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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:58:41 UTC

Update Date

2023-02-21 17:18:39 UTC

HMDB ID

HMDB0029170

Secondary Accession Numbers

HMDB29170

Metabolite Identification

Common Name

3-Hydroxy-4-methoxymandelate

Description

3-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

$$$$

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-4-methoxymandelic acid	Generator
(2R)-2-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetate	HMDB

Chemical Formula

C₉H₁₀O₅

Average Molecular Weight

198.1727

Monoisotopic Molecular Weight

198.05282343

IUPAC Name

(2R)-2-hydroxy-2-(3-hydroxy-4-methoxyphenyl)acetic acid

Traditional Name

(R)-hydroxy(3-hydroxy-4-methoxyphenyl)acetic acid

CAS Registry Number

Not 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 Key

PXMUSCHKJYFZFD-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0029170)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.21 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.43	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.15 m³·mol⁻¹	ChemAxon
Polarizability	18.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.278	31661259
DarkChem	[M-H]-	145.104	31661259
DeepCCS	[M+H]+	145.135	30932474
DeepCCS	[M-H]-	142.761	30932474
DeepCCS	[M-2H]-	176.156	30932474
DeepCCS	[M+Na]+	151.213	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	147.7	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	140.9	32859911
AllCCS	[M+Na-2H]-	141.5	32859911
AllCCS	[M+HCOO]-	142.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-methoxymandelate	COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O	3391.7	Standard polar	33892256
3-Hydroxy-4-methoxymandelate	COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O	1830.6	Standard non polar	33892256
3-Hydroxy-4-methoxymandelate	COC1=C(O)C=C(C=C1)[C@@H](O)C(O)=O	1784.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-4-methoxymandelate,1TMS,isomer #1	COC1=CC=C([C@@H](O)C(=O)O)C=C1O[Si](C)(C)C	1884.0	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,1TMS,isomer #2	COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O)C=C1O	1838.4	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,1TMS,isomer #3	COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C)C=C1O	1823.3	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,2TMS,isomer #1	COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O)C=C1O[Si](C)(C)C	1886.1	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,2TMS,isomer #2	COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1875.6	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,2TMS,isomer #3	COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O	1875.8	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,3TMS,isomer #1	COC1=CC=C([C@@H](O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	1909.2	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #1	COC1=CC=C([C@@H](O)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2167.3	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #2	COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O	2142.1	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,1TBDMS,isomer #3	COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2081.3	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #1	COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2408.8	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #2	COC1=CC=C([C@@H](O)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2354.2	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,2TBDMS,isomer #3	COC1=CC=C([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2358.8	Semi standard non polar	33892256
3-Hydroxy-4-methoxymandelate,3TBDMS,isomer #1	COC1=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)C	2579.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2900000000-1fd1a453ea81dd1c7808	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate GC-MS (3 TMS) - 70eV, Positive	splash10-009t-7296100000-11830c7fa95cff9a4113	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-4-methoxymandelate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Positive-QTOF	splash10-0f8a-0900000000-71a894d13dd78677c00d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Positive-QTOF	splash10-0udi-0900000000-15b53768383bbf7499eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Positive-QTOF	splash10-0kos-4900000000-e7bc8d15e49329862b05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Negative-QTOF	splash10-0f6t-0900000000-1308d37a2313f5479365	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Negative-QTOF	splash10-0fmj-0900000000-aa3f51b110819fa265a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Negative-QTOF	splash10-0ab9-3900000000-f3c647d6ecf922a49e26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Negative-QTOF	splash10-0f6t-0900000000-594e909b0ce1ebee3028	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Negative-QTOF	splash10-0kmr-1900000000-05ec6b9233fb88ff9020	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Negative-QTOF	splash10-0pbd-7900000000-c4a9bf0366e92f73e9ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 10V, Positive-QTOF	splash10-000t-0900000000-29ad0b182f864b932572	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 20V, Positive-QTOF	splash10-057r-0900000000-abae62124026ee65f332	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-4-methoxymandelate 40V, Positive-QTOF	splash10-0umi-9400000000-51af167cd0f6e96b60ce	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

746089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

853696

PDB ID

Not Available

ChEBI ID

173981

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

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

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

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

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

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

3D PDB for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

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

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

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

3D Structure for HMDB0029170 (3-Hydroxy-4-methoxymandelate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra