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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:38:22 UTC

Update Date

2023-02-21 17:28:31 UTC

HMDB ID

HMDB0041007

Secondary Accession Numbers

HMDB41007

Metabolite Identification

Common Name

1'-Hydroxychavicol acetate

Description

1'-Hydroxychavicol acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 1'-Hydroxychavicol acetate has been detected, but not quantified in, herbs and spices. This could make 1'-hydroxychavicol acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1'-Hydroxychavicol acetate.

Structure

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


  Mrv0541 05061312192D          

 14 14  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    1.2375    0.0000 C   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  3  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041007

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3

> <INCHI_KEY>
GKYVDAMMLMMJGZ-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.375540779594463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1-hydroxyprop-2-en-1-yl)phenyl acetate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.604173916333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.09823043609266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1932340072530705

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.83920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1-hydroxyprop-2-en-1-yl)phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1   11                                                       
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    2   12   14                                                  
CONECT    9    4    5   11                                                  
CONECT   10    6    7   14                                                  
CONECT   11    3    9   13                                                  
CONECT   12    8                                                            
CONECT   13   11                                                            
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0041007
HETATM    1  C1  UNL     1      -3.510   0.914   1.200  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.693  -0.318   0.740  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.764  -0.952  -0.221  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.737  -2.320   0.057  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.387  -0.413  -0.112  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.640  -0.806   0.980  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.633  -0.322   1.103  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.176   0.539   0.168  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.478   0.971   0.387  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.585   0.287  -0.103  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.975   0.722   0.115  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.343  -0.760  -0.765  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.411   0.904  -0.895  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.891   0.435  -1.060  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.186   1.359   1.891  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.646   1.463   0.852  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.546  -0.883   1.073  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.141  -0.801  -1.255  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.088  -2.736  -0.559  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.059  -1.474   1.707  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.214  -0.640   1.970  1.00  0.00           H  
HETATM   22  H8  UNL     1       5.074   1.796   0.330  1.00  0.00           H  
HETATM   23  H9  UNL     1       5.496   0.173   0.915  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.553   0.536  -0.824  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.832   1.576  -1.627  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.482   0.749  -1.927  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    5   18
CONECT    4   19
CONECT    5    6    6   14
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   13
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   22   23   24
CONECT   13   14   14   25
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1'-Hydroxychavicol acetic acid	Generator
4-(1-Hydroxyprop-2-en-1-yl)phenyl acetic acid	HMDB

Chemical Formula

C₁₁H₁₂O₃

Average Molecular Weight

192.2112

Monoisotopic Molecular Weight

192.07864425

IUPAC Name

4-(1-hydroxyprop-2-en-1-yl)phenyl acetate

Traditional Name

4-(1-hydroxyprop-2-en-1-yl)phenyl acetate

CAS Registry Number

101135-02-8

SMILES

CC(=O)OC1=CC=C(C=C1)C(O)C=C

InChI Identifier

InChI=1S/C11H12O3/c1-3-11(13)9-4-6-10(7-5-9)14-8(2)12/h3-7,11,13H,1H2,2H3

InChI Key

GKYVDAMMLMMJGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Carbonyl group
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: HMDB0041007)
Cytoplasm (HMDB: HMDB0041007)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041007)

Source

Exogenous

Food

Food (HMDB: HMDB0041007)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041007)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041007)

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	9052 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	3.15 g/L	ALOGPS
logP	2	ALOGPS
logP	1.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.84 m³·mol⁻¹	ChemAxon
Polarizability	20.38 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]+	145.348	31661259
DarkChem	[M-H]-	142.81	31661259
DeepCCS	[M+H]+	139.241	30932474
DeepCCS	[M-H]-	136.845	30932474
DeepCCS	[M-2H]-	171.805	30932474
DeepCCS	[M+Na]+	146.302	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.0	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	143.2	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1'-Hydroxychavicol acetate	CC(=O)OC1=CC=C(C=C1)C(O)C=C	2338.0	Standard polar	33892256
1'-Hydroxychavicol acetate	CC(=O)OC1=CC=C(C=C1)C(O)C=C	1512.4	Standard non polar	33892256
1'-Hydroxychavicol acetate	CC(=O)OC1=CC=C(C=C1)C(O)C=C	1591.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1'-Hydroxychavicol acetate,1TMS,isomer #1	C=CC(O[Si](C)(C)C)C1=CC=C(OC(C)=O)C=C1	1565.1	Semi standard non polar	33892256
1'-Hydroxychavicol acetate,1TBDMS,isomer #1	C=CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(OC(C)=O)C=C1	1829.3	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 - 1'-Hydroxychavicol acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ec-3900000000-5bc0d1a75c4e45f9fc3a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxychavicol acetate GC-MS (1 TMS) - 70eV, Positive	splash10-009y-9740000000-91c49577a739411e8b13	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1'-Hydroxychavicol acetate 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 - 1'-Hydroxychavicol acetate 10V, Positive-QTOF	splash10-005c-0900000000-1df0cdfd2f51ce6acd6a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 20V, Positive-QTOF	splash10-001i-0900000000-d115f906e8b4b43bff10	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 40V, Positive-QTOF	splash10-001i-4900000000-32064697f1383296b28b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 10V, Negative-QTOF	splash10-0006-0900000000-5f6a61d72c010cebe5a5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 20V, Negative-QTOF	splash10-0537-2900000000-aaf12c6027352a552eb5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 40V, Negative-QTOF	splash10-0537-8900000000-8cfd5c242c69a4613742	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 10V, Negative-QTOF	splash10-000y-2900000000-3dca742dfa9e804c0ddf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 20V, Negative-QTOF	splash10-001l-3900000000-b8e90a379f5fe0d20154	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 40V, Negative-QTOF	splash10-053u-9600000000-b36c6f18e514cb9c6e78	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 10V, Positive-QTOF	splash10-0006-0900000000-460759b5f3a913a59e1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 20V, Positive-QTOF	splash10-003u-1900000000-f28584e4ade0bffd0757	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1'-Hydroxychavicol acetate 40V, Positive-QTOF	splash10-0gz9-9600000000-bfbd7ab4a6aec0aa2fc0	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB020867

KNApSAcK ID

C00056340

Chemspider ID

34529447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71596738

PDB ID

Not Available

ChEBI ID

173929

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1626911

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 1'-Hydroxychavicol acetate (HMDB0041007)

MOL for HMDB0041007 (1'-Hydroxychavicol acetate)

3D MOL for HMDB0041007 (1'-Hydroxychavicol acetate)

3D SDF for HMDB0041007 (1'-Hydroxychavicol acetate)

3D-SDF for HMDB0041007 (1'-Hydroxychavicol acetate)

PDB for HMDB0041007 (1'-Hydroxychavicol acetate)

3D PDB for HMDB0041007 (1'-Hydroxychavicol acetate)

SMILES for HMDB0041007 (1'-Hydroxychavicol acetate)

INCHI for HMDB0041007 (1'-Hydroxychavicol acetate)

Structure for HMDB0041007 (1'-Hydroxychavicol acetate)

3D Structure for HMDB0041007 (1'-Hydroxychavicol acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra