Showing metabocard for Vanillyl acetate (MMDBc0033727)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:00:40 UTC
Update Date2024-09-29 06:56:38 UTC
Metabolite IDMMDBc0033727
Metabolite Identification
Common NameVanillyl acetate
DescriptionVanillin acetate is found in pulses. Vanillin acetate is a flavouring material. Vanillin acetate is present in fermented soya hydrolysate (shoyu
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f47056f3940>


  Mrv0541 05061304502D          

 14 14  0  0  0  0            999 V2000
    2.1434    2.0625    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
    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
    0.7145   -1.2375    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
    0.0000   -1.6500    0.0000 O   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
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f47056f3940>

HMDB0029663
     RDKit          3D
Vanillin acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.1778    3.0298    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.7717   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.5889   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.5045   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.7066   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.7636    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -1.8508    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.8878   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -1.8142   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.5989   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.5638   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.6807    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.6403    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.8213    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    3.0237    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    3.7324    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    3.5027   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    1.4397    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    0.1517    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -2.8093   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.7500   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.4165    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -1.2382   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.0362    1.1312 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  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  0
 13 23  1  0
 13 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f47056f3940>


  Mrv0541 05061304502D          

 14 14  0  0  0  0            999 V2000
    2.1434    2.0625    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
    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
    0.7145   -1.2375    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
    0.0000   -1.6500    0.0000 O   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
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033727

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3

> <INCHI_KEY>
PZSJOBKRSVRODF-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.200947977320826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-formyl-2-methoxyphenyl acetate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.1353378693333331

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9047114780159635

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
50.237600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-formyl-2-methoxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f47056f3940>

HMDB0029663
     RDKit          3D
Vanillin acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.1778    3.0298    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.7717   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    0.5889   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.5045   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.7066   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.7636    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399   -1.8508    0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857   -1.8878   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -1.8142   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.5989   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.5638   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.6807    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.6403    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.8213    1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    3.0237    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    3.7324    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    3.5027   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    1.4397    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664    0.1517    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -2.8093   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -2.7500   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    0.4165    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269   -1.2382   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.0362    1.1312 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  1  0
  6  7  2  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 13 22  1  0
 13 23  1  0
 13 24  1  0
M  END
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PDB for #<Metabolite:0x00007f47056f3940>

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       4.001   3.850   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       1.334  -2.310   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       1.334  -0.770   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  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+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    7                                                            
CONECT    2   13                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8   10                                                       
CONECT    6    8   11                                                       
CONECT    7    1   12   14                                                  
CONECT    8    3    5    6                                                  
CONECT    9    4   10   14                                                  
CONECT   10    5    9   13                                                  
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    2   10                                                       
CONECT   14    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for #<Metabolite:0x00007f47056f3940>

COMPND    HMDB0029663
HETATM    1  C1  UNL     1      -0.178   3.030   0.067  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.374   1.772  -0.149  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.344   0.589  -0.194  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.711   0.505  -0.029  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.368  -0.707  -0.086  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.814  -0.764   0.092  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.440  -1.851   0.046  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.686  -1.888  -0.309  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.325  -1.814  -0.474  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.331  -0.599  -0.417  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.716  -0.564  -0.590  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.578  -0.681   0.490  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.051  -0.640   0.279  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.160  -0.821   1.654  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.090   3.024   0.715  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.538   3.732   0.585  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.399   3.503  -0.907  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.238   1.440   0.146  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.366   0.152   0.268  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.253  -2.809  -0.344  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.196  -2.750  -0.649  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.330   0.416   0.031  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.327  -1.238  -0.632  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.609  -1.036   1.131  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   18
CONECT    5    6    8    8
CONECT    6    7    7   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   22   23   24
END
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SMILES for #<Metabolite:0x00007f47056f3940>

COC1=C(OC(C)=O)C=CC(C=O)=C1
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INCHI for #<Metabolite:0x00007f47056f3940>

InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
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Synonyms
ValueSource
4-(Acetyloxy)-3-methoxybenzaldehydeChEBI
4-O-AcetylvanillinChEBI
AcetylvanillinChEBI
Vanillin acetic acidGenerator
Benzaldehyde, 4-acetoxy-3-methoxyHMDB
FEMA 3108HMDB
Molecular FormulaC10H10O4
Average Mass194.184
Monoisotopic Mass194.057908808
IUPAC Name4-formyl-2-methoxyphenyl acetate
Traditional Name4-formyl-2-methoxyphenyl acetate
CAS Registry Number881-68-5
SMILES
COC1=C(OC(C)=O)C=CC(C=O)=C1
InChI Identifier
InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
InChI KeyPZSJOBKRSVRODF-UHFFFAOYSA-N