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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:09:42 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039634

Secondary Accession Numbers

HMDB39634

Metabolite Identification

Common Name

Piperenol A

Description

Piperenol A belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Piperenol A has been detected, but not quantified in, herbs and spices. This could make piperenol a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Piperenol A.

Structure

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


  Mrv0541 05061311172D          

 28 30  0  0  0  0            999 V2000
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    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
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    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
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0039634
     RDKit          3D
Piperenol A
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.3631    1.1738    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    0.4359    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.8313    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.2435    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.3806    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.3125    2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.1728    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    2.3006    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3906    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.3335    3.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -0.4694    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.3398    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.3943   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -2.4998    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -1.2349   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.0288   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    0.1490   -2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326   -0.9298   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -2.1518   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.2985   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.2609    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.2127   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.9102   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    2.1743   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.6267   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    1.8024   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.5366   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.0947   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.3182    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.2395    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.2596    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.4585    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    2.5625    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.1407    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.0083    4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.5428    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.8185   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    1.1136   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0010   -0.7636   -3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -2.9727   -2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -3.2772   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.7756    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -2.0831    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    2.8572    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    3.6173   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    2.1289   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -0.0909   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.9064   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21  5  1  0
 28 23  1  0
 20 15  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061311172D          

 28 30  0  0  0  0            999 V2000
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    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
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    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
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039634

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2

> <INCHI_KEY>
ZOJARMGZFXZIBH-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91435713749755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.9590657176666668

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.60901500056832

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.834458979930648

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3615889408357607

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
99.86929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039634
     RDKit          3D
Piperenol A
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.3631    1.1738    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    0.4359    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.8313    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.2435    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.3806    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.3125    2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.1728    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    2.3006    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3906    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.3335    3.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -0.4694    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.3398    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.3943   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -2.4998    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -1.2349   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.0288   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    0.1490   -2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326   -0.9298   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -2.1518   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.2985   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.2609    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.2127   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.9102   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    2.1743   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.6267   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    1.8024   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.5366   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.0947   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.3182    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.2395    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.2596    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.4585    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    2.5625    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.1407    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.0083    4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.5428    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.8185   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    1.1136   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0010   -0.7636   -3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -2.9727   -2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -3.2772   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.7756    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -2.0831    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    2.8572    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    3.6173   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    2.1289   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -0.0909   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.9064   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21  5  1  0
 28 23  1  0
 20 15  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  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       1.334  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  15.400   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    6   14                                                       
CONECT   11   15   16                                                       
CONECT   12   15   27                                                       
CONECT   13    7    8   20                                                  
CONECT   14    9   10   21                                                  
CONECT   15   11   12   17                                                  
CONECT   16   11   18   22                                                  
CONECT   17   15   19   23                                                  
CONECT   18   16   19   24                                                  
CONECT   19   17   18   28                                                  
CONECT   20   13   25   27                                                  
CONECT   21   14   26   28                                                  
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   12   20                                                       
CONECT   28   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0039634
HETATM    1  O1  UNL     1       3.363   1.174   1.399  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.602   0.436   0.399  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.044  -0.831   0.428  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.247  -1.244   1.545  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.074  -0.381   1.729  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.859   0.313   2.838  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.378   1.173   2.933  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.246   2.301   2.121  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.553   0.391   2.449  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.157  -0.334   3.501  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.291  -0.469   1.260  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.329  -0.340   0.289  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.142  -1.394  -0.086  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.927  -2.500   0.474  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.205  -1.235  -1.090  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.445  -0.029  -1.707  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.441   0.149  -2.656  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.233  -0.930  -3.005  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.012  -2.152  -2.401  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.001  -2.299  -1.448  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.069  -0.261   0.642  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.246  -1.213  -0.359  1.00  0.00           O  
HETATM   23  C16 UNL     1       4.420   0.910  -0.708  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.967   2.174  -0.718  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.748   2.627  -1.776  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.987   1.802  -2.840  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.448   0.537  -2.846  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.671   0.095  -1.787  1.00  0.00           C  
HETATM   29  H1  UNL     1       1.973  -2.318   1.393  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.939  -1.239   2.412  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.561   0.260   3.659  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.523   1.459   3.977  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.171   2.562   1.856  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.341   1.141   2.146  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.740  -0.008   4.336  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.318  -1.543   1.594  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.812   0.818  -1.423  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.609   1.114  -3.128  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.001  -0.764  -3.747  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.647  -2.973  -2.694  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.868  -3.277  -1.002  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.177   0.776   0.232  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.494  -2.083   0.009  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.798   2.857   0.111  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.179   3.617  -1.788  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.600   2.129  -3.692  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.652  -0.091  -3.698  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.272  -0.906  -1.841  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4
CONECT    4    5   29   30
CONECT    5    6    6   21
CONECT    6    7   31
CONECT    7    8    9   32
CONECT    8   33
CONECT    9   10   11   34
CONECT   10   35
CONECT   11   12   21   36
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   41
CONECT   21   22   42
CONECT   22   43
CONECT   23   24   24   28
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   48
END

HMDB0039634
     RDKit          3D
Piperenol A
 48 50  0  0  0  0  0  0  0  0999 V2000
    3.3631    1.1738    1.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023    0.4359    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.8313    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -1.2435    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.3806    1.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8589    0.3125    2.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.1728    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    2.3006    2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.3906    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.3335    3.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912   -0.4694    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -0.3398    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -1.3943   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -2.4998    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -1.2349   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.0288   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    0.1490   -2.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2326   -0.9298   -3.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0123   -2.1518   -2.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.2985   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -0.2609    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -1.2127   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    0.9102   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    2.1743   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.6267   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    1.8024   -2.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    0.5366   -2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    0.0947   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -2.3182    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.2395    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606    0.2596    3.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.4585    3.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    2.5625    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.1407    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -0.0083    4.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.5428    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116    0.8185   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    1.1136   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0010   -0.7636   -3.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6467   -2.9727   -2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -3.2772   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.7756    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -2.0831    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7984    2.8572    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    3.6173   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995    2.1289   -3.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524   -0.0909   -3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.9064   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 21  5  1  0
 28 23  1  0
 20 15  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(Benzoyloxy)methyl]-2,5,6-trihydroxycyclohex-3-en-1-yl benzoic acid	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

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

Traditional Name

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

CAS Registry Number

134476-89-4

SMILES

OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O

InChI Identifier

InChI=1S/C21H20O7/c22-16-11-15(12-27-20(25)13-7-3-1-4-8-13)17(23)19(18(16)24)28-21(26)14-9-5-2-6-10-14/h1-11,16-19,22-24H,12H2

InChI Key

ZOJARMGZFXZIBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039634)
Cytoplasm (HMDB: HMDB0039634)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039634)

Source

Exogenous

Food

Food (HMDB: HMDB0039634)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039634)

Not Available

Nutrient (HMDB: HMDB0039634)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	48 - 49 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	349 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	0.42 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.96	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.87 m³·mol⁻¹	ChemAxon
Polarizability	38.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	189.472	31661259
DarkChem	[M-H]-	183.239	31661259
DeepCCS	[M+H]+	187.113	30932474
DeepCCS	[M-H]-	184.756	30932474
DeepCCS	[M-2H]-	219.011	30932474
DeepCCS	[M+Na]+	194.575	30932474
AllCCS	[M+H]+	191.6	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.7	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	186.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperenol A	OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O	4142.1	Standard polar	33892256
Piperenol A	OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O	3179.5	Standard non polar	33892256
Piperenol A	OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O	3315.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piperenol A,1TMS,isomer #1	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O	3053.5	Semi standard non polar	33892256
Piperenol A,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)=CC(O)C(O)C1OC(=O)C1=CC=CC=C1	3056.9	Semi standard non polar	33892256
Piperenol A,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C=C(COC(=O)C2=CC=CC=C2)C(O)C1OC(=O)C1=CC=CC=C1	3072.4	Semi standard non polar	33892256
Piperenol A,2TMS,isomer #1	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2)C1O	3017.1	Semi standard non polar	33892256
Piperenol A,2TMS,isomer #2	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C	3031.1	Semi standard non polar	33892256
Piperenol A,2TMS,isomer #3	C[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)=CC(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1	3045.9	Semi standard non polar	33892256
Piperenol A,3TMS,isomer #1	C[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C	2989.6	Semi standard non polar	33892256
Piperenol A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O	3306.5	Semi standard non polar	33892256
Piperenol A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)=CC(O)C(O)C1OC(=O)C1=CC=CC=C1	3285.0	Semi standard non polar	33892256
Piperenol A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C=C(COC(=O)C2=CC=CC=C2)C(O)C1OC(=O)C1=CC=CC=C1	3312.9	Semi standard non polar	33892256
Piperenol A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2)C1O	3432.6	Semi standard non polar	33892256
Piperenol A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O)C(OC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	3439.1	Semi standard non polar	33892256
Piperenol A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC=CC=C2)=CC(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC=CC=C1	3450.1	Semi standard non polar	33892256
Piperenol A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C=C(COC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	3575.4	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3932000000-23f14f941e9d1ce45a9d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperenol A GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-2911230000-e8d169071a9a112b6eb4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperenol A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperenol A 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 A 10V, Positive-QTOF	splash10-06ri-0579000000-2b6bac0c93151c65f756	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 20V, Positive-QTOF	splash10-0bt9-0982000000-6ab28fcdea3a61031e4d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 40V, Positive-QTOF	splash10-0a4i-1910000000-7db04dbaaf5c309d8f77	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 10V, Negative-QTOF	splash10-001i-0229000000-05ae1a127e0d1770be64	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 20V, Negative-QTOF	splash10-00fr-3944000000-be2d182f6a5c06eb392a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 40V, Negative-QTOF	splash10-00fr-3910000000-fd741f66b20d9f47ac6b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 10V, Negative-QTOF	splash10-01p9-0950000000-9acafac87569acb28285	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 20V, Negative-QTOF	splash10-00g3-2951000000-bf6aeb1e29154e27c185	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 40V, Negative-QTOF	splash10-00b9-5910000000-cd025e97227869ce6dcd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 10V, Positive-QTOF	splash10-0bti-0659000000-a61a7d68dae9cdff5fc9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 20V, Positive-QTOF	splash10-08fu-0891000000-9695f9f6c224fba759e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol A 40V, Positive-QTOF	splash10-0a4i-4910000000-ad25d6e2c2529b5383cf	2021-09-25	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

FDB019262

KNApSAcK ID

C00057030

Chemspider ID

23551311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14890277

PDB ID

Not Available

ChEBI ID

175902

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1878961

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 (HMDB0039634)

MOL for HMDB0039634 (Piperenol A)

3D MOL for HMDB0039634 (Piperenol A)

3D SDF for HMDB0039634 (Piperenol A)

3D-SDF for HMDB0039634 (Piperenol A)

PDB for HMDB0039634 (Piperenol A)

3D PDB for HMDB0039634 (Piperenol A)

SMILES for HMDB0039634 (Piperenol A)

INCHI for HMDB0039634 (Piperenol A)

Structure for HMDB0039634 (Piperenol A)

3D Structure for HMDB0039634 (Piperenol A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra