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Showing metabocard for 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide (HMDB0038336)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:37:43 UTC
Update Date2023-02-21 17:26:30 UTC
HMDB IDHMDB0038336
Secondary Accession Numbers
  • HMDB38336
Metabolite Identification
Common Name2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide
Description2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide has been detected, but not quantified in, herbs and spices. This could make 2-hydroxy-3-(3,4-dihydroxyphenyl)propanamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide.
Structure
Data?1677000390
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)


  Mrv0541 02241210112D          

 14 14  0  0  0  0            999 V2000
   -0.7129   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)

HMDB0038336
     RDKit          3D
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.4060   -0.2220    1.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.3409    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    0.4175    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.8291   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    0.6424   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.0117   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.0134   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    0.9393   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    0.8982   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.0770    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.0903    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -1.0121    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.9932    1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.9606    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.2857    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -1.1887    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    1.9198   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.3936   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.3410   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.0372   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.7005   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.6660   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    0.6014    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -2.6784    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.7414    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)


  Mrv0541 02241210112D          

 14 14  0  0  0  0            999 V2000
   -0.7129   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  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
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038336

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C(O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)

> <INCHI_KEY>
UZRUFOMXLWRIQS-UHFFFAOYSA-N

> <FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.951693091982733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-hydroxypropanamide

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-0.2295764073333334

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.588155470712486

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.283040690996055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.62771406144107

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
49.2428

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-hydroxypropanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)

HMDB0038336
     RDKit          3D
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.4060   -0.2220    1.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    0.3409    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    0.4175    1.5224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652    0.8291   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    0.6424   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.0117   -1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.0134   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    0.9393   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    0.8982   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9367   -0.0770    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941   -0.0903    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -1.0121    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.9932    1.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.9606    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.2857    1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -1.1887    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    1.9198   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    0.3936   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    0.3410   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.0372   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    1.7005   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.6660   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    0.6014    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -2.6784    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.7414    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)

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  C   UNK     0      -1.331  -0.769   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.331  -2.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.003  -3.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.333  -2.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.333  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.003  -0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.003   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.003  -4.623   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.669  -3.081   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.331   2.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.331   3.852   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.669   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.669   4.623   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.003   4.623   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)

COMPND    HMDB0038336
HETATM    1  N1  UNL     1      -3.406  -0.222   1.033  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.163   0.341   0.671  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.247   0.418   1.522  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.965   0.829  -0.704  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.151   0.642  -1.418  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.919   0.012  -1.405  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.403   0.013  -0.789  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.386   0.939  -1.075  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.623   0.898  -0.472  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.937  -0.077   0.451  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.194  -0.090   1.041  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.970  -1.012   0.751  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.291  -1.993   1.682  1.00  0.00           O  
HETATM   14  C9  UNL     1       0.720  -0.961   0.134  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.127   0.286   1.590  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.614  -1.189   0.731  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.763   1.920  -0.748  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.966   0.394  -2.359  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.847   0.341  -2.470  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.290  -1.037  -1.444  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.124   1.701  -1.803  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.328   1.666  -0.759  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.871   0.601   0.802  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.580  -2.678   1.901  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.033  -1.741   0.436  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3    4
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8    8   14
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   12
CONECT   11   23
CONECT   12   13   14   14
CONECT   13   24
CONECT   14   25
END
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SMILES for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)

NC(=O)C(O)CC1=CC(O)=C(O)C=C1
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INCHI for HMDB0038336 (2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide)

InChI=1S/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(3,4-Dihydroxyphenyl)lactamideHMDB
3-(3,4-Dihydroxyphenyl)-2-hydroxypropanimidateGenerator
Chemical FormulaC9H11NO4
Average Molecular Weight197.1879
Monoisotopic Molecular Weight197.068807845
IUPAC Name3-(3,4-dihydroxyphenyl)-2-hydroxypropanamide
Traditional Name3-(3,4-dihydroxyphenyl)-2-hydroxypropanamide
CAS Registry NumberNot Available
SMILES
NC(=O)C(O)CC1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C9H11NO4/c10-9(14)8(13)4-5-1-2-6(11)7(12)3-5/h1-3,8,11-13H,4H2,(H2,10,14)
InChI KeyUZRUFOMXLWRIQS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.96 g/LALOGPS
logP-0.69ALOGPS
logP-0.23ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.28ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area103.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.24 m³·mol⁻¹ChemAxon
Polarizability18.95 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]+144.11231661259
DarkChem[M-H]-139.40431661259
DeepCCS[M+H]+143.97930932474
DeepCCS[M-H]-141.58430932474
DeepCCS[M-2H]-175.66330932474
DeepCCS[M+Na]+150.20430932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-141.232859911
AllCCS[M+Na-2H]-141.832859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamideNC(=O)C(O)CC1=CC(O)=C(O)C=C13508.5Standard polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamideNC(=O)C(O)CC1=CC(O)=C(O)C=C12112.1Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamideNC(=O)C(O)CC1=CC(O)=C(O)C=C12071.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TMS,isomer #1C[Si](C)(C)OC(CC1=CC=C(O)C(O)=C1)C(N)=O2136.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TMS,isomer #2C[Si](C)(C)OC1=CC(CC(O)C(N)=O)=CC=C1O2103.5Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TMS,isomer #3C[Si](C)(C)OC1=CC=C(CC(O)C(N)=O)C=C1O2122.2Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TMS,isomer #4C[Si](C)(C)NC(=O)C(O)CC1=CC=C(O)C(O)=C12180.6Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C)C(N)=O)C=C1O2109.0Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TMS,isomer #2C[Si](C)(C)OC1=CC(CC(O[Si](C)(C)C)C(N)=O)=CC=C1O2069.3Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C2119.8Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TMS,isomer #4C[Si](C)(C)OC1=CC=C(CC(O)C(N)=O)C=C1O[Si](C)(C)C2120.8Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TMS,isomer #5C[Si](C)(C)NC(=O)C(O)CC1=CC=C(O)C(O[Si](C)(C)C)=C12103.2Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TMS,isomer #6C[Si](C)(C)NC(=O)C(O)CC1=CC=C(O[Si](C)(C)C)C(O)=C12112.9Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TMS,isomer #7C[Si](C)(C)N(C(=O)C(O)CC1=CC=C(O)C(O)=C1)[Si](C)(C)C2272.4Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C)C(N)=O)C=C1O[Si](C)(C)C2125.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TMS,isomer #2C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C2084.5Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TMS,isomer #3C[Si](C)(C)NC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C2060.9Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TMS,isomer #4C[Si](C)(C)OC(CC1=CC=C(O)C(O)=C1)C(=O)N([Si](C)(C)C)[Si](C)(C)C2227.9Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TMS,isomer #5C[Si](C)(C)NC(=O)C(O)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12123.7Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TMS,isomer #6C[Si](C)(C)OC1=CC(CC(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O2150.8Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TMS,isomer #7C[Si](C)(C)OC1=CC=C(CC(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O2177.7Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #1C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C2149.3Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #1C[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C2132.0Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O2212.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #2C[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O2270.9Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #3C[Si](C)(C)OC1=CC(CC(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O2183.0Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #3C[Si](C)(C)OC1=CC(CC(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O2297.0Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(CC(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C2223.2Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TMS,isomer #4C[Si](C)(C)OC1=CC=C(CC(O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C2208.5Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C2299.8Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,5TMS,isomer #1C[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C2271.8Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CC1=CC=C(O)C(O)=C1)C(N)=O2391.3Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CC(O)C(N)=O)=CC=C1O2368.6Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)C(N)=O)C=C1O2373.0Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)C(O)CC1=CC=C(O)C(O)=C12437.9Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(N)=O)C=C1O2624.6Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(N)=O)=CC=C1O2584.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C2612.2Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)C(N)=O)C=C1O[Si](C)(C)C(C)(C)C2601.3Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(O)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C12617.6Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)C(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C12662.6Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(=O)C(O)CC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C2664.7Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(N)=O)C=C1O[Si](C)(C)C(C)(C)C2823.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C2862.3Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C2809.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CC1=CC=C(O)C(O)=C1)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2890.9Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C12888.8Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC(CC(O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O2896.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O2947.2Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(CC1=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)C3075.8Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(CC1=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)C2900.9Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3154.6Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O3052.5Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3103.8Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=CC(CC(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O3079.7Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3170.9Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2996.9Standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3356.1Semi standard non polar33892256
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O[Si](C)(C)C(C)(C)C)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C3160.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-b1a006ce652c4fc1fd392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide GC-MS (3 TMS) - 70eV, Positivesplash10-006x-6019000000-1caf5553957b751635be2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 10V, Positive-QTOFsplash10-000t-0900000000-447adb315181e23896272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 20V, Positive-QTOFsplash10-01q9-0900000000-2ded92a49c7d2b3c70f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 40V, Positive-QTOFsplash10-0kmi-9800000000-a41e7ea55d95447422472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 10V, Negative-QTOFsplash10-0002-2900000000-80c16a8d18351f6e43032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 20V, Negative-QTOFsplash10-0uki-4900000000-30891b19e51b1eb66b062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 40V, Negative-QTOFsplash10-0006-9300000000-ca07a8ba4c5973701c372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 10V, Positive-QTOFsplash10-000b-0900000000-3511e75d5a382b89b0c32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 20V, Positive-QTOFsplash10-00dj-3900000000-785e03ed998afe982cc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 40V, Positive-QTOFsplash10-0aou-9500000000-21200169d71070d824cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 10V, Negative-QTOFsplash10-006t-1900000000-a69f984a73c7fda24de52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 20V, Negative-QTOFsplash10-006x-9600000000-811bf9b67a72813d48992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 40V, Negative-QTOFsplash10-0006-9400000000-3cb90d929990bff4eb262021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB017671
KNApSAcK IDNot Available
Chemspider ID8211158
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10035593
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .