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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-10-16 11:31:22 UTC

Update Date

2023-02-21 17:17:06 UTC

HMDB ID

HMDB0004998

Secondary Accession Numbers

HMDB04998

Metabolite Identification

Common Name

Guaifenesin

Description

Guaifenesin (International Noproprietary Name) or guaiphenesin (former British Approved Name) is an expectorant drug usually taken orally to assist the expectoration ('bringing up') of phlegm from the airways in acute respiratory tract infections. It is a common ingredient in many over-the-counter cough/cold medications. Guaifenesin is also used in the experimental guaifenesin protocol in the treatment of fibromyalgia. It was first approved by the Food and Drug Administration (FDA) in 1952. Guaifenesin works by drawing water into the bronchi. The water both thins mucus and lubricates the airway, facilitating the removal of mucus by coughing.

Structure

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

874
  Mrv1652305271900142D          

 14 14  0  0  1  0            999 V2000
    3.7935   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004998

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

> <INCHI_KEY>
HSRJKNPTNIJEKV-UHFFFAOYSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.2158

> <EXACT_MASS>
198.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.591929766068017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-methoxyphenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.33746633066666665

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562404965443942

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624144565278591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968617563618232

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
51.239200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaifenesin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 874                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       7.081  -0.239   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.081   2.841   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.748   4.381   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414  -1.779   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.415   2.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.415   0.531   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.748   2.841   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -1.779   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748  -2.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415  -2.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748  -4.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081  -4.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080  -2.549   0.000  0.00  0.00           C+0
CONECT    1    6    8                                                       
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    9   14                                                       
CONECT    5    2    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    3    5                                                       
CONECT    8    1    9   10                                                  
CONECT    9    4    8   11                                                  
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0004998
HETATM    1  C1  UNL     1      -2.997  -2.309   1.372  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.807  -1.628   1.041  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.945  -0.457   0.270  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.163   0.011  -0.147  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.333   1.152  -0.902  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.194   1.847  -1.246  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.944   1.404  -0.843  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.827   0.260  -0.091  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.408  -0.194   0.318  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.563   0.534  -0.046  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.749  -0.221   0.553  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.734  -1.490   0.003  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.994   0.552   0.209  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.052   0.665  -1.185  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.801  -3.242   1.926  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.546  -2.516   0.406  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.612  -1.591   1.983  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.040  -0.555   0.138  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.321   1.494  -1.215  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.286   2.746  -1.837  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.062   1.993  -1.143  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.658   0.629  -1.140  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.562   1.558   0.402  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.559  -0.265   1.642  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.620  -1.902  -0.082  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.857   1.582   0.612  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.905   0.132   0.630  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.216  -0.191  -1.629  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9
CONECT    9   10
CONECT   10   11   22   23
CONECT   11   12   13   24
CONECT   12   25
CONECT   13   14   26   27
CONECT   14   28
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hustosil	Kegg
Robitussin	Kegg
3-(2-Methoxyphenoxy)-1,2-propanediol	HMDB
3-(O-Methoxyphenoxy)-1,2-propanediol	HMDB
3-(O-Methoxyphenoxy)-propanediol-1,2	HMDB
3-O-Methoxyphenoxypropane 1:2-diol	HMDB
a-Glyceryl guaiacol ether	HMDB
a-Glyceryl guaiacolate ether	HMDB
Actifed C	HMDB
Aeronesin	HMDB
alpha-Glyceryl guaiacol ether	HMDB
alpha-Glyceryl guaiacolate ether	HMDB
Amonidren	HMDB
Amonidrin	HMDB
Aresol	HMDB
Benylin-e	HMDB
Bronchol	HMDB
Glycerin ether	HMDB
Glycerin guaiacolate	HMDB
Glycero-guaiacol ether	HMDB
Glycerol a-(2-methoxyphenyl) ether	HMDB
Glycerol a-(O-methoxyphenyl)ether	HMDB
Glycerol a-guaiacyl ether	HMDB
Glycerol a-guiacyl ether	HMDB
Glycerol a-monoguaiacol ether	HMDB
Glycerol guaiacolate	HMDB
Glycerol mono(2-methoxyphenyl) ether	HMDB
Glycerol-a-guajakolether	HMDB
Glycerol-alpha-guajakolether	HMDB
Glyceryl guaiacol	HMDB
Glyceryl guaiacol ether	HMDB
Glyceryl guaiacolate	HMDB
Glyceryl guaiacolate ether	HMDB
Glyceryl guaiacyl ether	HMDB
Glyceryl guaicolate	HMDB
Glyceryl guiacolate	HMDB
Glycerylguaiacol	HMDB
Guaiacol glycerol ether	HMDB
Guaiacol glyceryl ether	HMDB
Guaiacolglicerinetere	HMDB
Guaiacuran	HMDB
Guaiacurane	HMDB
Guaiacyl glyceryl ether	HMDB
Guaiamar	HMDB
Guaianesin	HMDB
Guaicol glycerine ether	HMDB
Guaicol glyceryl ether	HMDB
Guaifenesine	HMDB
Guaiphenesin	HMDB
Guaiphenesine	HMDB
Guaiphesin	HMDB
Methoxypropanediol	HMDB
Methphenoxydiol	HMDB
Metossipropandiolo	HMDB
O-Methoxyphenyl glyceryl ether	HMDB
Organidin NR	HMDB
p-Cresyl acetate	HMDB
Pneumomist	HMDB
Propanosedyl	HMDB
Reduton	HMDB
Breonesin	HMDB
Ether, guaiacol glyceryl	HMDB
Glyceryl ether, guaiacol	HMDB
Hytuss	HMDB
Guaiphenezine	HMDB
Humibid	HMDB
Scott-tussin	HMDB
Guaiacolate, glycerol	HMDB
Guiatuss	HMDB
Scott tussin	HMDB
ScottTussin	HMDB

Chemical Formula

C₁₀H₁₄O₄

Average Molecular Weight

198.2158

Monoisotopic Molecular Weight

198.089208936

IUPAC Name

3-(2-methoxyphenoxy)propane-1,2-diol

Traditional Name

guaifenesin

CAS Registry Number

93-14-1

SMILES

COC1=CC=CC=C1OCC(O)CO

InChI Identifier

InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3

InChI Key

HSRJKNPTNIJEKV-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
Methoxybenzene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
1,2-diol
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	78.5 °C	Not Available
Boiling Point	356.77 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	2904 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.39	SMITH,JT & VINJAMOORI,DT (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.9 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.34	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	51.24 m³·mol⁻¹	ChemAxon
Polarizability	20.59 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]+	144.691	31661259
DarkChem	[M-H]-	140.776	31661259
DeepCCS	[M+H]+	141.049	30932474
DeepCCS	[M-H]-	137.361	30932474
DeepCCS	[M-2H]-	174.597	30932474
DeepCCS	[M+Na]+	150.135	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.2	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	144.1	32859911
AllCCS	[M+Na-2H]-	145.0	32859911
AllCCS	[M+HCOO]-	146.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guaifenesin	COC1=CC=CC=C1OCC(O)CO	2423.9	Standard polar	33892256
Guaifenesin	COC1=CC=CC=C1OCC(O)CO	1660.6	Standard non polar	33892256
Guaifenesin	COC1=CC=CC=C1OCC(O)CO	1675.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Guaifenesin,1TMS,isomer #1	COC1=CC=CC=C1OCC(CO)O[Si](C)(C)C	1748.3	Semi standard non polar	33892256
Guaifenesin,1TMS,isomer #2	COC1=CC=CC=C1OCC(O)CO[Si](C)(C)C	1736.4	Semi standard non polar	33892256
Guaifenesin,2TMS,isomer #1	COC1=CC=CC=C1OCC(CO[Si](C)(C)C)O[Si](C)(C)C	1791.7	Semi standard non polar	33892256
Guaifenesin,1TBDMS,isomer #1	COC1=CC=CC=C1OCC(CO)O[Si](C)(C)C(C)(C)C	1992.8	Semi standard non polar	33892256
Guaifenesin,1TBDMS,isomer #2	COC1=CC=CC=C1OCC(O)CO[Si](C)(C)C(C)(C)C	1976.4	Semi standard non polar	33892256
Guaifenesin,2TBDMS,isomer #1	COC1=CC=CC=C1OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2256.1	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 - Guaifenesin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02h9-9700000000-9c7025c23632b898d401	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (2 TMS) - 70eV, Positive	splash10-0fmi-9432000000-342d4da0e22ae9b9aeec	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guaifenesin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-3900000000-022756bf476e39b7c0be	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaifenesin LC-ESI-qTof , Positive-QTOF	splash10-0hb9-2900000000-261d308d57fa6814ad4e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Guaifenesin , positive-QTOF	splash10-0hb9-2900000000-261d308d57fa6814ad4e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 10V, Negative-QTOF	splash10-006t-0900000000-0f11215eb276a39fd06b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 20V, Negative-QTOF	splash10-05fr-1900000000-4b965972285b96b9e5dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 40V, Negative-QTOF	splash10-0a4i-7900000000-4bcd84a8adc005d13314	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 10V, Negative-QTOF	splash10-00di-1900000000-b243c8d4b91c35158893	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 20V, Negative-QTOF	splash10-0a4i-9700000000-d4d9707e69287ac032f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 40V, Negative-QTOF	splash10-0a4i-9400000000-774a7e43dd3c0931c38f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 10V, Positive-QTOF	splash10-0002-1900000000-27c5135862d6c8167c73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 20V, Positive-QTOF	splash10-005a-5900000000-9b8da4dd94b7fb1f4514	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 40V, Positive-QTOF	splash10-0a4i-9600000000-73302276ee78da40b353	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 10V, Positive-QTOF	splash10-004i-1900000000-eb412f483f86ec8f705d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 20V, Positive-QTOF	splash10-0a4i-9700000000-4723ff7a6d82ffc57f34	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guaifenesin 40V, Positive-QTOF	splash10-0apj-9200000000-199acc3684b3ffda6264	2021-09-22	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
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	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

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00874

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023575

KNApSAcK ID

Not Available

Chemspider ID

3396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Guaifenesin

METLIN ID

4057

PubChem Compound

3516

PDB ID

Not Available

ChEBI ID

200157

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1382601

References

Synthesis Reference

Skursky, J. Resyl, a new derivative of guaiacol. Actas Ciba (1940), 181-2. CODEN: ACBABM CAN 36:1427 AN 1942:1427

Material Safety Data Sheet (MSDS)

Not Available

General References

SABA GM: [Glyceroguaiacol ether as muscle relaxant in anesthesia for gynecological surgery]. Minerva Anestesiol. 1957 Jan;23(1):19-21. [PubMed:13418392 ]

Showing metabocard for Guaifenesin (HMDB0004998)

MOL for HMDB0004998 (Guaifenesin)

3D MOL for HMDB0004998 (Guaifenesin)

3D SDF for HMDB0004998 (Guaifenesin)

3D-SDF for HMDB0004998 (Guaifenesin)

PDB for HMDB0004998 (Guaifenesin)

3D PDB for HMDB0004998 (Guaifenesin)

SMILES for HMDB0004998 (Guaifenesin)

INCHI for HMDB0004998 (Guaifenesin)

Structure for HMDB0004998 (Guaifenesin)

3D Structure for HMDB0004998 (Guaifenesin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra