N)=O2153.8Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #2CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C2154.4Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #3CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(N)=O)[Si](C)(C)C2079.8Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #4CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C2153.8Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #5CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(N)=O)[Si](C)(C)C2076.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #6CCN(C1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C2139.3Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TMS,isomer #7CCNC1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2255.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #1CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C2230.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #1CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C2218.6Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #2CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(N)=O)[Si](C)(C)C2134.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #2CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(N)=O)[Si](C)(C)C2144.2Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #3CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C2148.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #3CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C2333.7Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #4CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2219.7Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #4CCNC1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2299.8Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #5CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C2154.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #5CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C2345.5Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #6CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2216.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #6CCNC1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2304.7Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #7CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2224.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TMS,isomer #7CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2392.7Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #1CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C2244.7Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #1CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N[Si](C)(C)C)[Si](C)(C)C2214.9Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #2CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2299.9Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #2CCNC1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C2225.8Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #3CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2193.3Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #3CCN(C1=CC(O[Si](C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2327.0Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #4CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2195.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TMS,isomer #4CCN(C1=CC(O)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2350.8Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TMS,isomer #1CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2286.3Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TMS,isomer #1CCN(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2223.8Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #1CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(N)=O2403.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #2CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O2374.9Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #3CCNC1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C2462.0Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,1TBDMS,isomer #4CCN(C1=CC(O)=C(O)C=C1C(N)=O)[Si](C)(C)C(C)(C)C2369.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #1CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O2663.7Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #2CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C2658.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #3CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(N)=O)[Si](C)(C)C(C)(C)C2621.3Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #4CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C2650.4Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #5CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O)[Si](C)(C)C(C)(C)C2606.5Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #6CCN(C1=CC(O)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2657.6Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,2TBDMS,isomer #7CCNC1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2740.0Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #1CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C2892.5Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #1CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C2839.5Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #2CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O)[Si](C)(C)C(C)(C)C2798.3Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #2CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(N)=O)[Si](C)(C)C(C)(C)C2711.5Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #3CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2833.0Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #3CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2875.3Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #4CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2916.3Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #4CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2899.4Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #5CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2831.3Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #5CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2876.4Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #6CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2909.5Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #6CCNC1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2897.8Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #7CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2893.9Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,3TBDMS,isomer #7CCN(C1=CC(O)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2932.9Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #1CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3038.7Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #1CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2895.9Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #2CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3146.2Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #2CCNC1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2983.0Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #3CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3063.8Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #3CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3043.2Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #4CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3058.7Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,4TBDMS,isomer #4CCN(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3044.0Standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TBDMS,isomer #1CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3255.1Semi standard non polar33892256
2-(Ethylamino)-4,5-dihydroxybenzamide,5TBDMS,isomer #1CCN(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3040.9Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010829
KNApSAcK IDC00056781
Chemspider ID8505756
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10330295
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1832111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .