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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:45 UTC

Update Date

2023-02-21 17:22:28 UTC

HMDB ID

HMDB0032607

Secondary Accession Numbers

HMDB32607

Metabolite Identification

Common Name

(±)-threo-Anethole glycol

Description

(±)-threo-Anethole glycol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety (±)-threo-Anethole glycol has been detected, but not quantified in, fruits. This could make (±)-threo-anethole glycol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-threo-Anethole glycol.

Structure

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


  Mrv0541 09281207112D          

 13 13  0  0  0  0            999 V2000
   -0.2652   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -4.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -7.7197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4493   -8.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4493   -8.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -8.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -7.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
 10 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0032607

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10+/m0/s1

> <INCHI_KEY>
MRDZSBVJWOXBRW-OIBJUYFYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.642235869325887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.8344648656666667

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.349659989351196

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.458600736427947

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0493812709079693

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
49.718399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-12         0                                  
HETATM    1  C   UNK     0      -0.495  -9.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.829 -10.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.829 -12.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.495 -12.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.839 -12.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.839 -10.560   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.495  -8.250   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.839  -7.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.495 -14.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.839 -15.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.839 -16.720   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.829 -15.180   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.172 -14.410   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   12                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0032607
HETATM    1  C1  UNL     1       4.576  -0.224   0.829  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.509  -1.061   0.478  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.233  -0.551   0.189  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.224  -1.418  -0.149  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.027  -0.928  -0.434  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.351   0.404  -0.404  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.644   0.991  -0.692  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.892   1.952   0.321  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.824   0.104  -0.722  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.189  -0.433   0.670  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.806  -0.909  -1.636  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.684   1.268  -0.060  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.954   0.787   0.230  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.929   0.360  -0.052  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.275   0.508   1.606  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.372  -0.854   1.271  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.428  -2.496  -0.188  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.792  -1.623  -0.694  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.618   1.581  -1.636  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.790   1.502   1.198  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.699   0.753  -0.987  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.586   0.419   1.240  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.322  -0.922   1.145  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.020  -1.156   0.535  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.955  -0.655  -2.560  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.556   2.340  -0.002  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.777   1.453   0.503  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   12
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22   23   24
CONECT   11   25
CONECT   12   13   13   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Anethole glycol	HMDB

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

IUPAC Name

(1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol

Traditional Name

(1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol

CAS Registry Number

94497-49-1

SMILES

COC1=CC=C(C=C1)[C@H](O)[C@H](C)O

InChI Identifier

InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10+/m0/s1

InChI Key

MRDZSBVJWOXBRW-OIBJUYFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Secondary alcohol
1,2-diol
Ether
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032607)
Cytoplasm (HMDB: HMDB0032607)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032607)

Source

Exogenous

Food

Food (HMDB: HMDB0032607)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0032607)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032607)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	118 - 119 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	8572 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	24.3 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.83	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.72 m³·mol⁻¹	ChemAxon
Polarizability	19.64 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]+	143.879	31661259
DarkChem	[M-H]-	143.738	31661259
DeepCCS	[M+H]+	151.423	30932474
DeepCCS	[M-H]-	149.027	30932474
DeepCCS	[M-2H]-	182.276	30932474
DeepCCS	[M+Na]+	157.361	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	138.0	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.3	32859911
AllCCS	[M-H]-	141.8	32859911
AllCCS	[M+Na-2H]-	142.8	32859911
AllCCS	[M+HCOO]-	144.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-threo-Anethole glycol	COC1=CC=C(C=C1)[C@H](O)[C@H](C)O	2955.0	Standard polar	33892256
(??)-threo-Anethole glycol	COC1=CC=C(C=C1)[C@H](O)[C@H](C)O	1563.0	Standard non polar	33892256
(??)-threo-Anethole glycol	COC1=CC=C(C=C1)[C@H](O)[C@H](C)O	1592.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-threo-Anethole glycol,1TMS,isomer #1	COC1=CC=C([C@H](O[Si](C)(C)C)[C@H](C)O)C=C1	1649.4	Semi standard non polar	33892256
(??)-threo-Anethole glycol,1TMS,isomer #2	COC1=CC=C([C@H](O)[C@H](C)O[Si](C)(C)C)C=C1	1649.5	Semi standard non polar	33892256
(??)-threo-Anethole glycol,2TMS,isomer #1	COC1=CC=C([C@H](O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C)C=C1	1692.7	Semi standard non polar	33892256
(??)-threo-Anethole glycol,1TBDMS,isomer #1	COC1=CC=C([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O)C=C1	1892.2	Semi standard non polar	33892256
(??)-threo-Anethole glycol,1TBDMS,isomer #2	COC1=CC=C([C@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C)C=C1	1895.4	Semi standard non polar	33892256
(??)-threo-Anethole glycol,2TBDMS,isomer #1	COC1=CC=C([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O[Si](C)(C)C(C)(C)C)C=C1	2169.1	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 - (±)-threo-Anethole glycol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-7900000000-757249477c78a9528719	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-threo-Anethole glycol GC-MS (2 TMS) - 70eV, Positive	splash10-0999-8794000000-faaca0763d51755e4c8f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-threo-Anethole glycol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-threo-Anethole glycol 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 - (±)-threo-Anethole glycol 10V, Positive-QTOF	splash10-00lr-0900000000-3ed98b4920ef036f36e3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 20V, Positive-QTOF	splash10-0159-0900000000-43fb1a6ce8ef38b70bf9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 40V, Positive-QTOF	splash10-05nk-3900000000-44bbed2b50b234ef807a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 10V, Negative-QTOF	splash10-001i-0900000000-73660ea6a9b565fac272	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 20V, Negative-QTOF	splash10-0a59-1900000000-e655bc85755f978c714a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 40V, Negative-QTOF	splash10-0a4i-6900000000-1f3fce2f56f27bcbbfbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 10V, Negative-QTOF	splash10-001i-0900000000-7760afff0d9ed7224186	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 20V, Negative-QTOF	splash10-05gi-1900000000-3642810d8465f44657e0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 40V, Negative-QTOF	splash10-052f-9700000000-480a5dbc59b69f58c97e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 10V, Positive-QTOF	splash10-00xr-0900000000-1cc31916a31256190af8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 20V, Positive-QTOF	splash10-05mk-3900000000-aa9c121116f81818c55e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-threo-Anethole glycol 40V, Positive-QTOF	splash10-0a59-9600000000-a5992cd22bdfa5648dc4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB012369

KNApSAcK ID

Not Available

Chemspider ID

10276083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3016654

PDB ID

Not Available

ChEBI ID

168966

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1830471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-threo-Anethole glycol (HMDB0032607)

MOL for HMDB0032607 ((±)-threo-Anethole glycol)

3D MOL for HMDB0032607 ((±)-threo-Anethole glycol)

3D SDF for HMDB0032607 ((±)-threo-Anethole glycol)

3D-SDF for HMDB0032607 ((±)-threo-Anethole glycol)

PDB for HMDB0032607 ((±)-threo-Anethole glycol)

3D PDB for HMDB0032607 ((±)-threo-Anethole glycol)

SMILES for HMDB0032607 ((±)-threo-Anethole glycol)

INCHI for HMDB0032607 ((±)-threo-Anethole glycol)

Structure for HMDB0032607 ((±)-threo-Anethole glycol)

3D Structure for HMDB0032607 ((±)-threo-Anethole glycol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra