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Showing metabocard for 3-Hydroxy-4-methoxymandelate (HMDB0029170)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-08 14:58:41 UTC
Update Date2023-02-21 17:18:39 UTC
HMDB IDHMDB0029170
Secondary Accession Numbers
  • HMDB29170
Metabolite Identification
Common Name3-Hydroxy-4-methoxymandelate
Description3-Hydroxy-4-methoxymandelate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 3-Hydroxy-4-methoxymandelate.
Structure
Data?1676999919
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

3-hydroxy-4-methoxymandelate
  Mrv0541 09081214462D          

 14 14  0  0  1  0            999 V2000
    1.4289    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  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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
    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
    0.0000    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
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3D MOL for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

HMDB0029170
     RDKit          3D
3-Hydroxy-4-methoxymandelate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8943   -0.6234   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -1.1321    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.6250    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.4580   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    1.0041   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.4465    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    1.0289    0.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2128    2.4350    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    0.6407   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    1.4818   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142   -0.6971   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -0.6313    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -1.1716    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.2634    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.2715   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.3558   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    0.2476   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.9339   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.8474   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.7300    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    2.6424    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.4068   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -1.0483    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -2.6701    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  1
  8 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

3-hydroxy-4-methoxymandelate
  Mrv0541 09081214462D          

 14 14  0  0  1  0            999 V2000
    1.4289    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  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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
    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
    0.0000    0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029170

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
PXMUSCHKJYFZFD-MRVPVSSYSA-N

> <FORMULA>
C9H10O5

> <MOLECULAR_WEIGHT>
198.1727

> <EXACT_MASS>
198.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.592856013718595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.43459905733333315

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.803145943809653

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.113625946470677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127547249170765

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
47.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

HMDB0029170
     RDKit          3D
3-Hydroxy-4-methoxymandelate
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.8943   -0.6234   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -1.1321    0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.6250    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.4580   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    1.0041   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.4465    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    1.0289    0.3889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2128    2.4350    0.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    0.6407   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    1.4818   -1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142   -0.6971   -0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -0.6313    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -1.1716    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -2.2634    1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -0.2715   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.3558   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658    0.2476   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.9339   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    1.8474   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.7300    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322    2.6424    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.4068   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327   -1.0483    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -2.6701    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  1
  8 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

HEADER    PROTEIN                                 08-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-hydroxy-4-methoxymandelate                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-12         0                                  
HETATM    1  O   UNK     0       2.667   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12   13    9                                                       
CONECT   13   12                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

COMPND    HMDB0029170
HETATM    1  C1  UNL     1       3.894  -0.623  -0.773  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.908  -1.132   0.068  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.621  -0.625   0.167  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.261   0.458  -0.605  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.026   1.004  -0.539  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.956   0.447   0.319  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.325   1.029   0.389  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.213   2.435   0.449  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.168   0.641  -0.743  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.687   1.482  -1.513  1.00  0.00           O  
HETATM   11  O4  UNL     1      -3.414  -0.697  -0.992  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.588  -0.631   1.085  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.695  -1.172   1.015  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.032  -2.263   1.804  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.509  -0.272  -1.755  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.712  -1.356  -0.955  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.366   0.248  -0.273  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.935   0.934  -1.288  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.326   1.847  -1.132  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.846   0.730   1.324  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.932   2.642   1.368  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.476  -1.407  -0.255  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.333  -1.048   1.747  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.355  -2.670   2.430  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   12
CONECT    7    8    9   20
CONECT    8   21
CONECT    9   10   10   11
CONECT   11   22
CONECT   12   13   13   23
CONECT   13   14
CONECT   14   24
END
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SMILES for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O
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INCHI for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Hydroxy-4-methoxymandelic acidGenerator
(2R)-2-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetateHMDB
Chemical FormulaC9H10O5
Average Molecular Weight198.1727
Monoisotopic Molecular Weight198.05282343
IUPAC Name(2R)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid
Traditional Name(R)-hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O
InChI Identifier
InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1
InChI KeyPXMUSCHKJYFZFD-MRVPVSSYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Alpha-hydroxy acid
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility5.21 g/LALOGPS
logP0.93ALOGPS
logP0.43ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.15 m³·mol⁻¹ChemAxon
Polarizability18.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.27831661259
DarkChem[M-H]-145.10431661259
DeepCCS[M+H]+145.13530932474
DeepCCS[M-H]-142.76130932474
DeepCCS[M-2H]-176.15630932474
DeepCCS[M+Na]+151.21330932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.732859911
AllCCS[M+Na]+148.832859911
AllCCS[M-H]-140.932859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-4-methoxymandelateCOC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O3391.7Standard polar33892256
3-Hydroxy-4-methoxymandelateCOC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O1830.6Standard non polar33892256
3-Hydroxy-4-methoxymandelateCOC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O1784.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-4-methoxymandelate,1TMS,isomer #1COC1=CC=C([C@@H](O)C(=O)O)C=C1O[Si](C)(C)C1884.0Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,1TMS,isomer #2COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O)C=C1O1838.4Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,1TMS,isomer #3COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C)C=C1O1823.3Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,2TMS,isomer #1COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C1886.1Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,2TMS,isomer #2COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C1875.6Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,2TMS,isomer #3COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O1875.8Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,3TMS,isomer #1COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C1909.2Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #1COC1=CC=C([C@@H](O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C2167.3Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #2COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O2142.1Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #3COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O2081.3Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #1COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C2408.8Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #2COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2354.2Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #3COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O2358.8Semi standard non polar33892256
3-Hydroxy-4-methoxymandelate,3TBDMS,isomer #1COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C2579.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2900000000-1fd1a453ea81dd1c78082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate GC-MS (3 TMS) - 70eV, Positivesplash10-009t-7296100000-11830c7fa95cff9a41132017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Positive-QTOFsplash10-0f8a-0900000000-71a894d13dd78677c00d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Positive-QTOFsplash10-0udi-0900000000-15b53768383bbf7499eb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Positive-QTOFsplash10-0kos-4900000000-e7bc8d15e49329862b052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Negative-QTOFsplash10-0f6t-0900000000-1308d37a2313f54793652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Negative-QTOFsplash10-0fmj-0900000000-aa3f51b110819fa265a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Negative-QTOFsplash10-0ab9-3900000000-f3c647d6ecf922a49e262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Negative-QTOFsplash10-0f6t-0900000000-594e909b0ce1ebee30282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Negative-QTOFsplash10-0kmr-1900000000-05ec6b9233fb88ff90202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Negative-QTOFsplash10-0pbd-7900000000-c4a9bf0366e92f73e9ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Positive-QTOFsplash10-000t-0900000000-29ad0b182f864b9325722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Positive-QTOFsplash10-057r-0900000000-abae62124026ee65f3322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Positive-QTOFsplash10-0umi-9400000000-51af167cd0f6e96b60ce2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID746089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound853696
PDB IDNot Available
ChEBI ID173981
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