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Showing metabocard for 2-(1,2-Diamino-1-propenyl)phenol (HMDB0034900)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:49:45 UTC
Update Date2023-02-21 17:24:29 UTC
HMDB IDHMDB0034900
Secondary Accession Numbers
  • HMDB34900
Metabolite Identification
Common Name2-(1,2-Diamino-1-propenyl)phenol
Description2-(1,2-Diamino-1-propenyl)phenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 2-(1,2-Diamino-1-propenyl)phenol has been detected, but not quantified in, crustaceans. This could make 2-(1,2-diamino-1-propenyl)phenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(1,2-Diamino-1-propenyl)phenol.
Structure
Data?1677000269
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)


  Mrv0541 02241220182D          

 12 12  0  0  0  0            999 V2000
   -1.7854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.2375    0.0000 O   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
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

HMDB0034900
     RDKit          3D
2-(1,2-Diamino-1-propenyl)phenol
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.8840   -1.3882    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.0227    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.6070   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.6951   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.0700   -0.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.1830    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.4626    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.9634    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.8351    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.1897   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.3103   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.9569   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -1.5991    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -1.8663    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -1.9642   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.5635    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.0474   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    2.3362   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    2.7935    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.5736    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -1.4727    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.2310    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.0859   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.0465   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)


  Mrv0541 02241220182D          

 12 12  0  0  0  0            999 V2000
   -1.7854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.2375    0.0000 O   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
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034900

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(N)=C(\N)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/b9-6-

> <INCHI_KEY>
OULZGBBYEVBHQQ-TWGQIWQCSA-N

> <FORMULA>
C9H12N2O

> <MOLECULAR_WEIGHT>
164.2044

> <EXACT_MASS>
164.094963016

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.518481593023836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1Z)-1,2-diaminoprop-1-en-1-yl]phenol

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.13959925299999953

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.708760962759692

> <JCHEM_PKA_STRONGEST_BASIC>
5.394372667759499

> <JCHEM_POLAR_SURFACE_AREA>
72.27

> <JCHEM_REFRACTIVITY>
50.729299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z)-1,2-diaminoprop-1-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

HMDB0034900
     RDKit          3D
2-(1,2-Diamino-1-propenyl)phenol
 24 24  0  0  0  0  0  0  0  0999 V2000
    1.8840   -1.3882    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.0227    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.6070   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.6951   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633    2.0700   -0.5147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.1830    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -0.4626    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.9634    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234   -0.8351    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -0.1897   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.3103   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    0.9569   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922   -1.5991    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -1.8663    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -1.9642   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.5635    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    0.0474   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    2.3362   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    2.7935    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -0.5736    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -1.4727    2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.2310    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822   -0.0859   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.0465   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

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      -3.333   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.333  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.671  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.671   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001   0.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.663   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.998   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.663   2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.333   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.998  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.663  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7   10   11                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

COMPND    HMDB0034900
HETATM    1  C1  UNL     1       1.884  -1.388   0.509  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.939   0.023   0.091  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.246   0.607  -0.082  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.838   0.695  -0.103  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.963   2.070  -0.515  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.502   0.183   0.111  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.915  -0.463   1.253  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.189  -0.963   1.410  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.123  -0.835   0.407  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.747  -0.190  -0.758  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.450   0.310  -0.898  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.097   0.957  -2.084  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.392  -1.599   1.472  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.910  -1.866   0.500  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.482  -1.964  -0.288  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.493   1.563   0.230  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.985   0.047  -0.543  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.230   2.336  -1.490  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.775   2.794   0.213  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.213  -0.574   2.079  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.505  -1.473   2.312  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.128  -1.231   0.526  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.482  -0.086  -1.542  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.787   1.046  -2.812  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    4
CONECT    3   16   17
CONECT    4    5    6
CONECT    5   18   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   24
END
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SMILES for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

C\C(N)=C(\N)C1=CC=CC=C1O
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INCHI for HMDB0034900 (2-(1,2-Diamino-1-propenyl)phenol)

InChI=1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/b9-6-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-diamino-1-(2-Hydroxyphenyl)propeneHMDB
Chemical FormulaC9H12N2O
Average Molecular Weight164.2044
Monoisotopic Molecular Weight164.094963016
IUPAC Name2-[(1Z)-1,2-diaminoprop-1-en-1-yl]phenol
Traditional Name2-[(1Z)-1,2-diaminoprop-1-en-1-yl]phenol
CAS Registry Number173559-57-4
SMILES
C\C(N)=C(\N)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12N2O/c1-6(10)9(11)7-4-2-3-5-8(7)12/h2-5,12H,10-11H2,1H3/b9-6-
InChI KeyOULZGBBYEVBHQQ-TWGQIWQCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Enamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • 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 Solubility2.32 g/LALOGPS
logP0.65ALOGPS
logP-0.14ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.71ChemAxon
pKa (Strongest Basic)5.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area72.27 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.73 m³·mol⁻¹ChemAxon
Polarizability17.52 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
DeepCCS[M+H]+143.64830932474
DeepCCS[M-H]-141.2930932474
DeepCCS[M-2H]-176.57330932474
DeepCCS[M+Na]+151.97630932474
AllCCS[M+H]+136.532859911
AllCCS[M+H-H2O]+132.132859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-135.032859911
AllCCS[M+Na-2H]-136.232859911
AllCCS[M+HCOO]-137.532859911

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. 2.52 minutes32390414
Predicted by Siyang on May 30, 20229.16 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.0 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid342.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid454.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid275.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid76.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid164.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid54.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid280.6 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 Acid242.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)778.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid606.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid47.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid552.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid159.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate583.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA548.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water284.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(1,2-Diamino-1-propenyl)phenolC\C(N)=C(\N)C1=CC=CC=C1O2603.0Standard polar33892256
2-(1,2-Diamino-1-propenyl)phenolC\C(N)=C(\N)C1=CC=CC=C1O1722.1Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenolC\C(N)=C(\N)C1=CC=CC=C1O1752.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(1,2-Diamino-1-propenyl)phenol,1TMS,isomer #1C/C(N)=C(/N)C1=CC=CC=C1O[Si](C)(C)C1832.6Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,1TMS,isomer #2C/C(N[Si](C)(C)C)=C(/N)C1=CC=CC=C1O1827.2Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,1TMS,isomer #3C/C(N)=C(/N[Si](C)(C)C)C1=CC=CC=C1O1810.8Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #1C/C(N[Si](C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C1945.9Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #1C/C(N[Si](C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C1796.1Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #2C/C(N)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C1908.2Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #2C/C(N)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C1764.5Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #3C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O1893.0Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #3C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O1845.2Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #4C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C1915.4Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #4C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C1961.1Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #5C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C1802.3Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TMS,isomer #5C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C1857.5Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #1C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C1977.3Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #1C/C(N[Si](C)(C)C)=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C1878.3Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #2C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2016.8Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #2C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1932.9Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #3C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1898.7Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #3C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1865.9Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #4C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C1981.3Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #4C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C2001.8Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #5C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C1885.7Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TMS,isomer #5C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C1982.5Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #1C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2056.7Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #1C/C(=C(/N[Si](C)(C)C)C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1951.4Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #2C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1988.6Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #2C/C(N[Si](C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2010.9Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #3C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1974.0Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TMS,isomer #3C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2179.2Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,5TMS,isomer #1C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2138.7Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,5TMS,isomer #1C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2143.4Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,1TBDMS,isomer #1C/C(N)=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2051.0Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,1TBDMS,isomer #2C/C(N[Si](C)(C)C(C)(C)C)=C(/N)C1=CC=CC=C1O2058.4Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,1TBDMS,isomer #3C/C(N)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O2032.8Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #1C/C(N[Si](C)(C)C(C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2401.6Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #1C/C(N[Si](C)(C)C(C)(C)C)=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2249.7Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #2C/C(N)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2347.4Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #2C/C(N)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2209.4Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #3C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O2367.5Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #3C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O2286.8Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #4C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2383.3Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #4C/C(=C(/N)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2354.3Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #5C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2262.6Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,2TBDMS,isomer #5C/C(N)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2261.9Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #1C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2678.0Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #1C/C(N[Si](C)(C)C(C)(C)C)=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C2504.3Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #2C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2714.4Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #2C/C(=C(/N)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2586.5Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #3C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2570.3Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #3C/C(N)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2454.4Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #4C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2667.4Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #4C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2635.7Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #5C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2560.6Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,3TBDMS,isomer #5C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2582.8Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #1C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2948.8Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #1C/C(=C(/N[Si](C)(C)C(C)(C)C)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2773.0Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #2C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2854.3Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #2C/C(N[Si](C)(C)C(C)(C)C)=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2755.0Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #3C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2814.7Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,4TBDMS,isomer #3C/C(=C(\C1=CC=CC=C1O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2889.0Standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,5TBDMS,isomer #1C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3114.0Semi standard non polar33892256
2-(1,2-Diamino-1-propenyl)phenol,5TBDMS,isomer #1C/C(=C(\C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3029.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1900000000-05c94e14bec21ef320b92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-0006-3920000000-31d16a0c74c22b0fdef22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 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-(1,2-Diamino-1-propenyl)phenol 10V, Positive-QTOFsplash10-00kb-0900000000-eeb10f74830b265f31112016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Positive-QTOFsplash10-000t-1900000000-60ae9338571f308350662016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Positive-QTOFsplash10-001i-6900000000-74db2bb76385afeebd2c2016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 10V, Negative-QTOFsplash10-03k9-0900000000-cc271d32d4c8364cb6a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Negative-QTOFsplash10-0229-2900000000-93fbcc5cade7d40a21012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Negative-QTOFsplash10-0ukd-9700000000-c6fd662cbab2fd59033b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 10V, Negative-QTOFsplash10-00di-3900000000-19beb1592298169e1c942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Negative-QTOFsplash10-00dl-4900000000-1efd17fabe9a59bfe2622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Negative-QTOFsplash10-014l-9600000000-4bb44535dfdf58bd0cea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 10V, Positive-QTOFsplash10-014i-0900000000-a23c50a001d5a0f7b95f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 20V, Positive-QTOFsplash10-0a4j-2900000000-d631084f18e624e3df862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(1,2-Diamino-1-propenyl)phenol 40V, Positive-QTOFsplash10-0006-9400000000-4ff52d9e731d22f5ecc32021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB013478
KNApSAcK IDC00055257
Chemspider ID30777069
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101690107
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.. .