Hmdb loader

Showing metabocard for Guaicyl acetate (HMDB0032030)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
Data?1677000090
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0032030 (Guaicyl acetate)

COC1=CC=CC=C1OC(C)=O
Download

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Guaicyl acetic acidGenerator
Diarginine-alpha-ketoglutarateMeSH
EucolMeSH
1-Acetoxy-2-methoxybenzeneHMDB
2-AcetoxyanisoleHMDB
2-Methoxyphenyl acetateHMDB
Acetyl guaiacolHMDB
FEMA 3687HMDB
Guaiacol acetateHMDB
Guaiacyl acetateHMDB
O-AcetoxyanisoleHMDB
O-AcetylguaiacolHMDB
O-Anisyl acetateHMDB
O-Methoxyphenyl acetateHMDB
Phenol, 2-methoxy-, 1-acetateHMDB
Phenol, 2-methoxy-, acetateHMDB
Phenol, O-methoxy-, acetateHMDB
Phenol, O-methoxy-, acetate (8ci)HMDB
2-Methoxyphenyl acetic acidGenerator
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
Not AvailableNot Available
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
PropertyValueSource
Water Solubility1.21 g/LALOGPS
logP1.64ALOGPS
logP1.42ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability16.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.33831661259
DarkChem[M-H]-136.10731661259
DeepCCS[M+H]+135.96330932474
DeepCCS[M-H]-132.51730932474
DeepCCS[M-2H]-169.71130932474
DeepCCS[M+Na]+144.93530932474
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+130.832859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.532859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-134.932859911
AllCCS[M+HCOO]-136.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.99 minutes32390414
Predicted by Siyang on May 30, 202212.5837 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.68 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1704.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid432.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid153.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid254.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid106.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid477.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid506.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)121.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1058.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid384.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1234.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid386.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate429.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA371.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water74.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Guaicyl acetateCOC1=CC=CC=C1OC(C)=O1989.1Standard polar33892256
Guaicyl acetateCOC1=CC=CC=C1OC(C)=O1264.1Standard non polar33892256
Guaicyl acetateCOC1=CC=CC=C1OC(C)=O1309.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Guaicyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9800000000-ec63e9aa7cde16c092682017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Guaicyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 10V, Positive-QTOFsplash10-014i-0900000000-543cf4b7c5535276cdee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Positive-QTOFsplash10-00or-1900000000-73bec9295406b4af56772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Positive-QTOFsplash10-0pdl-9800000000-e8c134b00f748424e3092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 10V, Negative-QTOFsplash10-014i-0900000000-cee42e9c18e3e0428e372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Negative-QTOFsplash10-0600-1900000000-9c46726a5430d5a7a3542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Negative-QTOFsplash10-0a4l-9800000000-c783108252afae43beae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 10V, Negative-QTOFsplash10-014i-2900000000-7c3a681f025af871bc682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-9f1da5d1a7a574aa71362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-529e77c0a80ff915def22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 10V, Positive-QTOFsplash10-004i-2900000000-b99ff691602e2d0c47c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Positive-QTOFsplash10-056s-5900000000-517bdae6c0660895c6de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Positive-QTOFsplash10-0kml-9400000000-0d98a0ed40abcf796d102021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .