Showing metabocard for Eutypine (MMDBc0001598)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:49:23 UTC
Update Date2022-08-31 06:18:22 UTC
Metabolite IDMMDBc0001598
Metabolite Identification
Common NameEutypine
DescriptionEutypine 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. Based on a literature review very few articles have been published on Eutypine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91ead726d8>


  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 #<Metabolite:0x00007f91ead726d8>

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
Download

3D SDF for #<Metabolite:0x00007f91ead726d8>


  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>
MMDBc0001598

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f91ead726d8>

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
Download

PDB for #<Metabolite:0x00007f91ead726d8>

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 #<Metabolite:0x00007f91ead726d8>

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 #<Metabolite:0x00007f91ead726d8>

CC(=C)C#CC1=CC(C=O)=CC=C1O
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INCHI for #<Metabolite:0x00007f91ead726d8>

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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Synonyms
ValueSource
4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehydeKegg
Molecular FormulaC12H10O2
Average Mass186.2066
Monoisotopic Mass186.068079564
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