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Showing metabocard for Guaicyl acetate (HMDB0032030)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:21 UTC
Update Date2023-02-21 17:21:30 UTC
HMDB IDHMDB0032030
Secondary Accession Numbers
  • HMDB32030
Metabolite Identification
Common NameGuaicyl acetate
DescriptionGuaicyl acetate, also known as eucol, 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. Guaicyl acetate is a sweet, clove, and dry tasting compound. Based on a literature review very few articles have been published on Guaicyl acetate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032030 (Guaicyl acetate)

  Mrv0541 05061306192D          

 12 12  0  0  0  0            999 V2000
    1.4289    3.3000    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
    0.7145   -0.4125    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
    1.4289    2.4750    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 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
   -0.7145    1.2375    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032030 (Guaicyl acetate)

HMDB0032030
     RDKit          3D
Guaicyl acetate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1120   -2.0945    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -1.3195    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.0332    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    0.8800    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    2.2667    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    2.8169   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.9986   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    0.6091   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.2387   -0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.6367    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.5390   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.2223    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.6351    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.5476    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -2.8842   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.4699    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.9428    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    3.8902   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.3885   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -2.1442    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -2.1476   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.8866   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0032030 (Guaicyl acetate)

  Mrv0541 05061306192D          

 12 12  0  0  0  0            999 V2000
    1.4289    3.3000    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
    0.7145   -0.4125    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
    1.4289    2.4750    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 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
   -0.7145    1.2375    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032030

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3

> <INCHI_KEY>
BHJHPYFAYGAPLS-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.933144084303507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxyphenyl acetate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.4228355246666664

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.899926357546972

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
43.653600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-methoxyphenyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032030 (Guaicyl acetate)

HMDB0032030
     RDKit          3D
Guaicyl acetate
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1120   -2.0945    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -1.3195    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    0.0332    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555    0.8800    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    2.2667    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    2.8169   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060    1.9986   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    0.6091   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.2387   -0.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -0.6367    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.5390   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.2223    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978   -2.6351    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.5476    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -2.8842   -0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.4699    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.9428    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    3.8902   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    2.3885   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -2.1442    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -2.1476   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.8866   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0032030 (Guaicyl acetate)

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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1   10   12                                                  
CONECT    8    5    9   11                                                  
CONECT    9    6    8   12                                                  
CONECT   10    7                                                            
CONECT   11    2    8                                                       
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032030 (Guaicyl acetate)

COMPND    HMDB0032030
HETATM    1  C1  UNL     1      -2.112  -2.094   0.473  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.036  -1.319   0.084  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.929   0.033   0.039  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.956   0.880   0.403  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.823   2.267   0.349  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.633   2.817  -0.081  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.406   1.999  -0.450  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.247   0.609  -0.386  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.284  -0.239  -0.754  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.183  -0.637   0.205  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.335  -1.539  -0.052  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.041  -0.222   1.383  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.998  -2.635   1.415  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.089  -1.548   0.505  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.267  -2.884  -0.320  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.890   0.470   0.740  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.612   2.943   0.628  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.517   3.890  -0.128  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.365   2.388  -0.796  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.542  -2.144   0.852  1.00  0.00           H  
HETATM   21  H9  UNL     1       3.217  -2.148  -0.955  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.239  -0.887  -0.215  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   20   21   22
END
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SMILES for HMDB0032030 (Guaicyl acetate)

COC1=CC=CC=C1OC(C)=O
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INCHI for HMDB0032030 (Guaicyl acetate)

InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O3
Average Molecular Weight166.1739
Monoisotopic Molecular Weight166.062994186
IUPAC Name2-methoxyphenyl acetate
Traditional NameO-methoxyphenyl acetate
CAS Registry Number613-70-7
SMILES
COC1=CC=CC=C1OC(C)=O
InChI Identifier
InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3
InChI KeyBHJHPYFAYGAPLS-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point31.5 °CNot Available
Boiling Point122.00 to 124.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility4249 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.38Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008730
KNApSAcK IDNot Available
Chemspider ID55102
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61155
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .