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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:13:36 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041535

Secondary Accession Numbers

HMDB41535

Metabolite Identification

Common Name

Piperenol A triacetate

Description

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

Structure

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

  Mrv0541 05061312442D          

 37 39  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    2.4750    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -2.1434    2.0625    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
   -1.4289   -2.4750    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
   -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    2.4750    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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    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
   -5.0013    2.0625    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  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  2  0  0  0  0
 33 15  1  0  0  0  0
 33 26  1  0  0  0  0
 34 16  1  0  0  0  0
 34 22  1  0  0  0  0
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 35 23  1  0  0  0  0
 36 18  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
M  END

HMDB0041535
     RDKit          3D
Piperenol A triacetate
 63 65  0  0  0  0  0  0  0  0999 V2000
   -2.1369   -6.1590    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -4.8979    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.8040    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6653   -2.6035    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -2.5019   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.3815   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.4510   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.5904   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -0.4649   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -1.1661   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.4330   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    0.5063   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    1.3471    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.1397    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.0656    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    1.2129    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.1708   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    0.5384    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.8687    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    2.6393    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    2.3828   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.4827   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.6812   -0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    1.2963   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    0.7192   -2.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    2.4980   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    3.1464   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    4.2894   -2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    4.8344   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    4.1891    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    3.0353   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.4523    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.9509   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -1.7656    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -2.3492    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.0708    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -6.0342   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5180   -2.7641    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0130   -2.4522   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1075   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -0.0813   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9195    1.3866   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    2.8007    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2303    1.1894    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.4620   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6664    2.3404    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.8762   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.7064   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5864   -3.0975    1.1172 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
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  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
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
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 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 17 12  1  0
 32 27  1  0
  1 38  1  0
  1 39  1  0
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  5 41  1  0
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  8 43  1  0
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 36 63  1  0
M  END

  Mrv0541 05061312442D          

 37 39  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    2.4750    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
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 36 18  1  0  0  0  0
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 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041535

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3

> <INCHI_KEY>
UGMVPWAZGUPKPL-UHFFFAOYSA-N

> <FORMULA>
C27H26O10

> <MOLECULAR_WEIGHT>
510.4893

> <EXACT_MASS>
510.152597052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.79265922518681

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.282441948666666

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.270287949770788

> <JCHEM_POLAR_SURFACE_AREA>
131.5

> <JCHEM_REFRACTIVITY>
127.32379999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041535
     RDKit          3D
Piperenol A triacetate
 63 65  0  0  0  0  0  0  0  0999 V2000
   -2.1369   -6.1590    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -4.8979    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.8040    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -3.8258   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.6035    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -2.5019   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.3815   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.4510   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.5904   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -0.4649   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -1.1661   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.4330   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    0.5063   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    1.3471    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.1397    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.0656    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    1.2129    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.1708   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    0.5384    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.8687    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    2.6393    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    2.3828   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.4827   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.6812   -0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    1.2963   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    0.7192   -2.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    2.4980   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    3.1464   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    4.2894   -2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    4.8344   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    4.1891    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    3.0353   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.4523    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.9509   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -1.7656    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -2.3492    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.0708    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -6.0342   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -6.2975    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -7.0428    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -2.7641    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.4093   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -2.4522   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1075   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -0.0813   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9195    1.3866   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    2.8007    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    2.6796    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    1.1894    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.4620   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    2.5174    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    3.7114    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.3404    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.8762   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.7064   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    4.7711   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    5.7318   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    4.6375    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.6025    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.8573    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -2.7726   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -1.4792    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -3.0975    1.1172 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  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 17 12  1  0
 32 27  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 36 61  1  0
 36 62  1  0
 36 63  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   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   9.240   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      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.669   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    4   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   19                                                       
CONECT   11    7   19                                                       
CONECT   12    8   20                                                       
CONECT   13    9   20                                                       
CONECT   14   21   22                                                       
CONECT   15   21   33                                                       
CONECT   16    1   28   34                                                  
CONECT   17    2   29   35                                                  
CONECT   18    3   30   36                                                  
CONECT   19   10   11   26                                                  
CONECT   20   12   13   27                                                  
CONECT   21   14   15   23                                                  
CONECT   22   14   24   34                                                  
CONECT   23   21   25   35                                                  
CONECT   24   22   25   36                                                  
CONECT   25   23   24   37                                                  
CONECT   26   19   31   33                                                  
CONECT   27   20   32   37                                                  
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   15   26                                                       
CONECT   34   16   22                                                       
CONECT   35   17   23                                                       
CONECT   36   18   24                                                       
CONECT   37   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0041535
HETATM    1  C1  UNL     1      -2.137  -6.159   0.255  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.528  -4.898   0.770  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.257  -4.804   1.991  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.248  -3.826  -0.036  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.665  -2.604   0.419  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.689  -2.502  -0.157  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.208  -1.381  -0.640  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.590  -1.451  -1.185  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.477  -0.590  -0.503  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.809  -0.465  -0.811  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.242  -1.166  -1.759  1.00  0.00           O  
HETATM   12  C8  UNL     1       5.694   0.433  -0.084  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.010   0.506  -0.449  1.00  0.00           C  
HETATM   14  C10 UNL     1       7.872   1.347   0.222  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.443   2.140   1.278  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.119   2.066   1.645  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.254   1.213   0.961  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.384  -0.171  -0.604  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.410   0.538   0.590  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.791   1.869   0.658  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.822   2.639   1.937  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.110   2.383  -0.442  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.092  -0.483  -0.903  1.00  0.00           C  
HETATM   24  O7  UNL     1      -1.855   0.681  -0.724  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.562   1.296  -1.744  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.461   0.719  -2.850  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.333   2.498  -1.496  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.051   3.146  -2.477  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.780   4.289  -2.223  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.819   4.834  -0.967  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.101   4.189   0.021  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.365   3.035  -0.235  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.568  -1.452   0.133  1.00  0.00           C  
HETATM   34  O9  UNL     1      -2.857  -1.951  -0.080  1.00  0.00           O  
HETATM   35  C26 UNL     1      -3.960  -1.766   0.696  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.298  -2.349   0.371  1.00  0.00           C  
HETATM   37  O10 UNL     1      -3.817  -1.071   1.721  1.00  0.00           O  
HETATM   38  H1  UNL     1      -2.245  -6.034  -0.842  1.00  0.00           H  
HETATM   39  H2  UNL     1      -3.178  -6.298   0.647  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.525  -7.043   0.501  1.00  0.00           H  
HETATM   41  H4  UNL     1      -0.518  -2.764   1.529  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.281  -3.409  -0.176  1.00  0.00           H  
HETATM   43  H6  UNL     1       3.013  -2.452  -1.179  1.00  0.00           H  
HETATM   44  H7  UNL     1       2.609  -1.107  -2.261  1.00  0.00           H  
HETATM   45  H8  UNL     1       7.430  -0.081  -1.267  1.00  0.00           H  
HETATM   46  H9  UNL     1       8.920   1.387  -0.090  1.00  0.00           H  
HETATM   47  H10 UNL     1       8.158   2.801   1.793  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.780   2.680   2.466  1.00  0.00           H  
HETATM   49  H12 UNL     1       4.230   1.189   1.284  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.705   0.462  -1.485  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.144   2.517   2.457  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.894   3.711   1.655  1.00  0.00           H  
HETATM   53  H16 UNL     1       1.666   2.340   2.589  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.098  -0.876  -1.928  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.013   2.706  -3.466  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.329   4.771  -3.009  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.393   5.732  -0.777  1.00  0.00           H  
HETATM   58  H21 UNL     1      -4.146   4.638   1.007  1.00  0.00           H  
HETATM   59  H22 UNL     1      -2.836   2.603   0.603  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.639  -0.857   1.095  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.202  -2.773  -0.664  1.00  0.00           H  
HETATM   62  H25 UNL     1      -6.006  -1.479   0.320  1.00  0.00           H  
HETATM   63  H26 UNL     1      -5.586  -3.098   1.117  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   41
CONECT    6    7    7   42
CONECT    7    8   18
CONECT    8    9   43   44
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   49
CONECT   18   19   23   50
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   51   52   53
CONECT   23   24   33   54
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   32
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31   57
CONECT   31   32   32   58
CONECT   32   59
CONECT   33   34   60
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   61   62   63
END

HMDB0041535
     RDKit          3D
Piperenol A triacetate
 63 65  0  0  0  0  0  0  0  0999 V2000
   -2.1369   -6.1590    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -4.8979    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.8040    1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -3.8258   -0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -2.6035    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -2.5019   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -1.3815   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.4510   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.5904   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   -0.4649   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416   -1.1661   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.4330   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    0.5063   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    1.3471    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.1397    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.0656    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    1.2129    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.1708   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    0.5384    0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911    1.8687    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    2.6393    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    2.3828   -0.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -0.4827   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.6812   -0.7242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620    1.2963   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    0.7192   -2.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    2.4980   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    3.1464   -2.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    4.2894   -2.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    4.8344   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    4.1891    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    3.0353   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -1.4523    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.9509   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -1.7656    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2983   -2.3492    0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.0708    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -6.0342   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -6.2975    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247   -7.0428    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -2.7641    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.4093   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -2.4522   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.1075   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4298   -0.0813   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9195    1.3866   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1577    2.8007    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802    2.6796    2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303    1.1894    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.4620   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    2.5174    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    3.7114    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.3404    2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.8762   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.7064   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    4.7711   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3932    5.7318   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    4.6375    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.6025    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -0.8573    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -2.7726   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0062   -1.4792    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -3.0975    1.1172 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  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33  5  1  0
 17 12  1  0
 32 27  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 36 61  1  0
 36 62  1  0
 36 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Piperenol a triacetic acid	Generator
[3,4,6-Tris(acetyloxy)-5-(benzoyloxy)cyclohex-1-en-1-yl]methyl benzoic acid	HMDB

Chemical Formula

C₂₇H₂₆O₁₀

Average Molecular Weight

510.4893

Monoisotopic Molecular Weight

510.152597052

IUPAC Name

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

Traditional Name

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

CAS Registry Number

134476-92-9

SMILES

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

InChI Identifier

InChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3

InChI Key

UGMVPWAZGUPKPL-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

Membrane (HMDB: HMDB0041535)
Cell membrane (HMDB: HMDB0041535)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041535)

Source

Exogenous

Exogenous (HMDB: HMDB0041535)

Food

Food (HMDB: HMDB0041535)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041535)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041535)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	118 - 119 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.33 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	0.0051 g/L	ALOGPS
logP	3.17	ALOGPS
logP	3.28	ChemAxon
logS	-5	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	13	ChemAxon
Refractivity	127.32 m³·mol⁻¹	ChemAxon
Polarizability	50.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.888	31661259
DarkChem	[M-H]-	207.664	31661259
DeepCCS	[M+H]+	213.018	30932474
DeepCCS	[M-H]-	210.622	30932474
DeepCCS	[M-2H]-	243.72	30932474
DeepCCS	[M+Na]+	219.192	30932474
AllCCS	[M+H]+	220.8	32859911
AllCCS	[M+H-H2O]+	219.1	32859911
AllCCS	[M+NH4]+	222.4	32859911
AllCCS	[M+Na]+	222.9	32859911
AllCCS	[M-H]-	212.4	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	214.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperenol A triacetate	CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C1OC(C)=O	5223.1	Standard polar	33892256
Piperenol A triacetate	CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C1OC(C)=O	3454.0	Standard non polar	33892256
Piperenol A triacetate	CC(=O)OC1C=C(COC(=O)C2=CC=CC=C2)C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)C1OC(C)=O	3461.1	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 A triacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1916800000-fff82d9585598004d4be	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 10V, Positive-QTOF	splash10-0n2i-0204920000-6bece60eb92b59cd59b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 20V, Positive-QTOF	splash10-0a6r-0406900000-af11e59e5845a37fc27d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 40V, Positive-QTOF	splash10-0a4i-2609400000-7ae8fb8b521a2cdb2f49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 10V, Negative-QTOF	splash10-066r-3000940000-e009feb991f03a7ac29b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 20V, Negative-QTOF	splash10-0axs-5403900000-cccaf58250d123accb6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 40V, Negative-QTOF	splash10-0ab9-9303200000-c535e25dc2ff6c8cfe71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 10V, Positive-QTOF	splash10-06ri-0409550000-d59b7a2844fb35fd429e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 20V, Positive-QTOF	splash10-002b-0119000000-840ac849c2b463765d14	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 40V, Positive-QTOF	splash10-0a4j-3948110000-ca557a6496e97c3bbd25	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 10V, Negative-QTOF	splash10-0a4i-3209180000-7555b50855fdc2100aa8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 20V, Negative-QTOF	splash10-0adi-9505600000-289b4c73fab9af013f07	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A triacetate 40V, Negative-QTOF	splash10-0560-7229200000-da16dcd6ccb4dbd19539	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

FDB021515

KNApSAcK ID

C00057032

Chemspider ID

35015198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14890279

PDB ID

Not Available

ChEBI ID

172723

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893161

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 A triacetate (HMDB0041535)

MOL for HMDB0041535 (Piperenol A triacetate)

3D MOL for HMDB0041535 (Piperenol A triacetate)

3D SDF for HMDB0041535 (Piperenol A triacetate)

3D-SDF for HMDB0041535 (Piperenol A triacetate)

PDB for HMDB0041535 (Piperenol A triacetate)

3D PDB for HMDB0041535 (Piperenol A triacetate)

SMILES for HMDB0041535 (Piperenol A triacetate)

INCHI for HMDB0041535 (Piperenol A triacetate)

Structure for HMDB0041535 (Piperenol A triacetate)

3D Structure for HMDB0041535 (Piperenol A triacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra