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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:04:40 UTC

Update Date

2022-03-07 02:56:37 UTC

HMDB ID

HMDB0040521

Secondary Accession Numbers

HMDB40521

Metabolite Identification

Common Name

Dipiperamide D

Description

Dipiperamide D 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. Based on a literature review very few articles have been published on Dipiperamide D.

Structure

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


  Mrv0541 02241219082D          

 44 50  0  0  0  0            999 V2000
    0.2564    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -2.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9444   -3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    3.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    2.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  2  0  0  0  0
  7 32  2  0  0  0  0
  8 20  1  0  0  0  0
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 32 33  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0040521
     RDKit          3D
Dipiperamide D
 84 90  0  0  0  0  0  0  0  0999 V2000
    4.1349   -3.0663   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -1.9567   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.7888   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.8316    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.7067    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.2456   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.5862    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    2.6238   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    4.0016    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    4.2807    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    5.6165    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    6.6273    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 84  1  0
M  END


  Mrv0541 02241219082D          

 44 50  0  0  0  0            999 V2000
    0.2564    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4879    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6629   -2.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246   -0.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -2.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6153    3.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1854    3.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6978   -3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    3.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    2.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  2  0  0  0  0
  7 32  2  0  0  0  0
  8 20  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040521

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2/b11-7+,12-8+,16-13+

> <INCHI_KEY>
ZWDCRRZEPLDPMM-DSBBEBOLSA-N

> <FORMULA>
C36H40N2O6

> <MOLECULAR_WEIGHT>
596.7126

> <EXACT_MASS>
596.288637022

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.62333235016435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.144253043000002

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.766836678910175

> <JCHEM_POLAR_SURFACE_AREA>
77.54000000000002

> <JCHEM_REFRACTIVITY>
170.12659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040521
     RDKit          3D
Dipiperamide D
 84 90  0  0  0  0  0  0  0  0999 V2000
    4.1349   -3.0663   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6868   -1.7888   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.8316    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.7067    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.2456   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.5862    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    2.6238   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    4.0016    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    4.2807    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    5.6165    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    6.6273    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2999   -1.7177   -3.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.0370   -4.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 44 83  1  0
 44 84  1  0
M  END

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       0.479   0.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.479  -1.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.016  -1.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.016   0.370   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.104   1.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.609   1.458   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.609  -2.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.104  -2.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.644   1.458   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.414   2.792   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.414   4.332   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       6.903   2.395   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.149   1.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.919   2.792   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.459   2.792   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.149   4.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.919   5.456   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.459   5.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.229   4.124   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.104  -3.798   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       4.526  -1.668   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.770  -4.571   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.770  -6.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.104  -6.883   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.436  -6.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.436  -4.571   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.749   5.102   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.749   6.642   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.414   7.412   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.079   6.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.079   5.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.149  -2.258   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.919  -3.593   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.459  -3.593   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.229  -4.928   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.459  -6.262   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.919  -6.262   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.149  -4.928   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.738  -5.249   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.903  -6.783   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.496  -7.412   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.491   6.601   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.903   5.972   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.741   4.435   0.000  0.00  0.00           O+0
CONECT    1    2    4    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    1    3    5                                                  
CONECT    5    4    9                                                       
CONECT    6    1   13                                                       
CONECT    7    2   32                                                       
CONECT    8    3   20   21                                                  
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   27   31                                                  
CONECT   12   10                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   19                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   15   18   44                                                  
CONECT   20    8   22   26                                                  
CONECT   21    8                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   20   25                                                       
CONECT   27   11   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   11   30                                                       
CONECT   32    7   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   33   37                                                       
CONECT   39   35   40                                                       
CONECT   40   39   41                                                       
CONECT   41   36   40                                                       
CONECT   42   18   43                                                       
CONECT   43   42   44                                                       
CONECT   44   19   43                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

COMPND    HMDB0040521
HETATM    1  O1  UNL     1       4.135  -3.066  -1.877  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.986  -1.957  -1.187  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.687  -1.789  -0.606  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.207  -0.832   0.121  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.848  -0.707   0.698  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.040   0.246  -0.196  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.196   1.586   0.405  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.146   2.624  -0.405  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.349   4.002   0.000  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.614   4.281   1.320  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.810   5.616   1.703  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.740   6.627   0.792  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.472   6.333  -0.536  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.277   5.039  -0.942  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.450   7.512  -1.277  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.738   8.584  -0.428  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.883   7.996   0.865  1.00  0.00           O  
HETATM   18  C15 UNL     1      -1.133  -0.685  -0.024  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.805  -1.042  -1.317  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.118  -1.136  -1.335  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.896  -1.471  -2.507  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.300  -1.718  -3.702  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.121  -2.037  -4.794  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.493  -2.099  -4.656  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.079  -1.848  -3.449  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.287  -1.538  -2.387  1.00  0.00           C  
HETATM   27  O4  UNL     1      -7.451  -1.979  -3.595  1.00  0.00           O  
HETATM   28  C24 UNL     1      -7.657  -2.719  -4.808  1.00  0.00           C  
HETATM   29  O5  UNL     1      -6.523  -2.387  -5.559  1.00  0.00           O  
HETATM   30  C25 UNL     1      -0.169  -1.729   0.469  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.733  -2.533   1.540  1.00  0.00           C  
HETATM   32  O6  UNL     1      -0.938  -3.782   1.206  1.00  0.00           O  
HETATM   33  N1  UNL     1      -1.098  -2.229   2.843  1.00  0.00           N  
HETATM   34  C27 UNL     1      -0.939  -0.957   3.453  1.00  0.00           C  
HETATM   35  C28 UNL     1      -1.847  -0.755   4.655  1.00  0.00           C  
HETATM   36  C29 UNL     1      -1.883  -1.897   5.594  1.00  0.00           C  
HETATM   37  C30 UNL     1      -1.279  -3.169   5.100  1.00  0.00           C  
HETATM   38  C31 UNL     1      -1.698  -3.332   3.642  1.00  0.00           C  
HETATM   39  N2  UNL     1       5.124  -1.167  -1.161  1.00  0.00           N  
HETATM   40  C32 UNL     1       6.326  -1.636  -1.878  1.00  0.00           C  
HETATM   41  C33 UNL     1       7.556  -1.553  -1.022  1.00  0.00           C  
HETATM   42  C34 UNL     1       7.557  -0.392  -0.069  1.00  0.00           C  
HETATM   43  C35 UNL     1       6.645   0.675  -0.674  1.00  0.00           C  
HETATM   44  C36 UNL     1       5.210   0.091  -0.474  1.00  0.00           C  
HETATM   45  H1  UNL     1       1.956  -2.612  -0.795  1.00  0.00           H  
HETATM   46  H2  UNL     1       2.869  -0.005   0.341  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.964  -0.304   1.733  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.392   0.289  -1.225  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.397   1.742   1.434  1.00  0.00           H  
HETATM   50  H6  UNL     1       0.066   2.453  -1.484  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.686   3.539   2.104  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.016   5.823   2.736  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.066   4.760  -1.964  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.108   9.324  -0.420  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.690   9.063  -0.739  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.843  -0.304   0.707  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.240  -1.215  -2.196  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.646  -0.943  -0.383  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.249  -1.675  -3.829  1.00  0.00           H  
HETATM   60  H16 UNL     1      -3.664  -2.233  -5.741  1.00  0.00           H  
HETATM   61  H17 UNL     1      -5.750  -1.339  -1.424  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.553  -2.336  -5.305  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.717  -3.785  -4.533  1.00  0.00           H  
HETATM   64  H20 UNL     1       0.088  -2.368  -0.436  1.00  0.00           H  
HETATM   65  H21 UNL     1       0.119  -0.920   3.852  1.00  0.00           H  
HETATM   66  H22 UNL     1      -1.096  -0.070   2.833  1.00  0.00           H  
HETATM   67  H23 UNL     1      -2.874  -0.483   4.335  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.444   0.148   5.192  1.00  0.00           H  
HETATM   69  H25 UNL     1      -2.951  -2.125   5.874  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.397  -1.647   6.573  1.00  0.00           H  
HETATM   71  H27 UNL     1      -0.174  -3.188   5.201  1.00  0.00           H  
HETATM   72  H28 UNL     1      -1.746  -4.015   5.643  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.790  -3.136   3.611  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.443  -4.306   3.229  1.00  0.00           H  
HETATM   75  H31 UNL     1       6.167  -2.684  -2.194  1.00  0.00           H  
HETATM   76  H32 UNL     1       6.429  -1.034  -2.807  1.00  0.00           H  
HETATM   77  H33 UNL     1       8.422  -1.425  -1.709  1.00  0.00           H  
HETATM   78  H34 UNL     1       7.760  -2.525  -0.489  1.00  0.00           H  
HETATM   79  H35 UNL     1       8.581  -0.013   0.037  1.00  0.00           H  
HETATM   80  H36 UNL     1       7.144  -0.710   0.921  1.00  0.00           H  
HETATM   81  H37 UNL     1       6.793   0.717  -1.752  1.00  0.00           H  
HETATM   82  H38 UNL     1       6.683   1.622  -0.139  1.00  0.00           H  
HETATM   83  H39 UNL     1       5.135   0.015   0.619  1.00  0.00           H  
HETATM   84  H40 UNL     1       4.556   0.835  -0.955  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   39
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6   30   47
CONECT    6    7   18   48
CONECT    7    8    8   49
CONECT    8    9   50
CONECT    9   10   10   14
CONECT   10   11   51
CONECT   11   12   12   52
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   54   55
CONECT   18   19   30   56
CONECT   19   20   20   57
CONECT   20   21   58
CONECT   21   22   22   26
CONECT   22   23   59
CONECT   23   24   24   60
CONECT   24   25   29
CONECT   25   26   26   27
CONECT   26   61
CONECT   27   28
CONECT   28   29   62   63
CONECT   30   31   64
CONECT   31   32   32   33
CONECT   33   34   38
CONECT   34   35   65   66
CONECT   35   36   67   68
CONECT   36   37   69   70
CONECT   37   38   71   72
CONECT   38   73   74
CONECT   39   40   44
CONECT   40   41   75   76
CONECT   41   42   77   78
CONECT   42   43   79   80
CONECT   43   44   81   82
CONECT   44   83   84
END

HMDB0040521
     RDKit          3D
Dipiperamide D
 84 90  0  0  0  0  0  0  0  0999 V2000
    4.1349   -3.0663   -1.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -1.9567   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.7888   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.8316    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483   -0.7067    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.2456   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    1.5862    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463    2.6238   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    4.0016    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    4.2807    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    5.6165    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    6.6273    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    6.3325   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    5.0385   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    7.5124   -1.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    8.5838   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    7.9962    0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329   -0.6848   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.0419   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.1360   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.4713   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.7177   -3.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -2.0370   -4.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -2.0986   -4.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786   -1.8485   -3.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870   -1.5384   -2.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -1.9787   -3.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565   -2.7194   -4.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231   -2.3868   -5.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -1.7294    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -2.5326    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -3.7821    1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -2.2295    2.8435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393   -0.9571    3.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -0.7549    4.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -1.8966    5.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -3.1690    5.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -3.3320    3.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -1.1674   -1.1609 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -1.6359   -1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   -1.5534   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -0.3916   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453    0.6747   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0911   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -2.6117   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -0.0053    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -0.3043    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923    0.2889   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    1.7416    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    2.4533   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    3.5387    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    5.8229    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    4.7599   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    9.3242   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    9.0634   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -0.3036    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.2151   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -0.9427   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.6755   -3.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -2.2333   -5.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7496   -1.3387   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1740   -3.1881    5.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -4.0153    5.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -3.1364    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -4.3059    3.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667   -2.6840   -2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292   -1.0337   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221   -1.4246   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599   -2.5249   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808   -0.0126    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445   -0.7104    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1353    0.0149    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dipiperamide D	MeSH

Chemical Formula

C₃₆H₄₀N₂O₆

Average Molecular Weight

596.7126

Monoisotopic Molecular Weight

596.288637022

IUPAC Name

(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one

Traditional Name

(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

O=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC1

InChI Identifier

InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2/b11-7+,12-8+,16-13+

InChI Key

ZWDCRRZEPLDPMM-DSBBEBOLSA-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
N-acyl-piperidine
Styrene
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040521)

Cellular substructure

Membrane (HMDB: HMDB0040521)

Source

Exogenous

Food

Food (HMDB: HMDB0040521)

Not Available

Nutrient (HMDB: HMDB0040521)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.06	ALOGPS
logP	5.14	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	2.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.13 m³·mol⁻¹	ChemAxon
Polarizability	67.62 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	241.622	31661259
DarkChem	[M-H]-	233.929	31661259
DeepCCS	[M+H]+	242.957	30932474
DeepCCS	[M-H]-	241.061	30932474
DeepCCS	[M-2H]-	274.304	30932474
DeepCCS	[M+Na]+	248.595	30932474
AllCCS	[M+H]+	241.3	32859911
AllCCS	[M+H-H2O]+	240.1	32859911
AllCCS	[M+NH4]+	242.5	32859911
AllCCS	[M+Na]+	242.8	32859911
AllCCS	[M-H]-	225.8	32859911
AllCCS	[M+Na-2H]-	228.4	32859911
AllCCS	[M+HCOO]-	231.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dipiperamide D	O=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC1	6621.6	Standard polar	33892256
Dipiperamide D	O=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC1	4793.9	Standard non polar	33892256
Dipiperamide D	O=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC1	5464.0	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 - Dipiperamide D GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-1606980000-54a28e262b3bbfe56294	2017-09-01	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 - Dipiperamide D 10V, Negative-QTOF	splash10-0002-0000090000-4d4e55e34ba85a0a5142	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 20V, Negative-QTOF	splash10-000t-2100190000-5913abdf60b9f78d08fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 40V, Negative-QTOF	splash10-001i-9100160000-a72dcfb9622e7e9a2032	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 10V, Negative-QTOF	splash10-0002-0000090000-93a328aee0ee750fa577	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 20V, Negative-QTOF	splash10-0002-0000090000-2384aaf2932964d1d724	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 40V, Negative-QTOF	splash10-00fr-0203890000-fdb2164cfabcac58144f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 10V, Positive-QTOF	splash10-01ot-0100490000-8643153b2cb9f991b1f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 20V, Positive-QTOF	splash10-08g0-1103930000-54be1cb7897b56e0763b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 40V, Positive-QTOF	splash10-000i-4109330000-52a080ce4f3bc40c576f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 10V, Positive-QTOF	splash10-0002-0000190000-699408a01753a30ef865	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 20V, Positive-QTOF	splash10-0002-0100490000-31f1b4805459c839f30e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide D 40V, Positive-QTOF	splash10-03di-4902740000-c1361c9e218996324476	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020287

KNApSAcK ID

Not Available

Chemspider ID

35014954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752844

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Dipiperamide D (HMDB0040521)

MOL for HMDB0040521 (Dipiperamide D)

3D MOL for HMDB0040521 (Dipiperamide D)

3D SDF for HMDB0040521 (Dipiperamide D)

3D-SDF for HMDB0040521 (Dipiperamide D)

PDB for HMDB0040521 (Dipiperamide D)

3D PDB for HMDB0040521 (Dipiperamide D)

SMILES for HMDB0040521 (Dipiperamide D)

INCHI for HMDB0040521 (Dipiperamide D)

Structure for HMDB0040521 (Dipiperamide D)

3D Structure for HMDB0040521 (Dipiperamide D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra