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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:39 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030240

Secondary Accession Numbers

HMDB30240

Metabolite Identification

Common Name

Piperundecalidine

Description

Piperundecalidine 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 a significant number of articles have been published on Piperundecalidine.

Structure

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


  Mrv0541 05061305062D          

 27 29  0  0  0  0            999 V2000
   -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 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
   -5.0013    1.2375    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    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
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
   -5.7158    3.3000    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
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

HMDB0030240
     RDKit          3D
Piperundecalidine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.9698   -1.6108    2.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.7440    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.5532    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2193    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    0.2575    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.0620   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.1702   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.2671   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -1.1906   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.8994    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.3299   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.7122    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.1389    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    0.5015    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    1.0533    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    0.9871   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    0.3661   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.1800   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403    0.4384   -2.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    0.7960   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    1.4407   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.1628    1.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    0.8142    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    1.2296   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209   -0.0030   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0565   -1.0755    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297   -0.5498    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1687    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    0.8360   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.3636    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.6806   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.1524   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.2297   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.4085    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.5601   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -1.3484   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.6730   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -2.9725    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.6293    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.4514   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -0.6296    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    0.5639    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3686    1.5522    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.6807   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    1.4538   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267   -0.1675   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    1.7630    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014    0.4174   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4234    1.9404   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    1.7087    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3197    0.2268   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.3835   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0419   -1.3863    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745   -1.9881    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6632    0.3052    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -1.4090    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18 13  1  0
 27 22  1  0
 21 16  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
M  END


  Mrv0541 05061305062D          

 27 29  0  0  0  0            999 V2000
   -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 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
   -5.0013    1.2375    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    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
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    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
   -5.7158    3.3000    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
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    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
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030240

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+

> <INCHI_KEY>
BADLEYLQAILHPV-AZMZBSBOSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.4813

> <EXACT_MASS>
367.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.353369441649235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
5.082801383666666

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.370277601321522

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
111.62559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030240
     RDKit          3D
Piperundecalidine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.9698   -1.6108    2.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.7440    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.5532    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2193    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    0.2575    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.0620   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.1702   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.2671   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -1.1906   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.8994    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.3299   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.7122    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.1389    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    0.5015    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    1.0533    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    0.9871   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    0.3661   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.1800   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403    0.4384   -2.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    0.7960   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    1.4407   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.1628    1.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    0.8142    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    1.2296   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209   -0.0030   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0565   -1.0755    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297   -0.5498    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1687    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    0.8360   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.3636    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.6806   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.1524   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.2297   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.4085    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.5601   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -1.3484   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.6730   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -2.9725    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.6293    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.4514   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -0.6296    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    0.5639    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3686    1.5522    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.6807   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    1.4538   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267   -0.1675   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    1.7630    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014    0.4174   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4234    1.9404   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    1.7087    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3197    0.2268   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.3835   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0419   -1.3863    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745   -1.9881    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6632    0.3052    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -1.4090    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18 13  1  0
 27 22  1  0
 21 16  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  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      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -12.003   8.470   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.132  -0.476   0.000  0.00  0.00           O+0
HETATM   27  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    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   20                                                       
CONECT   13    9   23                                                       
CONECT   14   15   20                                                       
CONECT   15   14   21                                                       
CONECT   16   10   24                                                       
CONECT   17   11   24                                                       
CONECT   18   20   22                                                       
CONECT   19   26   27                                                       
CONECT   20   12   14   18                                                  
CONECT   21   15   22   26                                                  
CONECT   22   18   21   27                                                  
CONECT   23   13   24   25                                                  
CONECT   24   16   17   23                                                  
CONECT   25   23                                                            
CONECT   26   19   21                                                       
CONECT   27   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030240
HETATM    1  O1  UNL     1      -4.970  -1.611   2.609  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.773  -0.744   1.655  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.414  -0.553   1.301  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.855   0.219   0.407  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.394   0.258   0.206  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.907   1.062  -0.713  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.520   1.170  -0.991  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.446   0.267  -0.271  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.333  -1.191  -0.579  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.371  -1.899   0.304  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.705  -1.330  -0.087  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.484  -0.712   0.755  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.785  -0.139   0.442  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.537   0.502   1.432  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.768   1.053   1.168  1.00  0.00           C  
HETATM   16  C15 UNL     1       8.300   0.987  -0.103  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.593   0.366  -1.107  1.00  0.00           C  
HETATM   18  C17 UNL     1       6.354  -0.180  -0.805  1.00  0.00           C  
HETATM   19  O2  UNL     1       8.340   0.438  -2.263  1.00  0.00           O  
HETATM   20  C18 UNL     1       9.690   0.796  -1.935  1.00  0.00           C  
HETATM   21  O3  UNL     1       9.498   1.441  -0.677  1.00  0.00           O  
HETATM   22  N1  UNL     1      -5.907  -0.163   1.153  1.00  0.00           N  
HETATM   23  C19 UNL     1      -5.976   0.814   0.111  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.448   1.230  -0.116  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.221  -0.003  -0.455  1.00  0.00           C  
HETATM   26  C22 UNL     1      -8.057  -1.075   0.570  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.230  -0.550   1.710  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.680  -1.169   1.884  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.480   0.836  -0.192  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.802  -0.364   0.853  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.624   1.681  -1.295  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.729   1.152  -2.111  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.847   2.230  -0.727  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.371   0.408   0.831  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.497   0.560  -0.554  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.720  -1.348  -1.642  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.377  -1.673  -0.476  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.400  -2.972   0.107  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.150  -1.629   1.346  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.002  -1.451  -1.106  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.104  -0.630   1.787  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.141   0.564   2.427  1.00  0.00           H  
HETATM   43  H16 UNL     1       8.369   1.552   1.914  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.776  -0.681  -1.598  1.00  0.00           H  
HETATM   45  H18 UNL     1      10.140   1.454  -2.680  1.00  0.00           H  
HETATM   46  H19 UNL     1      10.227  -0.168  -1.795  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.463   1.763   0.326  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.601   0.417  -0.852  1.00  0.00           H  
HETATM   49  H22 UNL     1      -7.423   1.940  -0.981  1.00  0.00           H  
HETATM   50  H23 UNL     1      -7.802   1.709   0.807  1.00  0.00           H  
HETATM   51  H24 UNL     1      -9.320   0.227  -0.551  1.00  0.00           H  
HETATM   52  H25 UNL     1      -7.912  -0.384  -1.452  1.00  0.00           H  
HETATM   53  H26 UNL     1      -9.042  -1.386   0.985  1.00  0.00           H  
HETATM   54  H27 UNL     1      -7.575  -1.988   0.157  1.00  0.00           H  
HETATM   55  H28 UNL     1      -7.663   0.305   2.239  1.00  0.00           H  
HETATM   56  H29 UNL     1      -7.038  -1.409   2.408  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    4   28
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   14   18
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   21
CONECT   17   18   18   19
CONECT   18   44
CONECT   19   20
CONECT   20   21   45   46
CONECT   22   23   27
CONECT   23   24   47   48
CONECT   24   25   49   50
CONECT   25   26   51   52
CONECT   26   27   53   54
CONECT   27   55   56
END

HMDB0030240
     RDKit          3D
Piperundecalidine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.9698   -1.6108    2.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -0.7440    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140   -0.5532    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2193    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3941    0.2575    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.0620   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.1702   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.2671   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -1.1906   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.8994    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -1.3299   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.7122    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -0.1389    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    0.5015    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7684    1.0533    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3001    0.9871   -0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5933    0.3661   -1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539   -0.1800   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403    0.4384   -2.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6898    0.7960   -1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    1.4407   -0.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.1628    1.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761    0.8142    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4476    1.2296   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209   -0.0030   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0565   -1.0755    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2297   -0.5498    1.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.1687    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798    0.8360   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -0.3636    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.6806   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    1.1524   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    2.2297   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3708    0.4085    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.5601   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -1.3484   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.6730   -0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -2.9725    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.6293    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.4514   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -0.6296    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413    0.5639    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3686    1.5522    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761   -0.6807   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    1.4538   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2267   -0.1675   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    1.7630    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014    0.4174   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4234    1.9404   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019    1.7087    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3197    0.2268   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9116   -0.3835   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0419   -1.3863    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5745   -1.9881    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6632    0.3052    2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -1.4090    2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 18 13  1  0
 27 22  1  0
 21 16  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 20 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[11-(1,3-Benzodioxol-5-yl)-1-oxo-2,4,10-undecatrienyl]piperidine, 9ci	HMDB
11-(3,4-Methylenedioxyphenyl)-2,4,10-undecatrienoic acid piperidide	HMDB

Chemical Formula

C₂₃H₂₉NO₃

Average Molecular Weight

367.4813

Monoisotopic Molecular Weight

367.214743799

IUPAC Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

Traditional Name

(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)undeca-2,4,10-trien-1-one

CAS Registry Number

88660-11-1

SMILES

O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1

InChI Identifier

InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+

InChI Key

BADLEYLQAILHPV-AZMZBSBOSA-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: HMDB0030240)

Cellular substructure

Membrane (HMDB: HMDB0030240)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030240)

Source

Endogenous

Endogenous (HMDB: HMDB0030240)

Plant

Plant (HMDB: HMDB0030240)

Exogenous

Food

Food (HMDB: HMDB0030240)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	64.5 - 65.5 °C	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	0.0005 g/L	ALOGPS
logP	5.92	ALOGPS
logP	5.08	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	2.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.63 m³·mol⁻¹	ChemAxon
Polarizability	44.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.333	31661259
DarkChem	[M-H]-	191.292	31661259
DeepCCS	[M+H]+	190.176	30932474
DeepCCS	[M-H]-	187.635	30932474
DeepCCS	[M-2H]-	222.155	30932474
DeepCCS	[M+Na]+	197.507	30932474
AllCCS	[M+H]+	195.0	32859911
AllCCS	[M+H-H2O]+	192.1	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	194.9	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	197.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperundecalidine	O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1	4679.8	Standard polar	33892256
Piperundecalidine	O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1	3093.9	Standard non polar	33892256
Piperundecalidine	O=C(\C=C\C=C\CCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1	3594.0	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 - Piperundecalidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vr-1921000000-42fffdd6f99e865b70ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperundecalidine 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 - Piperundecalidine 10V, Positive-QTOF	splash10-014i-3129000000-6663990c4118f3c811eb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 20V, Positive-QTOF	splash10-0019-5492000000-adb5f87e9dcb4f9c49cb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 40V, Positive-QTOF	splash10-000i-9130000000-25283b4fc8a39139d98a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 10V, Negative-QTOF	splash10-014i-0009000000-b6c7c738dd7d7b35dbcd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 20V, Negative-QTOF	splash10-00lr-6239000000-17b58b4ad8395204f0e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 40V, Negative-QTOF	splash10-001i-9110000000-d7fa754cb894176e715d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 10V, Positive-QTOF	splash10-014i-0039000000-9a11627ae66dc5d89802	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 20V, Positive-QTOF	splash10-014i-1179000000-91942fa2a840614ec2fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 40V, Positive-QTOF	splash10-001i-7920000000-5a7b8476ce8a892148c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 10V, Negative-QTOF	splash10-014i-0009000000-414d92527f7d5a4a8857	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 20V, Negative-QTOF	splash10-014i-0109000000-fbb79d67fd57f632cf33	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperundecalidine 40V, Negative-QTOF	splash10-03di-8539000000-71d3e2ee01815eb1f8da	2021-09-24	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

FDB002063

KNApSAcK ID

C00055324

Chemspider ID

23321098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44453654

PDB ID

Not Available

ChEBI ID

534775

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 Piperundecalidine (HMDB0030240)

MOL for HMDB0030240 (Piperundecalidine)

3D MOL for HMDB0030240 (Piperundecalidine)

3D SDF for HMDB0030240 (Piperundecalidine)

3D-SDF for HMDB0030240 (Piperundecalidine)

PDB for HMDB0030240 (Piperundecalidine)

3D PDB for HMDB0030240 (Piperundecalidine)

SMILES for HMDB0030240 (Piperundecalidine)

INCHI for HMDB0030240 (Piperundecalidine)

Structure for HMDB0030240 (Piperundecalidine)

3D Structure for HMDB0030240 (Piperundecalidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra