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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 16:49:32 UTC

Update Date

2021-09-14 14:57:39 UTC

HMDB ID

HMDB0060557

Secondary Accession Numbers

HMDB60557

Metabolite Identification

Common Name

beta-(2-Methoxyphenoxy)-lactic acid

Description

beta-(2-Methoxyphenoxy)-lactic acid is a metabolite of guaifenesin. Guaifenesin INN or guaiphenesin, also glyceryl guaiacolate, is an expectorant drug sold over the counter and usually taken orally to assist the bringing up of phlegm from the airways in acute respiratory tract infections. (Wikipedia)

Structure

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


  Mrv0541 06151309472D          

 15 15  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  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
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060557

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-14-8-4-2-3-5-9(8)15-6-7(11)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)

> <INCHI_KEY>
MXVBBOLVTSAHEX-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.499891160563962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.6577408686666668

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.492574938740187

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.367006577825839

> <JCHEM_PKA_STRONGEST_BASIC>
-4.143060697317202

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
51.10660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   15                                                       
CONECT    7    6   10   11                                                  
CONECT    8    4    9   14                                                  
CONECT    9    5    8   15                                                  
CONECT   10    7   12   13                                                  
CONECT   11    7                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    1    8                                                       
CONECT   15    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060557
HETATM    1  C1  UNL     1      -2.280   2.779   0.394  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.268   1.783   0.337  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.556   0.481  -0.003  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.865   0.139  -0.296  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.179  -1.159  -0.639  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.187  -2.117  -0.691  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.892  -1.747  -0.394  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.545  -0.447  -0.045  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.767  -0.098   0.250  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.791  -1.068   0.201  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.115  -0.404   0.568  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.159  -1.322   0.534  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.324   0.688  -0.404  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.342   0.701  -1.126  1.00  0.00           O  
HETATM   15  O5  UNL     1       2.401   1.703  -0.528  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.823   3.727   0.696  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.070   2.528   1.142  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.769   2.889  -0.576  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.631   0.910  -0.249  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.211  -1.427  -0.870  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.474  -3.124  -0.965  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.098  -2.479  -0.428  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.602  -1.820   1.006  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.855  -1.576  -0.776  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.032   0.025   1.585  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.769  -2.224   0.401  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.690   2.659  -0.414  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10
CONECT   10   11   23   24
CONECT   11   12   13   25
CONECT   12   26
CONECT   13   14   14   15
CONECT   15   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-(2-Methoxyphenoxy)-lactate	Generator
b-(2-Methoxyphenoxy)-lactic acid	Generator
beta-(2-Methoxyphenoxy)-lactate	Generator
Β-(2-methoxyphenoxy)-lactate	Generator
Β-(2-methoxyphenoxy)-lactic acid	Generator
beta-(2-Methoxyphenoxy)lactic acid	HMDB
2-Hydroxy-3-(2-methoxyphenoxy)propanoate	Generator

Chemical Formula

C₁₀H₁₂O₅

Average Molecular Weight

212.1993

Monoisotopic Molecular Weight

212.068473494

IUPAC Name

2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

Traditional Name

2-hydroxy-3-(2-methoxyphenoxy)propanoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1OCC(O)C(O)=O

InChI Identifier

InChI=1S/C10H12O5/c1-14-8-4-2-3-5-9(8)15-6-7(11)10(12)13/h2-5,7,11H,6H2,1H3,(H,12,13)

InChI Key

MXVBBOLVTSAHEX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Glyceric_acid
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060557)

Organ

Kidney (HMDB: HMDB0060557)
Liver (HMDB: HMDB0060557)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060557)

Cellular substructure

Cytoplasm (HMDB: HMDB0060557)

Source

Endogenous

Endogenous (HMDB: HMDB0060557)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	7.31 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.66	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.11 m³·mol⁻¹	ChemAxon
Polarizability	20.5 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]+	149.683	31661259
DarkChem	[M-H]-	147.291	31661259
DeepCCS	[M+H]+	142.425	30932474
DeepCCS	[M-H]-	138.598	30932474
DeepCCS	[M-2H]-	175.816	30932474
DeepCCS	[M+Na]+	151.354	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.8	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.3	32859911
AllCCS	[M-H]-	145.5	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	146.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.51 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5651 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.59 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1447.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	293.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	351.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	389.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	132.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	788.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	333.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1085.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	247.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	306.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	439.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	131.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-(2-Methoxyphenoxy)-lactic acid	COC1=CC=CC=C1OCC(O)C(O)=O	3097.5	Standard polar	33892256
beta-(2-Methoxyphenoxy)-lactic acid	COC1=CC=CC=C1OCC(O)C(O)=O	1788.9	Standard non polar	33892256
beta-(2-Methoxyphenoxy)-lactic acid	COC1=CC=CC=C1OCC(O)C(O)=O	1816.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-(2-Methoxyphenoxy)-lactic acid,1TMS,isomer #1	COC1=CC=CC=C1OCC(O[Si](C)(C)C)C(=O)O	1877.3	Semi standard non polar	33892256
beta-(2-Methoxyphenoxy)-lactic acid,1TMS,isomer #2	COC1=CC=CC=C1OCC(O)C(=O)O[Si](C)(C)C	1807.2	Semi standard non polar	33892256
beta-(2-Methoxyphenoxy)-lactic acid,2TMS,isomer #1	COC1=CC=CC=C1OCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1869.5	Semi standard non polar	33892256
beta-(2-Methoxyphenoxy)-lactic acid,1TBDMS,isomer #1	COC1=CC=CC=C1OCC(O[Si](C)(C)C(C)(C)C)C(=O)O	2118.0	Semi standard non polar	33892256
beta-(2-Methoxyphenoxy)-lactic acid,1TBDMS,isomer #2	COC1=CC=CC=C1OCC(O)C(=O)O[Si](C)(C)C(C)(C)C	2051.5	Semi standard non polar	33892256
beta-(2-Methoxyphenoxy)-lactic acid,2TBDMS,isomer #1	COC1=CC=CC=C1OCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2329.3	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 - beta-(2-Methoxyphenoxy)-lactic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9800000000-94884c33ada2e4606fe7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid GC-MS (2 TMS) - 70eV, Positive	splash10-00ri-9432000000-62312c81a729b734e3eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 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 - beta-(2-Methoxyphenoxy)-lactic acid 10V, Positive-QTOF	splash10-01ot-0950000000-014d1a00ebf1a6290702	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Positive-QTOF	splash10-00kk-3910000000-8dfe469f074b1967c256	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Positive-QTOF	splash10-0pb9-9600000000-2d23ae82033c4c09befa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 10V, Negative-QTOF	splash10-03k9-1970000000-9d837728d56510cd5d23	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Negative-QTOF	splash10-05fr-0900000000-12f0c181fc1a9b7e717e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Negative-QTOF	splash10-0ab9-6900000000-af2b161500a6f084a234	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 10V, Positive-QTOF	splash10-03fr-1960000000-3d4d52b0cef29dcb0542	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Positive-QTOF	splash10-0a6v-7900000000-60cba49e996d91b6be6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Positive-QTOF	splash10-05fr-9500000000-6b70cc3e5e09294547b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 10V, Negative-QTOF	splash10-00di-0900000000-25754e7f30a1f2b06eb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 20V, Negative-QTOF	splash10-0a4i-7900000000-8d9d4be8a9b46d4ac694	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-(2-Methoxyphenoxy)-lactic acid 40V, Negative-QTOF	splash10-0a4l-9700000000-b4a3fc542f62344ed4fa	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151727

PDB ID

Not Available

ChEBI ID

Not Available

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 beta-(2-Methoxyphenoxy)-lactic acid (HMDB0060557)

MOL for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

3D MOL for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

3D SDF for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

3D-SDF for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

PDB for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

3D PDB for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

SMILES for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

INCHI for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

Structure for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

3D Structure for HMDB0060557 (beta-(2-Methoxyphenoxy)-lactic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra