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Showing metabocard for Isoeugenol formate (HMDB0037277)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:11 UTC
Update Date2023-02-21 17:25:45 UTC
HMDB IDHMDB0037277
Secondary Accession Numbers
  • HMDB37277
Metabolite Identification
Common NameIsoeugenol formate
DescriptionIsoeugenol formate belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Isoeugenol formate is a sweet, clove, and green tasting compound. Based on a literature review very few articles have been published on Isoeugenol formate.
Structure
Data?1677000345
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037277 (Isoeugenol formate)

  Mrv0541 05061309412D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145   -1.2375    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
    1.4289    0.8250    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    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  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
Download

3D MOL for HMDB0037277 (Isoeugenol formate)

HMDB0037277
     RDKit          3D
Isoeugenol formate
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6727    0.9431    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.4800   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.9695    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -0.2577    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.9952    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.5312    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    0.8280    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    1.3910    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    2.1056   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    2.2128   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.4508    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.2032   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -2.5066   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.9773    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.0762   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    1.6330   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    1.2720    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -1.1933   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -2.0923   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.6031    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    2.5349    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    2.5463    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -3.2113    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -2.5125   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -2.8328   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -1.9853   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0037277 (Isoeugenol formate)

  Mrv0541 05061309412D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145   -1.2375    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
    1.4289    0.8250    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    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  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>
HMDB0037277

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC=O)C=CC(\C=C/C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3-

> <INCHI_KEY>
QUUXIMKMPYPPDM-ARJAWSKDSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.030000137395707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.4974738793333335

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.901586922981488

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
54.522900000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037277 (Isoeugenol formate)

HMDB0037277
     RDKit          3D
Isoeugenol formate
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6727    0.9431    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -0.4800   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.9695    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -0.2577    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.9952    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.5312    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113    0.8280    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621    1.3910    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    2.1056   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    2.2128   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.4508    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -1.2032   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -2.5066   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -0.9773    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.0762   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    1.6330   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    1.2720    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   -1.1933   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -2.0923   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    1.6031    1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    2.5349    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    2.5463    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -3.2113    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -2.5125   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -2.8328   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -1.9853   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  9 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0037277 (Isoeugenol formate)

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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   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   0.000   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.310   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   13                                                            
CONECT    3    1    4                                                       
CONECT    4    3    9                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8   12   14                                                       
CONECT    9    4    5    7                                                  
CONECT   10    6   11   14                                                  
CONECT   11    7   10   13                                                  
CONECT   12    8                                                            
CONECT   13    2   11                                                       
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037277 (Isoeugenol formate)

COMPND    HMDB0037277
HETATM    1  C1  UNL     1       3.673   0.943   0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.374  -0.480  -0.047  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.179  -0.969   0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.979  -0.258   0.409  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.822   0.995   0.879  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.468   1.531   1.052  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.611   0.828   0.762  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.862   1.391   0.946  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.506   2.106  -0.056  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.876   2.213  -1.158  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.465  -0.451   0.284  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.589  -1.203  -0.024  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.477  -2.507  -0.512  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.208  -0.977   0.113  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.724   1.076  -0.372  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.067   1.633  -0.499  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.844   1.272   1.154  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.225  -1.193  -0.299  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.116  -2.092  -0.059  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.653   1.603   1.167  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.570   2.535   1.428  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.486   2.546   0.090  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.143  -3.211   0.278  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.778  -2.512  -1.385  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.469  -2.833  -0.900  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.149  -1.985  -0.267  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   18
CONECT    3    4   19
CONECT    4    5    5   14
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   11
CONECT    8    9
CONECT    9   10   10   22
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   23   24   25
CONECT   14   26
END
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SMILES for HMDB0037277 (Isoeugenol formate)

COC1=C(OC=O)C=CC(\C=C/C)=C1
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INCHI for HMDB0037277 (Isoeugenol formate)

InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isoeugenol formic acidGenerator
2-Methoxy-4-(1-propen-1-yl)phenyl formateHMDB
2-Methoxy-4-(1-propenyl)phenyl formateHMDB
2-Methoxy-4-propenylphenyl formateHMDB
4-(1-Propen-1-yl)-2-methoxyphenyl formateHMDB
FEMA 2474HMDB
Isoeugenyl formateHMDB
Phenol, 2-methoxy-4-(1-propenyl)-, formateHMDB
Phenol, 2-methoxy-4-propenyl, formateHMDB
2-Methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formic acidGenerator
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formate
Traditional Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl formate
CAS Registry Number7774-96-1
SMILES
COC1=C(OC=O)C=CC(\C=C/C)=C1
InChI Identifier
InChI=1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3-
InChI KeyQUUXIMKMPYPPDM-ARJAWSKDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point282.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.330 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB016295
KNApSAcK IDNot Available
Chemspider ID20127079
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20831812
PDB IDNot Available
ChEBI ID173925
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023541
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.. .