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Showing metabocard for 3'-Methoxyacetophenone (HMDB0301754)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 16:53:55 UTC
Update Date2021-09-22 16:53:55 UTC
HMDB IDHMDB0301754
Secondary Accession NumbersNone
Metabolite Identification
Common Name3'-Methoxyacetophenone
Description3'-methoxyacetophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 3'-methoxyacetophenone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 3'-methoxyacetophenone can be found in sesame, which makes 3'-methoxyacetophenone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301754 (3'-Methoxyacetophenone)


  Mrv0541 02241221502D          

 11 11  0  0  0  0            999 V2000
    1.2670    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.5893    0.0000 C   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
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0301754 (3'-Methoxyacetophenone)

HMDB0301754
     RDKit          3D
3'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4368   -0.8645    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -1.1215    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.2443   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.8428   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    1.6989   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.4983   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.4068   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    0.1601    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -0.9912    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.9293   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.4513    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.7906   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.1147    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -1.6649    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.9772   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    2.5293   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.1917   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -0.7678    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.8661    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.2610    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -1.3258    0.9750 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  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0301754 (3'-Methoxyacetophenone)


  Mrv0541 02241221502D          

 11 11  0  0  0  0            999 V2000
    1.2670    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.5893    0.0000 C   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
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301754

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3

> <INCHI_KEY>
BAYUSCHCCGXLAY-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.99193583090709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.373222069

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.954934648655819

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83049813947291

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.924

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-methoxyacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0301754 (3'-Methoxyacetophenone)

HMDB0301754
     RDKit          3D
3'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4368   -0.8645    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -1.1215    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -0.2443   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.8428   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    1.6989   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    1.4983   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.4068   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    0.1601    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -0.9912    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    0.9293   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263   -0.4513    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.7906   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    0.1147    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -1.6649    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.9772   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    2.5293   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.1917   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -0.7678    1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.8661    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.2610    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -1.3258    0.9750 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  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0301754 (3'-Methoxyacetophenone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.365   5.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.031   4.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.031   3.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.365   2.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.699   3.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.699   4.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.365   7.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.699   8.030   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.031   8.030   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.302   2.640   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.302   1.100   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0301754 (3'-Methoxyacetophenone)

COMPND    HMDB0301754
HETATM    1  C1  UNL     1       3.437  -0.865   0.051  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.104  -1.122   0.436  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.090  -0.244  -0.003  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.391   0.843  -0.791  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.401   1.699  -1.219  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.931   1.498  -0.873  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.221   0.407  -0.083  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.596   0.160   0.301  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.993  -0.991   1.149  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.513   0.929  -0.079  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.226  -0.451   0.345  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.553  -0.791  -1.055  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.727   0.115   0.488  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.095  -1.665   0.401  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.440   0.977  -1.048  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.691   2.529  -1.831  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.673   2.192  -1.229  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.943  -0.768   1.686  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.140  -1.866   0.475  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.255  -1.261   1.904  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.438  -1.326   0.975  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8   11   11
CONECT    8    9   10   10
CONECT    9   18   19   20
CONECT   11   21
END
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SMILES for HMDB0301754 (3'-Methoxyacetophenone)

COC1=CC(=CC=C1)C(C)=O
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INCHI for HMDB0301754 (3'-Methoxyacetophenone)

InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-(3-methoxyphenyl)ethan-1-one
Traditional NameM-methoxyacetophenone
CAS Registry Number586-37-8
SMILES
COC1=CC(=CC=C1)C(C)=O
InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3
InChI KeyBAYUSCHCCGXLAY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.77ALOGPS
logP1.37ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.95ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability15.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+130.24732859911
AllCCS[M+H-H2O]+125.62832859911
AllCCS[M+Na]+135.79932859911
AllCCS[M+NH4]+134.55632859911
AllCCS[M-H]-130.56432859911
AllCCS[M+Na-2H]-131.94132859911
AllCCS[M+HCOO]-133.51732859911
DeepCCS[M+H]+134.78730932474
DeepCCS[M-H]-131.56330932474
DeepCCS[M-2H]-168.59730932474
DeepCCS[M+Na]+143.7230932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3'-Methoxyacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-3900000000-24ff6fe62c36cd821ee32017-07-27Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 10V, Positive-QTOFsplash10-0udi-0900000000-108c95d86499a1138a092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 20V, Positive-QTOFsplash10-0udi-0900000000-50e0f845ab8ac0e9d8e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 40V, Positive-QTOFsplash10-0ue9-9800000000-babc11cd3fa64dcf25342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-6762bf71c9a060ceb2e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 20V, Negative-QTOFsplash10-0002-0900000000-06d472990bde80c607b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 40V, Negative-QTOFsplash10-05oy-9400000000-96fa075fb48e5ad1c2ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 10V, Positive-QTOFsplash10-0006-9300000000-128b2bcb9ac4b07ff7ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 20V, Positive-QTOFsplash10-0006-9100000000-5c043c743a8b0d9072fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 40V, Positive-QTOFsplash10-0f96-9200000000-8f7701669eb00b43c3e92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-e0b12c10ffeec106d7592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 20V, Negative-QTOFsplash10-052b-1900000000-d0ba74f7cf481033118a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-Methoxyacetophenone 40V, Negative-QTOFsplash10-052f-9000000000-0923e71380fc1851b61d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB000359
KNApSAcK IDNot Available
Chemspider ID21111758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available