Hmdb loader

Showing metabocard for Piperolein B (HMDB0030340)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:14 UTC
Update Date2022-03-07 02:52:30 UTC
HMDB IDHMDB0030340
Secondary Accession Numbers
  • HMDB30340
Metabolite Identification
Common NamePiperolein B
DescriptionPiperolein B 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. Piperolein B has been detected, but not quantified in, herbs and spices and pepper (spice). This could make piperolein b a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Piperolein B.
Structure
Data?1563861971
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030340 (Piperolein B)


  Mrv0541 05061305102D          

 25 27  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -8.5737    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030340 (Piperolein B)

HMDB0030340
     RDKit          3D
Piperolein B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.9919   -1.8474   -1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -1.1302   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.1201    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -2.0269   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -2.0472   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.6669   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.6842   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.7381   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.8677   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.1564   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.0485   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -1.1950    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -1.1974    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -0.0348    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    1.1195   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.1023   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    2.1228   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6018    1.7004    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5080    0.2845    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -0.3524    0.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.5073    1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    1.5825    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    2.0781    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    1.0167   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255   -0.3631    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.4287    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.0727   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -1.6849   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -3.0772   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.7555   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -2.4588    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.0765   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -0.3356   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -1.0179    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -1.4052   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    1.3550   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.1216   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.8323   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -1.1267   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -2.1403    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691   -2.1058    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    2.0113   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    2.1193   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    1.9237    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.9519    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.1154    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    2.3993    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    1.0934    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    2.3898    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    2.9915    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483    1.0157   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2777    1.1820   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3490   -0.4982    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -1.1647   -0.2885 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 11  1  0
 25 20  1  0
 19 14  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
M  END
Download

3D SDF for HMDB0030340 (Piperolein B)


  Mrv0541 05061305102D          

 25 27  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
   -8.5737    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
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030340

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+

> <INCHI_KEY>
FAXXHNWVMKTOFF-UXBLZVDNSA-N

> <FORMULA>
C21H29NO3

> <MOLECULAR_WEIGHT>
343.4599

> <EXACT_MASS>
343.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.091643441980445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.5577622206666675

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.4248125129547986

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
100.21369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030340 (Piperolein B)

HMDB0030340
     RDKit          3D
Piperolein B
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.9919   -1.8474   -1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5249   -1.1302   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.1201    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -2.0269   -0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875   -2.0472   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -0.6669   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -0.6842   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524    0.7381   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.8677   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.1564   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368   -0.0485   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564   -1.1950    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -1.1974    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -0.0348    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    1.1195   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.1023   -0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183    2.1228   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6018    1.7004    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5080    0.2845    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3801   -0.3524    0.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.5073    1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    1.5825    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410    2.0781    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1897    1.0167   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255   -0.3631    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702   -1.4287    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.0727   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -1.6849   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -3.0772   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.7555   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441   -2.4588    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.0765   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -0.3356   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -1.0179    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -1.4052   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819    1.3550   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    1.1216   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.8323   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -1.1267   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267   -2.1403    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691   -2.1058    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    2.0113   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    2.1193   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    1.9237    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.9519    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.1154    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    2.3993    2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    1.0934    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    2.3898    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0563    2.9915    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483    1.0157   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2777    1.1820   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3490   -0.4982    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1344   -1.1647   -0.2885 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 11  1  0
 25 20  1  0
 19 14  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
M  END
Download

PDB for HMDB0030340 (Piperolein B)

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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -13.337   1.540   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.132  -0.476   0.000  0.00  0.00           O+0
HETATM   25  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    6                                                       
CONECT    4    2    7                                                       
CONECT    5    8    9                                                       
CONECT    6    3   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   18                                                       
CONECT   11    7   21                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14    8   22                                                       
CONECT   15    9   22                                                       
CONECT   16   18   20                                                       
CONECT   17   24   25                                                       
CONECT   18   10   12   16                                                  
CONECT   19   13   20   24                                                  
CONECT   20   16   19   25                                                  
CONECT   21   11   22   23                                                  
CONECT   22   14   15   21                                                  
CONECT   23   21                                                            
CONECT   24   17   19                                                       
CONECT   25   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END
Download

3D PDB for HMDB0030340 (Piperolein B)

COMPND    HMDB0030340
HETATM    1  O1  UNL     1      -4.992  -1.847  -1.091  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.525  -1.130  -0.181  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.060  -1.120   0.045  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.376  -2.027  -0.919  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.887  -2.047  -0.708  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.332  -0.667  -0.900  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.191  -0.684  -0.697  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.652   0.738  -0.910  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.126   0.868  -0.742  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.902  -0.156  -0.444  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.337  -0.049  -0.277  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.056  -1.195   0.037  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.423  -1.197   0.217  1.00  0.00           C  
HETATM   14  C13 UNL     1       8.145  -0.035   0.087  1.00  0.00           C  
HETATM   15  C14 UNL     1       7.461   1.120  -0.224  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.072   1.102  -0.402  1.00  0.00           C  
HETATM   17  O2  UNL     1       8.418   2.123  -0.292  1.00  0.00           O  
HETATM   18  C16 UNL     1       9.602   1.700   0.388  1.00  0.00           C  
HETATM   19  O3  UNL     1       9.508   0.284   0.204  1.00  0.00           O  
HETATM   20  N1  UNL     1      -5.380  -0.352   0.608  1.00  0.00           N  
HETATM   21  C17 UNL     1      -4.914   0.507   1.685  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.972   1.582   1.934  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.441   2.078   0.581  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.190   1.017  -0.157  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.825  -0.363   0.384  1.00  0.00           C  
HETATM   26  H1  UNL     1      -2.870  -1.429   1.114  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.719  -0.073  -0.031  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.641  -1.685  -1.944  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.727  -3.077  -0.838  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.382  -2.755  -1.415  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.644  -2.459   0.310  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.739   0.076  -0.199  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.542  -0.336  -1.926  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.337  -1.018   0.349  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.679  -1.405  -1.380  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.182   1.355  -0.117  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.291   1.122  -1.879  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.592   1.832  -0.867  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.435  -1.127  -0.319  1.00  0.00           H  
HETATM   40  H15 UNL     1       5.527  -2.140   0.150  1.00  0.00           H  
HETATM   41  H16 UNL     1       7.969  -2.106   0.463  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.569   2.011  -0.643  1.00  0.00           H  
HETATM   43  H18 UNL     1      10.506   2.119  -0.068  1.00  0.00           H  
HETATM   44  H19 UNL     1       9.471   1.924   1.454  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.955   0.952   1.397  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.809  -0.115   2.584  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.532   2.399   2.529  1.00  0.00           H  
HETATM   48  H23 UNL     1      -6.788   1.093   2.501  1.00  0.00           H  
HETATM   49  H24 UNL     1      -5.545   2.390   0.006  1.00  0.00           H  
HETATM   50  H25 UNL     1      -7.056   2.991   0.782  1.00  0.00           H  
HETATM   51  H26 UNL     1      -6.848   1.016  -1.219  1.00  0.00           H  
HETATM   52  H27 UNL     1      -8.278   1.182  -0.080  1.00  0.00           H  
HETATM   53  H28 UNL     1      -7.349  -0.498   1.350  1.00  0.00           H  
HETATM   54  H29 UNL     1      -7.134  -1.165  -0.289  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   12   16
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   19
CONECT   15   16   16   17
CONECT   16   42
CONECT   17   18
CONECT   18   19   43   44
CONECT   20   21   25
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   49   50
CONECT   24   25   51   52
CONECT   25   53   54
END
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SMILES for HMDB0030340 (Piperolein B)

O=C(CCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1
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INCHI for HMDB0030340 (Piperolein B)

InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H29NO3
Average Molecular Weight343.4599
Monoisotopic Molecular Weight343.214743799
IUPAC Name(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one
Traditional Name(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)non-8-en-1-one
CAS Registry Number30505-89-6
SMILES
O=C(CCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI Identifier
InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+
InChI KeyFAXXHNWVMKTOFF-UXBLZVDNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.066 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.005 g/LALOGPS
logP5.12ALOGPS
logP4.56ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity100.21 m³·mol⁻¹ChemAxon
Polarizability41.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+184.82831661259
DarkChem[M-H]-183.46931661259
DeepCCS[M+H]+186.46730932474
DeepCCS[M-H]-184.10930932474
DeepCCS[M-2H]-217.14930932474
DeepCCS[M+Na]+192.66330932474
AllCCS[M+H]+187.332859911
AllCCS[M+H-H2O]+184.332859911
AllCCS[M+NH4]+190.132859911
AllCCS[M+Na]+190.932859911
AllCCS[M-H]-189.232859911
AllCCS[M+Na-2H]-189.932859911
AllCCS[M+HCOO]-190.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Piperolein BO=C(CCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC13764.8Standard polar33892256
Piperolein BO=C(CCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC12936.9Standard non polar33892256
Piperolein BO=C(CCCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC13149.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Piperolein B GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-3930000000-89c90c40aa896008960b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Piperolein B GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Piperolein B , positive-QTOFsplash10-000i-1901000000-4ba81a85b07e1efa9f792017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 10V, Positive-QTOFsplash10-0006-3129000000-316497eaf1dcf42735822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 20V, Positive-QTOFsplash10-052r-9784000000-65de5092bdaaf36a511a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 40V, Positive-QTOFsplash10-000i-9210000000-a80ad4a7db1564fc8e9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 10V, Negative-QTOFsplash10-0006-0009000000-a609fc30413dee8bea652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 20V, Negative-QTOFsplash10-001l-8249000000-83789f35e753ff1055052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 40V, Negative-QTOFsplash10-001i-9110000000-4d5c4b5388a54a2a582c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 10V, Positive-QTOFsplash10-0006-0029000000-df00b9ef4d8ac754797c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 20V, Positive-QTOFsplash10-0006-3279000000-eabd2ff70817ccc7c4c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 40V, Positive-QTOFsplash10-001i-9830000000-9739357de6003f49ec5a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 10V, Negative-QTOFsplash10-0006-0009000000-6a777b3dd041dcbc6be52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 20V, Negative-QTOFsplash10-0006-1019000000-625d8321ae29e19a5a1d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Piperolein B 40V, Negative-QTOFsplash10-0006-9808000000-d5bf27efef42ba4530c32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002183
KNApSAcK IDC00057338
Chemspider ID10192699
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21580213
PDB IDNot Available
ChEBI ID534866
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1629141
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .