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Showing NP-Card for 3-(2-Hydroxyphenyl)propionic acid (NP0002700)

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Record Information
Version1.0
Created at2020-11-23 19:38:16 UTC
Updated at2021-08-19 23:59:15 UTC
NP-MRD IDNP0002700
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(2-Hydroxyphenyl)propionic acid
Provided ByBMRBBMRB logo
Description3-(2-Hydroxyphenyl)propanoic acid, also known as melilotic acid or melilotate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 3-(2-Hydroxyphenyl)propanoic acid exists in all living organisms, ranging from bacteria to humans. 3-(2-Hydroxyphenyl)propanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 3-(2-Hydroxyphenyl)propionic acid is found in Cinnamomum cassia , Dipteryx odorata, Justicia pectoralis and Melilotus albus. It was first documented in 1964 (PMID: 14243380). Based on a literature review a small amount of articles have been published on 3-(2-Hydroxyphenyl)propanoic acid (PMID: 17984079) (PMID: 14269315) (PMID: 4192639) (PMID: 7483862).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002700 (3-(2-Hydroxyphenyl)propionic acid)


     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3614   -1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    1.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -1.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    1.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -1.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -2.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -2.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    2.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    2.3697    0.0000 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  6
  4 15  1  0
  5 16  1  6
  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 MOL for NP0002700 (3-(2-Hydroxyphenyl)propionic acid)

NP0002700
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.3839    0.3493    2.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    0.0372    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.7558    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -1.0876    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.6315   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    0.0277   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    1.3937   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.0055   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    1.2175    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.1527    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -0.7416   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.1359   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.6545    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -1.6038    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.8529    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0141   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -1.6000   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    2.0687   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    3.0839   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.7029    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -0.7654    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -2.7393   -0.0133 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 NP0002700 (3-(2-Hydroxyphenyl)propionic acid)


     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3614   -1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290    0.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0259    0.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    1.1772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -1.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    1.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062   -1.7198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -2.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552   -2.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845    0.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200    2.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    2.3697    0.0000 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  6
  4 15  1  0
  5 16  1  6
  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
> <DATABASE_ID>
NP0002700

> <DATABASE_NAME>
NP-MRD

> <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 NP0002700 (3-(2-Hydroxyphenyl)propionic acid)

NP0002700
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.3839    0.3493    2.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    0.0372    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    0.7558    0.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -1.0876    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.6315   -0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    0.0277   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    1.3937   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.0055   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    1.2175    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.1527    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026   -0.7416   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.1359   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.6545    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -1.6038    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -1.8529    0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    0.0141   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -1.6000   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    2.0687   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    3.0839   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    1.7029    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -0.7654    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0224   -2.7393   -0.0133 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

PDB for NP0002700 (3-(2-Hydroxyphenyl)propionic acid)

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 NP0002700 (3-(2-Hydroxyphenyl)propionic acid)

COMPND    NP0002700
HETATM    1  O1  UNL     1       1.384   0.349   2.186  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.123   0.037   1.242  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.277   0.756   1.000  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.794  -1.088   0.368  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.060  -0.631  -0.893  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.216   0.028  -0.569  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.344   1.394  -0.560  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.559   2.005  -0.232  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.665   1.217   0.095  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.520  -0.153   0.081  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.303  -0.742  -0.249  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.249  -2.136  -0.237  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.867   0.654   0.186  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.707  -1.604   0.035  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.152  -1.853   0.864  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.740   0.014  -1.496  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.901  -1.600  -1.454  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.469   2.069  -0.800  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.619   3.084  -0.235  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.590   1.703   0.344  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.386  -0.765   0.338  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.022  -2.739  -0.013  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 NP0002700 (3-(2-Hydroxyphenyl)propionic acid)

OC(=O)CCC1=CC=CC=C1O
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INCHI for NP0002700 (3-(2-Hydroxyphenyl)propionic acid)

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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View in JSmol
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
OHPAHMDB
Ortho-hydroxyphenylpropionic acidHMDB
Chemical FormulaC9H10O3
Average Mass166.1739 Da
Monoisotopic Mass166.06299 Da
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
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cinnamomum aromaticumPlant
Cinnamomum cassiaKNApSAcK Database
Dipteryx odorataLOTUS Database
Justicia pectoralisLOTUS Database
Melilotus albaKNApSAcK Database
Melilotus albusLOTUS Database
Melilotus caspiusKNApSAcK Database
Melilotus officinalisKNApSAcK Database
Melilotus suaveolensKNApSAcK Database
Pterocarpus santalinusKNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point335.90 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility17370 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.100 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP1.12ALOGPS
logP1.75ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.22ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.95 m³·mol⁻¹ChemAxon
Polarizability16.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033752
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011887
KNApSAcK IDC00002756
Chemspider ID850
KEGG Compound IDC01198
BioCyc IDMELILOTATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound873
PDB IDNot Available
ChEBI ID16104
Good Scents IDrw1185661
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. LEVY CC: METABOLISM OF COUMARIN BY A MICRO-ORGANISM: O-COUMARIC ACID AS AN INTERMEDIATE BETWEEN COUMARIN AND MELILOTIC ACID. Nature. 1964 Dec 12;204:1059-61. doi: 10.1038/2041059a0. [PubMed:14243380 ]
  3. LEVY CC, WEINSTEIN GD: THE METABOLISM OF COUMARIN BY A MICROORGANISM. II. THE REDUCTION OF O-COUMARIC ACID TO MELILOTIC ACID. Biochemistry. 1964 Dec;3:1944-7. doi: 10.1021/bi00900a027. [PubMed:14269315 ]
  4. Bye A, King HK: The biosynthesis of 4-hydroxycoumarin and dicoumarol by Aspergillus fumigatus Fresenius. Biochem J. 1970 Apr;117(2):237-45. doi: 10.1042/bj1170237. [PubMed:4192639 ]
  5. Ehlers D, Pfister M, Bork WR, Toffel-Nadolny P: HPLC analysis of tonka bean extracts. Z Lebensm Unters Forsch. 1995 Sep;201(3):278-82. doi: 10.1007/BF01193004. [PubMed:7483862 ]