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Showing metabocard for Eutypine (HMDB0301834)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 02:54:25 UTC
Update Date2021-09-23 02:54:25 UTC
HMDB IDHMDB0301834
Secondary Accession NumbersNone
Metabolite Identification
Common NameEutypine
DescriptionEutypine is a member of the class of compounds known as hydroxybenzaldehydes. Hydroxybenzaldehydes are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Eutypine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Eutypine can be found in common grape, which makes eutypine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301834 (Eutypine)


  Mrv0541 02241221012D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0301834 (Eutypine)

HMDB0301834
     RDKit          3D
Eutypine
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7332    1.5853    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    0.4595   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.5534   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.2555   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.0677   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.1696   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.7120    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.5334    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    1.4508    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    1.2880    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.5213   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -1.4076   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.2323   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -2.0683   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.7688    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    2.3598    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229   -0.1714   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -1.4005   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.0282   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    1.5260    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    2.2844    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -0.6538   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -2.2422   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -2.8423   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0301834 (Eutypine)


  Mrv0541 02241221012D          

 14 14  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  2  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C#CC1=CC(C=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3

> <INCHI_KEY>
SFCYVTIQMNZUCZ-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.2066

> <EXACT_MASS>
186.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.271808641418403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(3-methylbut-3-en-1-yn-1-yl)benzaldehyde

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.7533901733333335

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.79304456975887

> <JCHEM_PKA_STRONGEST_BASIC>
-7.104760960260599

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.2231

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eutypine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0301834 (Eutypine)

HMDB0301834
     RDKit          3D
Eutypine
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7332    1.5853    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    0.4595   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -0.5534   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.2555   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.0677   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.1696   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.7120    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.5334    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    1.4508    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    1.2880    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -0.5213   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -1.4076   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -1.2323   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612   -2.0683   -1.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    1.7688    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873    2.3598    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229   -0.1714   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648   -1.4005   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.0282   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801    1.5260    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    2.2844    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -0.6538   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -2.2422   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -2.8423   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0301834 (Eutypine)

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  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0301834 (Eutypine)

COMPND    HMDB0301834
HETATM    1  C1  UNL     1       3.733   1.585   0.149  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.276   0.459  -0.334  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.181  -0.553  -0.902  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.834   0.255  -0.283  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.643   0.068  -0.247  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.775  -0.170  -0.225  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.543   0.712   0.514  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.906   0.533   0.570  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.738   1.451   1.344  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.984   1.288   1.396  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.456  -0.521  -0.114  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.674  -1.408  -0.859  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.327  -1.232  -0.916  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.461  -2.068  -1.635  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.794   1.769   0.127  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.087   2.360   0.579  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.823  -0.171  -1.709  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.565  -1.401  -1.320  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.837  -1.028  -0.139  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.080   1.526   1.037  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.318   2.284   1.887  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.519  -0.654  -0.065  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.109  -2.242  -1.401  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.881  -2.842  -2.135  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   20
CONECT    8    9   11   11
CONECT    9   10   10   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14
CONECT   14   24
END
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SMILES for HMDB0301834 (Eutypine)

CC(=C)C#CC1=CC(C=O)=CC=C1O
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INCHI for HMDB0301834 (Eutypine)

InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehydeKegg
Chemical FormulaC12H10O2
Average Molecular Weight186.2066
Monoisotopic Molecular Weight186.068079564
IUPAC Name4-hydroxy-3-(3-methylbut-3-en-1-yn-1-yl)benzaldehyde
Traditional Nameeutypine
CAS Registry NumberNot Available
SMILES
CC(=C)C#CC1=CC(C=O)=CC=C1O
InChI Identifier
InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3
InChI KeySFCYVTIQMNZUCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentHydroxybenzaldehydes
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP2.43ALOGPS
logP2.75ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.79ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.22 m³·mol⁻¹ChemAxon
Polarizability20.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+138.68232859911
AllCCS[M+H-H2O]+134.38432859911
AllCCS[M+Na]+143.8432859911
AllCCS[M+NH4]+142.68632859911
AllCCS[M-H]-138.55732859911
AllCCS[M+Na-2H]-138.95732859911
AllCCS[M+HCOO]-139.48432859911
DeepCCS[M+H]+136.98230932474
DeepCCS[M-H]-134.59530932474
DeepCCS[M-2H]-169.67130932474
DeepCCS[M+Na]+143.83430932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Eutypine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)Not Available2022-08-06Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 10V, Positive-QTOFsplash10-000i-0900000000-970c94ef966d0ca522062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 20V, Positive-QTOFsplash10-000i-1900000000-26ffb6eede59c1a92d2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 40V, Positive-QTOFsplash10-0fxx-9700000000-1931cd0f34e6e8406e2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 10V, Negative-QTOFsplash10-000i-0900000000-c3da47d0aeb048c401732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 20V, Negative-QTOFsplash10-000i-0900000000-e4898d44bbf7ce2788ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 40V, Negative-QTOFsplash10-014i-3900000000-88bc777140e8a82e0c942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 10V, Positive-QTOFsplash10-000i-0900000000-bf2aff8d9a8c841152f72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 20V, Positive-QTOFsplash10-00kr-1900000000-23d60872a1fb019f4d652021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 40V, Positive-QTOFsplash10-002o-9300000000-40c68361450a27ffab982021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 10V, Negative-QTOFsplash10-000i-0900000000-5a556d9756f746989fff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 20V, Negative-QTOFsplash10-0a4i-0900000000-af30981bc7b8ce296de22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Eutypine 40V, Negative-QTOFsplash10-00kf-1900000000-3a25b560dcfe042e22792021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001486
KNApSAcK IDC00001282
Chemspider ID114547
KEGG Compound IDC08448
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129326
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1504231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available