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Showing metabocard for (R+)-3-(4-hydroxyphenyl)lactate (HMDB0303993)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:15:46 UTC
Update Date2021-09-24 06:15:47 UTC
HMDB IDHMDB0303993
Secondary Accession NumbersNone
Metabolite Identification
Common Name(R+)-3-(4-hydroxyphenyl)lactate
Description(r+)-3-(4-hydroxyphenyl)lactate, also known as (2r)-2-hydroxy-3-(4-hydroxyphenyl)propanoate or P-hydroxyphenyllactic acid, is a member of the class of compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid (r+)-3-(4-hydroxyphenyl)lactate is soluble (in water) and a weakly acidic compound (based on its pKa). (r+)-3-(4-hydroxyphenyl)lactate can be found in a number of food items such as muskmelon, coconut, lemon grass, and kohlrabi, which makes (r+)-3-(4-hydroxyphenyl)lactate a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

  Mrv1533007131514052D          

 14 14  0  0  1  0            999 V2000
    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
    0.0000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
  8 11  1  6  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  1  6  0  0  0
M  CHG  1  10  -1
M  END
Download

3D MOL for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

HMDB0303993
     RDKit          3D
(R+)-3-(4-hydroxyphenyl)lactate
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.9011   -1.2407    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.2331    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.0016   -0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -0.2966    0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -1.5930    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.2201   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.1819   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -0.9386   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.9850   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.0823    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    0.0574    0.7467 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5239    1.2011    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.2370    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.8282   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.3105    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -2.2571    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.3745   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    1.2637   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.7730   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -1.8777   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786    2.0562    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    2.1292    0.5525 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  3 14  1  0
  4 15  1  1
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
M  CHG  1  11  -1
M  END
Download

3D SDF for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

  Mrv1533007131514052D          

 14 14  0  0  1  0            999 V2000
    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
    0.0000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
  8 11  1  6  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  1  6  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
HMDB0303993

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CC1=CC=C([O-])C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1

> <INCHI_KEY>
JVGVDSSUAVXRDY-MRVPVSSYSA-M

> <FORMULA>
C9H9O4

> <MOLECULAR_WEIGHT>
181.168

> <EXACT_MASS>
181.05063235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.311086342268826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R)-2-carboxy-2-hydroxyethyl]benzen-1-olate

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.8809315280000001

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50382828900583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5839647995095922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8298154633716104

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
55.99

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-carboxy-2-hydroxyethyl]benzenolate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

HMDB0303993
     RDKit          3D
(R+)-3-(4-hydroxyphenyl)lactate
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.9011   -1.2407    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.2331    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.0016   -0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -0.2966    0.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -1.5930    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.2201   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.1819   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3150   -0.9386   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -0.9850   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.0823    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    0.0574    0.7467 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5239    1.2011    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.2370    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.8282   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.3105    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -2.2571    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.3745   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995    1.2637   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.7730   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -1.8777   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786    2.0562    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    2.1292    0.5525 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
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  3 14  1  0
  4 15  1  1
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 12 21  1  0
 13 22  1  0
M  CHG  1  11  -1
M  END
Download

PDB for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
CONECT    1    3    6                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    7                                                       
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4   10                                                  
CONECT    8    5    9   11   14                                             
CONECT    9    8   12   13                                                  
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

COMPND    HMDB0303993
HETATM    1  O1  UNL     1       3.901  -1.241   0.030  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.175  -0.233   0.077  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.697   1.002  -0.277  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.761  -0.297   0.498  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.369  -1.593   0.824  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.899   0.220  -0.637  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.544   0.182  -0.274  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.315  -0.939  -0.540  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.657  -0.985  -0.207  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.283   0.082   0.404  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.627   0.057   0.747  1.00  0.00           O1-
HETATM   12  C8  UNL     1      -2.524   1.201   0.673  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.190   1.237   0.337  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.120   1.828  -0.415  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.644   0.311   1.412  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.898  -2.257   0.286  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.118  -0.374  -1.548  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.199   1.264  -0.873  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.839  -1.773  -1.015  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.235  -1.878  -0.429  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.979   2.056   1.150  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.589   2.129   0.553  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    6   15
CONECT    5   16
CONECT    6    7   17   18
CONECT    7    8    8   13
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   12
CONECT   12   13   13   21
CONECT   13   22
END
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SMILES for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

[H][C@@](O)(CC1=CC=C([O-])C=C1)C(O)=O
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INCHI for HMDB0303993 ((R+)-3-(4-hydroxyphenyl)lactate)

InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoateChEBI
(2R)-2-Hydroxy-3-(4-hydroxyphenyl)propanoic acidGenerator
(R)-3-(4-Hydroxyphenyl)lactic acidGenerator
R(+)-4-Hydroxyphenyllactic acidMetaCyc
R(+)-4-HydroxyphenyllactateMetaCyc
P-HydroxyphenyllactateMetaCyc
(R+)-3-(4-hydroxyphenyl)lactateMetaCyc
(R+)-3-(4-hydroxyphenyl)lactic acidGenerator
Chemical FormulaC9H9O4
Average Molecular Weight181.168
Monoisotopic Molecular Weight181.05063235
IUPAC Name4-[(2R)-2-carboxy-2-hydroxyethyl]benzen-1-olate
Traditional Name4-[(2R)-2-carboxy-2-hydroxyethyl]benzenolate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CC1=CC=C([O-])C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1
InChI KeyJVGVDSSUAVXRDY-MRVPVSSYSA-M
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 Parents
Substituents
  • 3-phenylpropanoic-acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Organic anion
  • 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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R+)-3-(4-hydroxyphenyl)lactate 10V, Negative-QTOFsplash10-03di-0900000000-8d9f446d326d8ebbb9a12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R+)-3-(4-hydroxyphenyl)lactate 20V, Negative-QTOFsplash10-0a4r-0900000000-1100487b36a19d442b1c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R+)-3-(4-hydroxyphenyl)lactate 40V, Negative-QTOFsplash10-0a4i-5900000000-9d25b661bb12771cc7302019-02-23Wishart 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 IDFDB030152
KNApSAcK IDNot Available
Chemspider ID7827555
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9548632
PDB IDNot Available
ChEBI ID10980
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 ReferencesNot Available