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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:50:06 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034056

Secondary Accession Numbers

HMDB34056

Metabolite Identification

Common Name

5-(3,4-Methylenedioxyphenyl)pentanoic acid

Description

5-(3,4-Methylenedioxyphenyl)pentanoic acid 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. 5-(3,4-Methylenedioxyphenyl)pentanoic acid has been detected, but not quantified in, herbs and spices. This could make 5-(3,4-methylenedioxyphenyl)pentanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(3,4-Methylenedioxyphenyl)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0034056
     RDKit          3D
5-(3,4-Methylenedioxyphenyl)pentanoic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.9325    1.6237   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    1.3571   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    2.4416    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.0035    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.7057    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -0.8545   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.5849   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.9174   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.1854    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.5683    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763    0.3804    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.6862   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.0476   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.6712   -0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    1.5181    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.1941    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    2.2712    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.6501   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.0487    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -1.7066    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.1017    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.0873   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.4628   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.6230   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -2.6642   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.9290    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.7902    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    0.2848   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    2.4665    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    0.6689    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 13  8  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv0541 05061307322D          

 16 17  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -2.8579    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   -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
    2.6985    0.4125    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    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  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  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034056

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)

> <INCHI_KEY>
VSLFLWQBWGEPBW-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.480301811682185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2H-1,3-benzodioxol-5-yl)pentanoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.567933568

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8745805214556013

> <JCHEM_PKA_STRONGEST_BASIC>
-4.736786885005781

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
56.93550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2H-1,3-benzodioxol-5-yl)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034056
     RDKit          3D
5-(3,4-Methylenedioxyphenyl)pentanoic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.9325    1.6237   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    1.3571   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    2.4416    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.0035    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.7057    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -0.8545   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.5849   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.9174   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.1854    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.5683    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763    0.3804    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.6862   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.0476   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.6712   -0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    1.5181    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.1941    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    2.2712    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.6501   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.0487    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -1.7066    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.1017    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.0873   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.4628   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.6230   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -2.6642   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.9290    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.7902    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    0.2848   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    2.4665    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    0.6689    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 13  8  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END

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   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   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  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.132  -0.476   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   12                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8   15   16                                                       
CONECT    9    3    5    7                                                  
CONECT   10    6   11   15                                                  
CONECT   11    7   10   16                                                  
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   10                                                       
CONECT   16    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0034056
HETATM    1  O1  UNL     1      -2.932   1.624  -1.590  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.387   1.357  -0.465  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.833   2.442   0.305  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.462  -0.003   0.052  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.138  -0.706   0.056  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.537  -0.854  -1.293  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.200  -1.585  -1.261  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.822  -0.917  -0.453  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.026  -1.185   0.866  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.981  -0.568   1.650  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.776   0.380   1.052  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.611   0.686  -0.269  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.639   0.048  -1.036  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.530   1.671  -0.640  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.585   1.518   0.323  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.816   1.194   1.497  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.280   2.271   1.200  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.145  -0.650  -0.562  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.859   0.049   1.111  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.197  -1.707   0.550  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.494  -0.102   0.756  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.356   0.087  -1.846  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.225  -1.463  -1.915  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.188  -1.623  -2.309  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.325  -2.664  -0.973  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.408  -1.929   1.341  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.138  -0.790   2.703  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.506   0.285  -2.070  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.119   2.467   0.405  1.00  0.00           H  
HETATM   30  H14 UNL     1       5.223   0.669   0.022  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   13
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   16
CONECT   12   13   13   14
CONECT   13   28
CONECT   14   15
CONECT   15   16   29   30
END

HMDB0034056
     RDKit          3D
5-(3,4-Methylenedioxyphenyl)pentanoic acid
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.9325    1.6237   -1.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    1.3571   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332    2.4416    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -0.0035    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -0.7057    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -0.8545   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -1.5849   -1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -0.9174   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.1854    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.5683    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763    0.3804    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    0.6862   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    0.0476   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305    1.6712   -0.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    1.5181    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.1941    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    2.2712    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449   -0.6501   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.0487    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -1.7066    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -0.1017    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.0873   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.4628   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -1.6230   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247   -2.6642   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -1.9290    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -0.7902    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    0.2848   -2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192    2.4665    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    0.6689    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 13  8  1  0
 16 11  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(3,4-Methylenedioxyphenyl)pentanoate	Generator
1,3-Benzodioxole-5-pentanoic acid, 9ci	HMDB
Piperhydronic acid	HMDB
Tetrahydropiperinic acid	HMDB
5-(2H-1,3-Benzodioxol-5-yl)pentanoate	Generator

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.2372

Monoisotopic Molecular Weight

222.089208936

IUPAC Name

5-(2H-1,3-benzodioxol-5-yl)pentanoic acid

Traditional Name

5-(2H-1,3-benzodioxol-5-yl)pentanoic acid

CAS Registry Number

41917-45-7

SMILES

OC(=O)CCCCC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C12H14O4/c13-12(14)4-2-1-3-9-5-6-10-11(7-9)16-8-15-10/h5-7H,1-4,8H2,(H,13,14)

InChI Key

VSLFLWQBWGEPBW-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Medium-chain fatty acid
Heterocyclic fatty acid
Benzenoid
Fatty acyl
Fatty acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034056)
Cytoplasm (HMDB: HMDB0034056)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034056)

Source

Exogenous

Food

Food (HMDB: HMDB0034056)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034056)

Not Available

Nutrient (HMDB: HMDB0034056)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	100 - 101 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	119.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.48	ALOGPS
logP	2.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.94 m³·mol⁻¹	ChemAxon
Polarizability	23.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	153.32	31661259
DarkChem	[M-H]-	147.956	31661259
DeepCCS	[M+H]+	148.701	30932474
DeepCCS	[M-H]-	146.306	30932474
DeepCCS	[M-2H]-	180.542	30932474
DeepCCS	[M+Na]+	155.132	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.4	32859911
AllCCS	[M+Na]+	154.5	32859911
AllCCS	[M-H]-	153.4	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	153.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3,4-Methylenedioxyphenyl)pentanoic acid	OC(=O)CCCCC1=CC2=C(OCO2)C=C1	2956.6	Standard polar	33892256
5-(3,4-Methylenedioxyphenyl)pentanoic acid	OC(=O)CCCCC1=CC2=C(OCO2)C=C1	1838.2	Standard non polar	33892256
5-(3,4-Methylenedioxyphenyl)pentanoic acid	OC(=O)CCCCC1=CC2=C(OCO2)C=C1	1898.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3,4-Methylenedioxyphenyl)pentanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCC1=CC=C2OCOC2=C1	1962.0	Semi standard non polar	33892256
5-(3,4-Methylenedioxyphenyl)pentanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC=C2OCOC2=C1	2190.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-3900000000-2588ec3045621d282c60	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-009i-6920000000-06605717eb8872466580	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 10V, Positive-QTOF	splash10-05fr-0390000000-d81a87f577ec3dd85c9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 20V, Positive-QTOF	splash10-06vi-2940000000-3702ed36686a5ac86d5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 40V, Positive-QTOF	splash10-0frx-7900000000-40a47af3615eec41b36b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 10V, Negative-QTOF	splash10-00di-0290000000-457f8e879ab73b4ffddc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 20V, Negative-QTOF	splash10-00fr-1790000000-8287dd9e22bdc86d5965	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 40V, Negative-QTOF	splash10-0a4l-9610000000-d593d5f8d49d4799a816	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 10V, Positive-QTOF	splash10-00di-0290000000-d330ce85a46ce3c2013e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 20V, Positive-QTOF	splash10-072i-1920000000-76fad3348a9f7d0ed0f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 40V, Positive-QTOF	splash10-002o-9800000000-dc799d8a324b239e6836	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 10V, Negative-QTOF	splash10-00di-0090000000-e696c56af8179794e7ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 20V, Negative-QTOF	splash10-00di-1290000000-1888825c437033252348	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3,4-Methylenedioxyphenyl)pentanoic acid 40V, Negative-QTOF	splash10-0a4l-2900000000-ca03863ab3b787d9da2d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012302

KNApSAcK ID

C00054495

Chemspider ID

4479488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321853

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840121

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-(3,4-Methylenedioxyphenyl)pentanoic acid (HMDB0034056)

MOL for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D MOL for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D SDF for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D-SDF for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

PDB for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D PDB for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

SMILES for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

INCHI for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

Structure for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

3D Structure for HMDB0034056 (5-(3,4-Methylenedioxyphenyl)pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra