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Showing metabocard for Piperonyl acetate (HMDB0032614)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:47 UTC
Update Date2023-02-21 17:22:29 UTC
HMDB IDHMDB0032614
Secondary Accession Numbers
  • HMDB32614
Metabolite Identification
Common NamePiperonyl acetate
DescriptionPiperonyl acetate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Piperonyl acetate is a sweet, bitter, and floral tasting compound. Piperonyl acetate has been detected, but not quantified in, green vegetables. This could make piperonyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Piperonyl acetate.
Structure
Data?1677000149
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032614 (Piperonyl acetate)

  Mrv0541 05061306352D          

 14 15  0  0  0  0            999 V2000
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for HMDB0032614 (Piperonyl acetate)

HMDB0032614
     RDKit          3D
Piperonyl acetate
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6083    0.1197    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.0901    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    1.1594    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -1.0981   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -1.2020   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -0.6388   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.5854   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    1.1100   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    0.4524   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.7855   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.3168   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -1.2195    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -0.0426    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    0.7334   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.3095    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    0.9213    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.8513    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.7357   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -2.3033   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.1671   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    2.0718   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.2929    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.4402    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -0.2350    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 11  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
M  END
Download

3D SDF for HMDB0032614 (Piperonyl acetate)

  Mrv0541 05061306352D          

 14 15  0  0  0  0            999 V2000
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032614

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3

> <INCHI_KEY>
PFWYHTORQZAGCA-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.260681453139817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2H-1,3-benzodioxol-5-ylmethyl acetate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2702549266666667

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.739866004588901

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
47.79230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperonyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032614 (Piperonyl acetate)

HMDB0032614
     RDKit          3D
Piperonyl acetate
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6083    0.1197    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.0901    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    1.1594    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488   -1.0981   -0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -1.2020   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -0.6388   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.5854   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    1.1100   -1.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    0.4524   -0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.7855   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -1.3168   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -1.2195    0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -0.0426    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763    0.7334   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.3095    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    0.9213    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.8513    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.7357   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -2.3033   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.1671   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    2.0718   -1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.2929    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.4402    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9701   -0.2350    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 11  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
 11 22  1  0
 13 23  1  0
 13 24  1  0
M  END
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PDB for HMDB0032614 (Piperonyl 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      12.789   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.122   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    8   10                                                       
CONECT    5    8   12                                                       
CONECT    6   13   14                                                       
CONECT    7    1   11   12                                                  
CONECT    8    2    4    5                                                  
CONECT    9    3   10   13                                                  
CONECT   10    4    9   14                                                  
CONECT   11    7                                                            
CONECT   12    5    7                                                       
CONECT   13    6    9                                                       
CONECT   14    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0032614 (Piperonyl acetate)

COMPND    HMDB0032614
HETATM    1  C1  UNL     1       3.608   0.120   1.740  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.707   0.090   0.531  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.261   1.159   0.041  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.349  -1.098  -0.067  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.517  -1.202  -1.190  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.171  -0.639  -0.965  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.130   0.585  -1.508  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.401   1.110  -1.287  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.362   0.452  -0.549  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.039  -0.785  -0.007  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.773  -1.317  -0.223  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.170  -1.219   0.677  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.895  -0.043   0.998  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.676   0.733  -0.178  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.619   0.310   1.368  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.234   0.921   2.433  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.582  -0.851   2.265  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.971  -0.736  -2.093  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.427  -2.303  -1.414  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.569   1.167  -2.104  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.666   2.072  -1.702  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.540  -2.293   0.213  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.393   0.440   1.853  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.970  -0.235   1.168  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   14
CONECT   10   11   11   12
CONECT   11   22
CONECT   12   13
CONECT   13   14   23   24
END
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SMILES for HMDB0032614 (Piperonyl acetate)

CC(=O)OCC1=CC2=C(OCO2)C=C1
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INCHI for HMDB0032614 (Piperonyl acetate)

InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC10H10O4
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
IUPAC Name2H-1,3-benzodioxol-5-ylmethyl acetate
Traditional Namepiperonyl acetate
CAS Registry Number326-61-4
SMILES
CC(=O)OCC1=CC2=C(OCO2)C=C1
InChI Identifier
InChI=1S/C10H10O4/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9/h2-4H,5-6H2,1H3
InChI KeyPFWYHTORQZAGCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Benzenoid
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point51 °CNot Available
Boiling Point150.00 to 151.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.938 (est)The Good Scents Company Information System
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 IDFDB010555
KNApSAcK IDC00057346
Chemspider ID9101
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9473
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1020671
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.. .