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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:13:39 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041536

Secondary Accession Numbers

HMDB41536

Metabolite Identification

Common Name

Piperenol C

Description

Piperenol C belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Piperenol C has been detected, but not quantified in, herbs and spices. This could make piperenol C a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Piperenol C.

Structure

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


  Mrv0541 05061312442D          

 32 33  0  0  0  0            999 V2000
   -5.7158   -1.6500    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
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -1.4289    0.8250    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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
   -4.2868    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 27 22  2  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 19  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 21  1  0  0  0  0
M  END

HMDB0041536
     RDKit          3D
Piperenol C
 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.4727    4.7749   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    3.4369   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    3.0979   -2.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    2.5716   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.3265   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.3436    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.1987    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.1996    2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.2753    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.2931    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    1.3031   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.2103    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.4018   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -0.0390   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -1.1396   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -1.7645    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -1.3128    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.0045    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.9282   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -1.9626   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.0144   -3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -2.9429   -1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.0041    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -1.0019    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -2.0704    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -2.1393    3.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -3.0435    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.1733   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.5638    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    0.5078   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.9356    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    0.0781   -1.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    5.4557   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    4.7291   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    5.2498   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    1.2592   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.2893    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -0.5294    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.1711    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.2729   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    0.4475   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -1.4993   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -2.6379    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -1.8054    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -1.9290    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -2.4468   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.9934   -3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -2.7232   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.9386    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -2.5450    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -1.1531    4.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -2.8532    4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -0.1724   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.2190    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7371    0.0581    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    1.7218   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28  5  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END


  Mrv0541 05061312442D          

 32 33  0  0  0  0            999 V2000
   -5.7158   -1.6500    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
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -1.4289    0.8250    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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
   -4.2868    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 12  2  0  0  0  0
 24 13  2  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 27 22  2  0  0  0  0
 28 11  1  0  0  0  0
 28 22  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 13  1  0  0  0  0
 30 19  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
 32 15  1  0  0  0  0
 32 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041536

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3

> <INCHI_KEY>
DNKKICSBPVSNIP-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85715925958226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3,4,5,6-tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.2282675103333323

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.292419359501891

> <JCHEM_POLAR_SURFACE_AREA>
131.5

> <JCHEM_REFRACTIVITY>
106.65329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5,6-tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041536
     RDKit          3D
Piperenol C
 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.4727    4.7749   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    3.4369   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    3.0979   -2.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    2.5716   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.3265   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.3436    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.1987    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.1996    2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.2753    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.2931    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    1.3031   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.2103    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.4018   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -0.0390   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -1.1396   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -1.7645    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -1.3128    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.0045    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.9282   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -1.9626   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.0144   -3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -2.9429   -1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.0041    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -1.0019    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -2.0704    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -2.1393    3.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -3.0435    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.1733   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.5638    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    0.5078   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.9356    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    0.0781   -1.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    5.4557   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    4.7291   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    5.2498   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    1.2592   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.2893    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -0.5294    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.1711    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.2729   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    0.4475   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -1.4993   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -2.6379    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -1.8054    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -1.9290    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -2.4468   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.9934   -3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -2.7232   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.9386    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -2.5450    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -1.1531    4.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -2.8532    4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -0.1724   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.2190    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7371    0.0581    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    1.7218   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28  5  1  0
 17 12  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 28 53  1  0
 31 54  1  0
 31 55  1  0
 31 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     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   16                                                       
CONECT    9    7   16                                                       
CONECT   10   17   18                                                       
CONECT   11   17   28                                                       
CONECT   12    1   23   29                                                  
CONECT   13    2   24   30                                                  
CONECT   14    3   25   31                                                  
CONECT   15    4   26   32                                                  
CONECT   16    8    9   22                                                  
CONECT   17   10   11   19                                                  
CONECT   18   10   20   29                                                  
CONECT   19   17   21   30                                                  
CONECT   20   18   21   31                                                  
CONECT   21   19   20   32                                                  
CONECT   22   16   27   28                                                  
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   22                                                            
CONECT   28   11   22                                                       
CONECT   29   12   18                                                       
CONECT   30   13   19                                                       
CONECT   31   14   20                                                       
CONECT   32   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0041536
HETATM    1  C1  UNL     1      -2.473   4.775  -1.517  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.837   3.437  -1.441  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.106   3.098  -2.417  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.007   2.572  -0.376  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.371   1.327  -0.382  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.302   1.344   0.674  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.277   0.199   1.005  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.318   0.200   2.029  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.568  -0.275   1.571  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.280   0.293   0.551  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.788   1.303  -0.013  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.574  -0.210   0.088  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.242   0.402  -0.940  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.467  -0.039  -1.410  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.068  -1.140  -0.842  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.407  -1.764   0.193  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.175  -1.313   0.658  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.215  -1.005   0.280  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.016  -0.928  -1.118  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.673  -1.963  -1.734  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.954  -2.014  -3.183  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.105  -2.943  -1.041  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.735  -1.004   0.496  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.020  -1.002   1.882  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.665  -2.070   2.478  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.997  -2.139   3.920  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.992  -3.043   1.757  1.00  0.00           O  
HETATM   28  C20 UNL     1      -2.306   0.173  -0.220  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.572   0.564   0.287  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.752   0.508  -0.399  1.00  0.00           C  
HETATM   31  C22 UNL     1      -6.035   0.936   0.203  1.00  0.00           C  
HETATM   32  O10 UNL     1      -4.734   0.078  -1.577  1.00  0.00           O  
HETATM   33  H1  UNL     1      -1.833   5.456  -2.114  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.459   4.729  -2.061  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.587   5.250  -0.524  1.00  0.00           H  
HETATM   36  H4  UNL     1      -0.784   1.259  -1.348  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.010   2.289   1.159  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.999  -0.529   2.826  1.00  0.00           H  
HETATM   39  H7  UNL     1       1.382   1.171   2.530  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.762   1.273  -1.387  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.990   0.447  -2.222  1.00  0.00           H  
HETATM   42  H10 UNL     1       8.030  -1.499  -1.199  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.869  -2.638   0.654  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.654  -1.805   1.473  1.00  0.00           H  
HETATM   45  H13 UNL     1       0.231  -1.929   0.704  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.983  -2.447  -3.321  1.00  0.00           H  
HETATM   47  H15 UNL     1       0.907  -0.993  -3.615  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.256  -2.723  -3.669  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.093  -1.939   0.017  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.045  -2.545   3.977  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.022  -1.153   4.390  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.326  -2.853   4.443  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.534  -0.172  -1.277  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.849   1.219   1.245  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.737   0.058   0.240  1.00  0.00           H  
HETATM   56  H24 UNL     1      -6.547   1.722  -0.384  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   36
CONECT    6    7    7   37
CONECT    7    8   18
CONECT    8    9   38   39
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   40
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   44
CONECT   18   19   23   45
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   46   47   48
CONECT   23   24   28   49
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   50   51   52
CONECT   28   29   53
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   54   55   56
END

HMDB0041536
     RDKit          3D
Piperenol C
 56 57  0  0  0  0  0  0  0  0999 V2000
   -2.4727    4.7749   -1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    3.4369   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    3.0979   -2.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    2.5716   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.3265   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.3436    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    0.1987    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.1996    2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.2753    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    0.2931    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    1.3031   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.2103    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419    0.4018   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665   -0.0390   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677   -1.1396   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   -1.7645    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -1.3128    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.0045    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.9282   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -1.9626   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.0144   -3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -2.9429   -1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.0041    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -1.0019    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -2.0704    2.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966   -2.1393    3.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -3.0435    1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.1733   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.5638    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    0.5078   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    0.9356    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7342    0.0781   -1.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    5.4557   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4590    4.7291   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    5.2498   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    1.2592   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    2.2893    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986   -0.5294    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825    1.1711    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618    1.2729   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897    0.4475   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -1.4993   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -2.6379    0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -1.8054    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -1.9290    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -2.4468   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.9934   -3.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -2.7232   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -1.9386    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -2.5450    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -1.1531    4.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -2.8532    4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342   -0.1724   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.2190    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7371    0.0581    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5466    1.7218   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  7 18  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
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 26 52  1  0
 28 53  1  0
 31 54  1  0
 31 55  1  0
 31 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3,4,5,6-Tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoic acid	HMDB

Chemical Formula

C₂₂H₂₄O₁₀

Average Molecular Weight

448.42

Monoisotopic Molecular Weight

448.136946988

IUPAC Name

[3,4,5,6-tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoate

Traditional Name

[3,4,5,6-tetrakis(acetyloxy)cyclohex-1-en-1-yl]methyl benzoate

CAS Registry Number

174819-31-9

SMILES

CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

InChI Identifier

InChI=1S/C22H24O10/c1-12(23)29-18-10-17(11-28-22(27)16-8-6-5-7-9-16)19(30-13(2)24)21(32-15(4)26)20(18)31-14(3)25/h5-10,18-21H,11H2,1-4H3

InChI Key

DNKKICSBPVSNIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclitol or derivatives
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041536)
Cytoplasm (HMDB: HMDB0041536)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041536)

Source

Exogenous

Food

Food (HMDB: HMDB0041536)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041536)

Not Available

Nutrient (HMDB: HMDB0041536)

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	14.37 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	2.04	ALOGPS
logP	1.23	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	131.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	106.65 m³·mol⁻¹	ChemAxon
Polarizability	43.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.142	31661259
DarkChem	[M-H]-	200.234	31661259
DeepCCS	[M+H]+	194.993	30932474
DeepCCS	[M-H]-	192.635	30932474
DeepCCS	[M-2H]-	226.518	30932474
DeepCCS	[M+Na]+	201.746	30932474
AllCCS	[M+H]+	204.7	32859911
AllCCS	[M+H-H2O]+	202.6	32859911
AllCCS	[M+NH4]+	206.6	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	201.3	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperenol C	CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	4360.0	Standard polar	33892256
Piperenol C	CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	2848.8	Standard non polar	33892256
Piperenol C	CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O	2868.7	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 - Piperenol C GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-1629100000-b7dc39829b7832151700	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperenol C 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 - Piperenol C 10V, Positive-QTOF	splash10-0a4s-0209700000-33bc655f69dcbae75f72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 20V, Positive-QTOF	splash10-0ap0-0239200000-eb2c34c8aff2166ea219	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 40V, Positive-QTOF	splash10-0aos-1449100000-43542ed287a6df618b71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 10V, Negative-QTOF	splash10-0a4i-2000900000-36a03b54b7637d1aca6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 20V, Negative-QTOF	splash10-0aba-4319400000-37fe420c0f202e9bb4f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 40V, Negative-QTOF	splash10-0bt9-9106000000-9a05ae8ba3f1cccb5651	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 10V, Negative-QTOF	splash10-002b-3245900000-c89b01dd78ef2807d131	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 20V, Negative-QTOF	splash10-0a6s-9228100000-e4cbcafdac58e3c1c861	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 40V, Negative-QTOF	splash10-0pvi-7192000000-8b07751f82ce9497f021	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 10V, Positive-QTOF	splash10-054t-0226900000-5c472e192bb0e6528ef8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 20V, Positive-QTOF	splash10-00kr-0192000000-9ae0a52b74c583de85cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol C 40V, Positive-QTOF	splash10-05o9-2494000000-5986c5eabd878a6b9e50	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021516

KNApSAcK ID

Not Available

Chemspider ID

35015199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753163

PDB ID

Not Available

ChEBI ID

176135

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893171

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 Piperenol C (HMDB0041536)

MOL for HMDB0041536 (Piperenol C)

3D MOL for HMDB0041536 (Piperenol C)

3D SDF for HMDB0041536 (Piperenol C)

3D-SDF for HMDB0041536 (Piperenol C)

PDB for HMDB0041536 (Piperenol C)

3D PDB for HMDB0041536 (Piperenol C)

SMILES for HMDB0041536 (Piperenol C)

INCHI for HMDB0041536 (Piperenol C)

Structure for HMDB0041536 (Piperenol C)

3D Structure for HMDB0041536 (Piperenol C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra