Showing metabocard for 3-(2-Hydroxyphenyl)propanoic acid (MMDBc0000669)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:52:21 UTC
Update Date2024-04-30 19:33:28 UTC
Metabolite IDMMDBc0000669
Metabolite Identification
Common Name3-(2-Hydroxyphenyl)propanoic acid
Description3-(2-Hydroxyphenyl)propanoic acid is found in bilberry. 3-(2-Hydroxyphenyl)propanoic acid is found in Melilotus alba (whilte melilot).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f925107b800>


  Mrv0541 05061307202D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.0000    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
   -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
    0.0000    0.8250    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f925107b800>

HMDB0033752
     RDKit          3D
3-(2-Hydroxyphenyl)propanoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.3316   -0.5121    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.0192    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.1922    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.6761   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.0248   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    0.1407   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.3510   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    1.4994    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.4219    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -0.8114    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.9639   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.2149   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    2.0636    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.6866   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.7361   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.6285   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.9722   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    2.2254   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    2.4620    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    0.5449    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.6473    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -2.9908   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f925107b800>


  Mrv0541 05061307202D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    0.0000    0.0000    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
   -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
    0.0000    0.8250    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000669

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)CCC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

> <INCHI_KEY>
CJBDUOMQLFKVQC-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.770918778532902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.7519974486666663

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.373582561278479

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216609444542158

> <JCHEM_PKA_STRONGEST_BASIC>
-6.002420957773741

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.947500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melilotic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f925107b800>

HMDB0033752
     RDKit          3D
3-(2-Hydroxyphenyl)propanoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.3316   -0.5121    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.0192    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    1.1922    1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -0.6761   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -0.0248   -1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    0.1407   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    1.3510   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    1.4994    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.4219    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -0.8114    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.9639   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.2149   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    2.0636    0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -0.6866   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.7361   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.6285   -2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    0.9722   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    2.2254   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    2.4620    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305    0.5449    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950   -1.6473    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -2.9908   -0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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PDB for #<Metabolite:0x00007f925107b800>

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    7   10                                                  
CONECT    9    6   11   12                                                  
CONECT   10    8                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007f925107b800>

COMPND    HMDB0033752
HETATM    1  O1  UNL     1       3.332  -0.512   1.512  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.435   0.019   0.766  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.903   1.192   1.237  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.095  -0.676  -0.473  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.048  -0.025  -1.311  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.265   0.141  -0.646  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.717   1.351  -0.187  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.953   1.499   0.433  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.762   0.422   0.601  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.329  -0.811   0.146  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.105  -0.964  -0.468  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.707  -2.215  -0.909  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.327   2.064   0.959  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.030  -0.687  -1.109  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.869  -1.736  -0.257  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.849  -0.628  -2.241  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.352   0.972  -1.698  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.092   2.225  -0.313  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.270   2.462   0.778  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.731   0.545   1.087  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.995  -1.647   0.296  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.314  -2.991  -0.777  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   22
END
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SMILES for #<Metabolite:0x00007f925107b800>

OC(=O)CCC1=CC=CC=C1O
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INCHI for #<Metabolite:0x00007f925107b800>

InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
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Synonyms
ValueSource
2-Hydroxybenzenepropanoic acidChEBI
3-(2-Hydroxyphenyl)propionic acidChEBI
3-(O-Hydroxyphenyl) propionic acidChEBI
Melilotic acidChEBI
O-Hydroxyphenylpropionic acidChEBI
2-HydroxyphenylpropanoateKegg
MelilotateKegg
3-(2-Hydroxyphenyl)propionateKegg
2-HydroxybenzenepropanoateGenerator
3-(O-Hydroxyphenyl) propionateGenerator
O-HydroxyphenylpropionateGenerator
2-Hydroxyphenylpropanoic acidGenerator
3-(2-Hydroxyphenyl)propanoateGenerator
2-Hydroxy-benzenepropanoic acidHMDB
2-Hydroxybenzenepropanoic acid, 9ciHMDB
3-(2-Hydroxyphenyl) propanoic acidHMDB
3-(2-Hydroxyphenyl) propionateHMDB
3-(O-Hydroxyphenyl)propionic acid, 8ciHMDB
beta -(O-Hydroxyphenyl)propionic acidHMDB
beta-(O-Hydroxyphenyl)propionic acidHMDB
Hydrocoumaric acidHMDB
O-Hydroxyhydrocinnamic acidHMDB
OHPAMeSH
Ortho-hydroxyphenylpropionic acidMeSH
Molecular FormulaC9H10O3
Average Mass166.1739
Monoisotopic Mass166.062994186
IUPAC Name3-(2-hydroxyphenyl)propanoic acid
Traditional Namemelilotic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChI KeyCJBDUOMQLFKVQC-UHFFFAOYSA-N