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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:55:27 UTC

Update Date

2022-03-07 02:56:12 UTC

HMDB ID

HMDB0039457

Secondary Accession Numbers

HMDB39457

Metabolite Identification

Common Name

Dipiperamide C

Description

Dipiperamide C 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. Dipiperamide C has been detected, but not quantified in, herbs and spices. This could make dipiperamide C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dipiperamide C.

Structure

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


  Mrv0541 05061311092D          

 41 47  0  0  0  0            999 V2000
   10.0051   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0051   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -3.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    1.2300    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
    8.1712    1.9444    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
    7.3462    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    2.6589    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
    8.5762   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    2.6589    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
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    7.8617   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3503   -2.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1128   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7798   -0.2549    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
  5  4  1  0  0  0  0
 10  6  2  0  0  0  0
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 40 28  1  0  0  0  0
 41 21  1  0  0  0  0
 41 29  1  0  0  0  0
M  END

HMDB0039457
     RDKit          3D
Dipiperamide C
 77 83  0  0  0  0  0  0  0  0999 V2000
    2.2537    3.0676    0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    2.4946   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    1.4931    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.1036   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.7072    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.5386   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -2.3833    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -3.2241   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -4.0581   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -4.0817    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -3.2389    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -2.3922    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -3.4413    2.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -4.2617    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238   -4.7932    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.1351    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6004   -5.3076   -3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8661    1.3454    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.9020    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    2.5119    1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    1.8866    3.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0388    1.3943    3.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    3.0104   -1.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9690    4.0767   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5253   -1.7440    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -5.1294    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0753    2.2064    5.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.1124    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.3750    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 74  1  0
 40 75  1  0
 41 76  1  0
 41 77  1  0
M  END


  Mrv0541 05061311092D          

 41 47  0  0  0  0            999 V2000
   10.0051   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2906    0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0051   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -3.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    1.2300    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
    8.1712    1.9444    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
    7.3462    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5837    2.6589    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
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    7.8617   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378   -1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -2.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -1.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4261    4.1580    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
    7.0913    4.1580    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  2  0  0  0  0
 23  7  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
 29 19  1  0  0  0  0
 29 27  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 14  1  0  0  0  0
 34 15  1  0  0  0  0
 34 32  1  0  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 35 33  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  2  0  0  0  0
 38 20  1  0  0  0  0
 38 26  1  0  0  0  0
 39 21  1  0  0  0  0
 39 27  1  0  0  0  0
 40 20  1  0  0  0  0
 40 28  1  0  0  0  0
 41 21  1  0  0  0  0
 41 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039457

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2/b10-6+,11-7+

> <INCHI_KEY>
MCEKBNRLKGLRNJ-JMQWPVDRSA-N

> <FORMULA>
C33H36N2O6

> <MOLECULAR_WEIGHT>
556.6487

> <EXACT_MASS>
556.257336894

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.90442823312897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.068690740333334

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4776997504917437

> <JCHEM_POLAR_SURFACE_AREA>
77.54000000000002

> <JCHEM_REFRACTIVITY>
155.2562

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039457
     RDKit          3D
Dipiperamide C
 77 83  0  0  0  0  0  0  0  0999 V2000
    2.2537    3.0676    0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    2.4946   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    1.4931    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.1036   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.7072    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.5386   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -2.3833    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -3.2241   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -4.0581   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -4.0817    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -3.2389    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -2.3922    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -3.4413    2.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -4.2617    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238   -4.7932    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.1351    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -0.9688   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.5590   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -1.4454   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.9155   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -1.6822   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -3.0550   -3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -3.6152   -2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -2.8095   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -4.9855   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -5.3076   -3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -4.0714   -3.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    1.3454    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.9020    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    2.5119    1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    1.8866    3.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    2.4938    4.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    1.4063    5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.2888    5.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.3943    3.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    3.0104   -1.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    2.5751   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.7922   -2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    4.7815   -3.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    5.1192   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.0767   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    1.4225    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    0.0108   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -0.6182    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.6067   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -3.2250   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -4.7083   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -1.7440    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -5.1294    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -3.6935    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -0.5563    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.0570   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    0.4959   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    0.1587   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -1.2476   -3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -3.3135   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067   -5.7174   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -6.0805   -3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    1.6836   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    2.5693    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    3.4004    4.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.4639    4.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    1.7030    6.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.3650    5.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    2.2064    5.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.1124    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.3750    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    2.4575   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.6664   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    3.5471   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    4.2611   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    5.7337   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    4.3337   -4.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    5.4482   -3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.0465   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    4.5304   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    3.6334   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28  3  1  0
 35 31  1  0
 41 36  1  0
 12  7  1  0
 24 19  1  0
 15 10  1  0
 27 22  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
 38 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
 41 76  1  0
 41 77  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      18.676  -0.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.342   0.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.676  -1.859   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.372  -7.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.706  -6.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.943   2.296   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.253   3.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.713   0.962   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.023   4.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.009  -0.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.342  -2.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.228  -6.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.385  -5.086   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.943   4.963   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.483   8.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.713   3.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.943  -0.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.253   6.297   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.713   6.297   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.341  -1.859   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.854  -2.258   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.675  -2.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.084  -3.591   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      16.009  -1.859   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      11.854  -4.925   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      14.675  -4.169   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.544  -3.591   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.729   7.762   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.237   7.762   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   14                                                       
CONECT    3    1   15                                                       
CONECT    4    5   16                                                       
CONECT    5    4   17                                                       
CONECT    6   10   22                                                       
CONECT    7   11   23                                                       
CONECT    8   12   22                                                       
CONECT    9   13   23                                                       
CONECT   10    6   24                                                       
CONECT   11    7   25                                                       
CONECT   12    8   26                                                       
CONECT   13    9   27                                                       
CONECT   14    2   34                                                       
CONECT   15    3   34                                                       
CONECT   16    4   35                                                       
CONECT   17    5   35                                                       
CONECT   18   22   28                                                       
CONECT   19   23   29                                                       
CONECT   20   38   40                                                       
CONECT   21   39   41                                                       
CONECT   22    6    8   18                                                  
CONECT   23    7    9   19                                                  
CONECT   24   10   25   30                                                  
CONECT   25   11   24   31                                                  
CONECT   26   12   28   38                                                  
CONECT   27   13   29   39                                                  
CONECT   28   18   26   40                                                  
CONECT   29   19   27   41                                                  
CONECT   30   24   31   32                                                  
CONECT   31   25   30   33                                                  
CONECT   32   30   34   36                                                  
CONECT   33   31   35   37                                                  
CONECT   34   14   15   32                                                  
CONECT   35   16   17   33                                                  
CONECT   36   32                                                            
CONECT   37   33                                                            
CONECT   38   20   26                                                       
CONECT   39   21   27                                                       
CONECT   40   20   28                                                       
CONECT   41   21   29                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

COMPND    HMDB0039457
HETATM    1  O1  UNL     1       2.254   3.068   0.358  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.247   2.495  -0.291  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.597   1.493   0.503  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.654   0.104  -0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.761  -0.707   0.485  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.384  -1.539  -0.319  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.483  -2.383   0.129  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.063  -3.224  -0.810  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.106  -4.058  -0.478  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.609  -4.082   0.807  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.015  -3.239   1.712  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.965  -2.392   1.401  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.680  -3.441   2.905  1.00  0.00           O  
HETATM   14  C12 UNL     1       6.810  -4.262   2.708  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.624  -4.793   1.429  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.693  -0.135   0.595  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.617  -0.969  -0.163  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.639  -0.559  -0.856  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.532  -1.445  -1.598  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.600  -0.915  -2.314  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.473  -1.682  -3.031  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.322  -3.055  -3.072  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.279  -3.615  -2.377  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.405  -2.810  -1.655  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.365  -4.986  -2.590  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.600  -5.308  -3.194  1.00  0.00           C  
HETATM   27  O5  UNL     1      -6.043  -4.071  -3.707  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.866   1.345   0.613  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.514   1.902   1.807  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.647   2.512   1.579  1.00  0.00           O  
HETATM   31  N1  UNL     1      -1.125   1.887   3.146  1.00  0.00           N  
HETATM   32  C25 UNL     1      -1.985   2.494   4.211  1.00  0.00           C  
HETATM   33  C26 UNL     1      -1.825   1.406   5.284  1.00  0.00           C  
HETATM   34  C27 UNL     1      -0.325   1.289   5.318  1.00  0.00           C  
HETATM   35  C28 UNL     1       0.039   1.394   3.817  1.00  0.00           C  
HETATM   36  N2  UNL     1       1.083   3.010  -1.566  1.00  0.00           N  
HETATM   37  C29 UNL     1       0.087   2.575  -2.484  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.844   3.792  -2.652  1.00  0.00           C  
HETATM   39  C31 UNL     1      -0.000   4.781  -3.449  1.00  0.00           C  
HETATM   40  C32 UNL     1       1.301   5.119  -2.837  1.00  0.00           C  
HETATM   41  C33 UNL     1       1.969   4.077  -2.016  1.00  0.00           C  
HETATM   42  H1  UNL     1       1.034   1.423   1.557  1.00  0.00           H  
HETATM   43  H2  UNL     1       0.578   0.011  -1.163  1.00  0.00           H  
HETATM   44  H3  UNL     1       2.038  -0.618   1.505  1.00  0.00           H  
HETATM   45  H4  UNL     1       2.065  -1.607  -1.381  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.682  -3.225  -1.844  1.00  0.00           H  
HETATM   47  H6  UNL     1       5.556  -4.708  -1.201  1.00  0.00           H  
HETATM   48  H7  UNL     1       3.525  -1.744   2.144  1.00  0.00           H  
HETATM   49  H8  UNL     1       6.805  -5.129   3.424  1.00  0.00           H  
HETATM   50  H9  UNL     1       7.771  -3.693   2.805  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.543  -0.556   1.632  1.00  0.00           H  
HETATM   52  H11 UNL     1      -1.435  -2.057  -0.149  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.859   0.496  -0.893  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.758   0.159  -2.310  1.00  0.00           H  
HETATM   55  H14 UNL     1      -6.308  -1.248  -3.589  1.00  0.00           H  
HETATM   56  H15 UNL     1      -2.622  -3.313  -1.142  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.307  -5.717  -2.422  1.00  0.00           H  
HETATM   58  H17 UNL     1      -5.462  -6.080  -3.976  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.437   1.684  -0.308  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.025   2.569   3.891  1.00  0.00           H  
HETATM   61  H20 UNL     1      -1.521   3.400   4.610  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.247   0.464   4.882  1.00  0.00           H  
HETATM   63  H22 UNL     1      -2.279   1.703   6.231  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.053   0.365   5.762  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.075   2.206   5.821  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.901   2.112   3.743  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.277   0.375   3.526  1.00  0.00           H  
HETATM   68  H27 UNL     1       0.656   2.458  -3.479  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.445   1.666  -2.330  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.735   3.547  -3.227  1.00  0.00           H  
HETATM   71  H30 UNL     1      -1.029   4.261  -1.673  1.00  0.00           H  
HETATM   72  H31 UNL     1      -0.573   5.734  -3.645  1.00  0.00           H  
HETATM   73  H32 UNL     1       0.164   4.334  -4.473  1.00  0.00           H  
HETATM   74  H33 UNL     1       1.994   5.448  -3.668  1.00  0.00           H  
HETATM   75  H34 UNL     1       1.165   6.047  -2.221  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.410   4.530  -1.110  1.00  0.00           H  
HETATM   77  H36 UNL     1       2.805   3.633  -2.595  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4   28   42
CONECT    4    5   16   43
CONECT    5    6    6   44
CONECT    6    7   45
CONECT    7    8    8   12
CONECT    8    9   46
CONECT    9   10   10   47
CONECT   10   11   15
CONECT   11   12   12   13
CONECT   12   48
CONECT   13   14
CONECT   14   15   49   50
CONECT   16   17   28   51
CONECT   17   18   18   52
CONECT   18   19   53
CONECT   19   20   20   24
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23   27
CONECT   23   24   24   25
CONECT   24   56
CONECT   25   26
CONECT   26   27   57   58
CONECT   28   29   59
CONECT   29   30   30   31
CONECT   31   32   35
CONECT   32   33   60   61
CONECT   33   34   62   63
CONECT   34   35   64   65
CONECT   35   66   67
CONECT   36   37   41
CONECT   37   38   68   69
CONECT   38   39   70   71
CONECT   39   40   72   73
CONECT   40   41   74   75
CONECT   41   76   77
END

HMDB0039457
     RDKit          3D
Dipiperamide C
 77 83  0  0  0  0  0  0  0  0999 V2000
    2.2537    3.0676    0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    2.4946   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    1.4931    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.1036   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.7072    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.5386   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835   -2.3833    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -3.2241   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -4.0581   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -4.0817    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146   -3.2389    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -2.3922    1.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -3.4413    2.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096   -4.2617    2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238   -4.7932    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -0.1351    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174   -0.9688   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.5590   -0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324   -1.4454   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.9155   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -1.6822   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218   -3.0550   -3.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -3.6152   -2.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -2.8095   -1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -4.9855   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6004   -5.3076   -3.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -4.0714   -3.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    1.3454    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    1.9020    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471    2.5119    1.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    1.8866    3.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    2.4938    4.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    1.4063    5.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.2888    5.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.3943    3.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    3.0104   -1.5660 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    2.5751   -2.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    3.7922   -2.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    4.7815   -3.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    5.1192   -2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.0767   -2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    1.4225    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    0.0108   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -0.6182    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.6067   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -3.2250   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -4.7083   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -1.7440    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046   -5.1294    3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706   -3.6935    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -0.5563    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -2.0570   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593    0.4959   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583    0.1587   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081   -1.2476   -3.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -3.3135   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067   -5.7174   -2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -6.0805   -3.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    1.6836   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    2.5693    3.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    3.4004    4.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.4639    4.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    1.7030    6.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.3650    5.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753    2.2064    5.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.1124    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.3750    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    2.4575   -3.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    1.6664   -2.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    3.5471   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    4.2611   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    5.7337   -3.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    4.3337   -4.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    5.4482   -3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.0465   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    4.5304   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    3.6334   -2.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28  3  1  0
 35 31  1  0
 41 36  1  0
 12  7  1  0
 24 19  1  0
 15 10  1  0
 27 22  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  0
  9 47  1  0
 12 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
 38 71  1  0
 39 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
 41 76  1  0
 41 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₃₆N₂O₆

Average Molecular Weight

556.6487

Monoisotopic Molecular Weight

556.257336894

IUPAC Name

1-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine

Traditional Name

1-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutanecarbonyl}piperidine

CAS Registry Number

Not Available

SMILES

O=C(C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCC1

InChI Identifier

InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2/b10-6+,11-7+

InChI Key

MCEKBNRLKGLRNJ-JMQWPVDRSA-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
N-acylpyrrolidine
Styrene
Piperidine
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
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: HMDB0039457)

Cellular substructure

Membrane (HMDB: HMDB0039457)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039457)

Source

Exogenous

Food

Food (HMDB: HMDB0039457)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039457)

Not Available

Nutrient (HMDB: HMDB0039457)

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	0.0046 g/L	ALOGPS
logP	4.3	ALOGPS
logP	4.07	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	0.48	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	6	ChemAxon
Refractivity	155.26 m³·mol⁻¹	ChemAxon
Polarizability	61.9 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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]+	229.137	31661259
DarkChem	[M-H]-	225.609	31661259
DeepCCS	[M+H]+	233.566	30932474
DeepCCS	[M-H]-	231.67	30932474
DeepCCS	[M-2H]-	264.913	30932474
DeepCCS	[M+Na]+	239.361	30932474
AllCCS	[M+H]+	232.4	32859911
AllCCS	[M+H-H2O]+	230.9	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	234.2	32859911
AllCCS	[M-H]-	223.2	32859911
AllCCS	[M+Na-2H]-	225.2	32859911
AllCCS	[M+HCOO]-	227.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dipiperamide C	O=C(C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCC1	5857.7	Standard polar	33892256
Dipiperamide C	O=C(C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCC1	4599.3	Standard non polar	33892256
Dipiperamide C	O=C(C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCC1	4980.5	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-5511910000-f5a4d39c30066bc3ff3b	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 C 10V, Positive-QTOF	splash10-0a4i-1000790000-c7000568ecd9cdf04506	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 20V, Positive-QTOF	splash10-00y0-1006920000-f62e3098e331812f47da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 40V, Positive-QTOF	splash10-009b-2009010000-2b7782b14b8e6ff35e72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 10V, Negative-QTOF	splash10-0a4i-1400090000-e597dc63cb67bcdb7a22	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 20V, Negative-QTOF	splash10-0bt9-6610290000-7c09d57288e2ac3b1827	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 40V, Negative-QTOF	splash10-0089-9000020000-254c3e05a5580250589f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 10V, Positive-QTOF	splash10-0a4i-0000390000-39076ef81e656e11e9aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 20V, Positive-QTOF	splash10-056r-1004970000-45a9fade9e590d7381ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 40V, Positive-QTOF	splash10-08fs-9501110000-3e1e8edae2e23a76d4a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 10V, Negative-QTOF	splash10-0a4i-0000290000-60cd51950080532dfb49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 20V, Negative-QTOF	splash10-052g-0006930000-f1132cd54552cce860af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dipiperamide C 40V, Negative-QTOF	splash10-03ec-3207940000-ceecd0368479f909a710	2021-09-22	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

FDB019058

KNApSAcK ID

Not Available

Chemspider ID

35014806

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752653

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 C (HMDB0039457)

MOL for HMDB0039457 (Dipiperamide C)

3D MOL for HMDB0039457 (Dipiperamide C)

3D SDF for HMDB0039457 (Dipiperamide C)

3D-SDF for HMDB0039457 (Dipiperamide C)

PDB for HMDB0039457 (Dipiperamide C)

3D PDB for HMDB0039457 (Dipiperamide C)

SMILES for HMDB0039457 (Dipiperamide C)

INCHI for HMDB0039457 (Dipiperamide C)

Structure for HMDB0039457 (Dipiperamide C)

3D Structure for HMDB0039457 (Dipiperamide C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra