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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:07:21 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039617

Secondary Accession Numbers

HMDB39617

Metabolite Identification

Common Name

Piperenol B

Description

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

Structure

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

  Mrv0541 05061311172D          

 28 30  0  0  0  0            999 V2000
   -4.9832   10.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135    9.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    9.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    8.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    9.1452    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -3.0421    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    8.5132    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
   -3.5724    4.5375    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
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    7.7380    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    7.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    6.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    7.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
 12 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0039617
     RDKit          3D
Piperenol B
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.8811    1.8893   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.7777    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.7031    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    1.7997    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    1.2222    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.6100    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.1581   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.0060   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.9605   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.3229   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.0074   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.2782   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.6587   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.9840    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.6072    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.9145    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -1.5833   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856   -0.9590   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    2.2908   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    3.1191   -1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.2674    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    2.2298    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877   -0.4175    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -1.6528    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -2.8039    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891   -2.6993    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3607   -1.4778    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.3546   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.2754   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    2.5083    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.2912    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.5749   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8032   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    1.1329   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -0.7460    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.8673    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -2.3992    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -1.8252   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460   -0.7106   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    2.7935   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    2.6197   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    3.2703    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    1.4001    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.7462    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.7529    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704   -3.6019    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -1.3962   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875    0.6174   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 19 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
 18 13  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
 14 35  1  0
 15 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
   -4.9832   10.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135    9.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707    9.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2313    8.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8886    9.1452    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -3.0421    6.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    8.5132    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
   -3.5724    4.5375    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
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    7.7380    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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    7.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    6.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    7.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
 12 11  2  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039617

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1

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

> <INCHI_KEY>
PCFGXGDGOLIQTE-UHFFFAOYSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.3793

> <EXACT_MASS>
384.120902994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.746448380606324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.230142304333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.257699605234595

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.3034585084607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.658123572469356

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
99.99449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039617
     RDKit          3D
Piperenol B
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.8811    1.8893   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.7777    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.7031    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    1.7997    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    1.2222    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.6100    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.1581   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.0060   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.9605   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.3229   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.0074   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.2782   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.6587   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.9840    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.6072    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.9145    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -1.5833   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856   -0.9590   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    2.2908   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    3.1191   -1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.2674    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    2.2298    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877   -0.4175    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -1.6528    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -2.8039    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891   -2.6993    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3607   -1.4778    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.3546   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.2754   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    2.5083    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.2912    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.5749   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8032   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    1.1329   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -0.7460    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.8673    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -2.3992    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -1.8252   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460   -0.7106   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    2.7935   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    2.6197   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    3.2703    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    1.4001    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.7462    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.7529    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704   -3.6019    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -1.3962   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875    0.6174   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 19 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
 18 13  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
 14 35  1  0
 15 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      -9.302  18.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.292  17.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.785  18.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.765  16.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.259  17.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.679  12.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.249  15.891   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.722  14.444   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.712  13.265   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.658  12.730   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.205  14.177   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668   6.930   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   14                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   15                                                       
CONECT   11   12   16                                                       
CONECT   12   11   21                                                       
CONECT   13   21   27                                                       
CONECT   14    7    8   19                                                  
CONECT   15    9   10   20                                                  
CONECT   16   11   17   28                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   21   23                                                  
CONECT   19   14   24   27                                                  
CONECT   20   15   25   28                                                  
CONECT   21   12   13   18   26                                             
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   13   19                                                       
CONECT   28   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0039617
HETATM    1  O1  UNL     1      -4.881   1.889  -0.153  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.351   0.778   0.043  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.995   0.703   0.190  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.111   1.800   0.140  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.705   1.222   0.357  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.752   0.610   1.621  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.498   0.158  -0.636  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.552   0.006  -1.393  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.676   0.960  -1.293  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.697   0.323  -0.528  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.926  -0.007  -1.062  1.00  0.00           C  
HETATM   12  O5  UNL     1       4.118   0.278  -2.270  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.982  -0.659  -0.298  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.800  -0.984   1.029  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.828  -1.607   1.737  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.039  -1.915   1.150  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.208  -1.583  -0.180  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.186  -0.959  -0.899  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.284   2.291  -0.748  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.810   3.119  -1.782  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.338   2.267   0.387  1.00  0.00           C  
HETATM   22  O7  UNL     1       1.079   2.230   1.591  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.188  -0.418   0.111  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.618  -1.653   0.327  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.411  -2.804   0.394  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.789  -2.699   0.241  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.361  -1.478   0.026  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.554  -0.355  -0.036  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.151   2.275  -0.870  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.322   2.508   0.954  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.187   1.291   2.219  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.306  -0.575  -0.746  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.635  -0.803  -2.103  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.038   1.133  -2.349  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.862  -0.746   1.485  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.696  -1.867   2.781  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.834  -2.399   1.706  1.00  0.00           H  
HETATM   38  H10 UNL     1       8.160  -1.825  -0.641  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.346  -0.711  -1.941  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.232   2.794  -0.396  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.372   2.620  -2.493  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.182   3.270   0.421  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.941   1.400   2.087  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.567  -1.746   0.446  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.920  -3.753   0.565  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.370  -3.602   0.297  1.00  0.00           H  
HETATM   47  H19 UNL     1      -8.432  -1.396  -0.093  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.987   0.617  -0.204  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4
CONECT    4    5   29   30
CONECT    5    6    7   21
CONECT    6   31
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   19   34
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   39
CONECT   19   20   21   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

HMDB0039617
     RDKit          3D
Piperenol B
 48 50  0  0  0  0  0  0  0  0999 V2000
   -4.8811    1.8893   -0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509    0.7777    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.7031    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    1.7997    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053    1.2222    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    0.6100    1.6214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.1581   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.0060   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    0.9605   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.3229   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -0.0074   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.2782   -2.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.6587   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.9840    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -1.6072    1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389   -1.9145    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -1.5833   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856   -0.9590   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    2.2908   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    3.1191   -1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    2.2674    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    2.2298    1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877   -0.4175    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -1.6528    0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -2.8039    0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891   -2.6993    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3607   -1.4778    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -0.3546   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.2754   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    2.5083    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.2912    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.5749   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8032   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    1.1329   -2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8616   -0.7460    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.8673    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -2.3992    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -1.8252   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460   -0.7106   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    2.7935   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    2.6197   -2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    3.2703    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    1.4001    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -1.7462    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.7529    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704   -3.6019    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -1.3962   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875    0.6174   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
 19 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
 18 13  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
 14 35  1  0
 15 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
4-[(Benzoyloxy)methyl]-4,5,6-trihydroxycyclohex-2-en-1-yl benzoic acid	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

IUPAC Name

[4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate

Traditional Name

[4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate

CAS Registry Number

134476-91-8

SMILES

OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1

InChI Identifier

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

InChI Key

PCFGXGDGOLIQTE-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
Tertiary alcohol
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

Not Available

Endogenous (HMDB: HMDB0136955)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.78	ALOGPS
logP	2.23	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.7	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	99.99 m³·mol⁻¹	ChemAxon
Polarizability	38.75 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]+	187.791	31661259
DarkChem	[M-H]-	184.398	31661259
DeepCCS	[M+H]+	185.15	30932474
DeepCCS	[M-H]-	182.792	30932474
DeepCCS	[M-2H]-	217.066	30932474
DeepCCS	[M+Na]+	192.293	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piperenol B	OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1	4252.7	Standard polar	33892256
Piperenol B	OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1	3180.8	Standard non polar	33892256
Piperenol B	OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1	3218.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piperenol B,1TMS,isomer #1	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)(COC(=O)C2=CC=CC=C2)C1O	3000.3	Semi standard non polar	33892256
Piperenol B,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(OC(=O)C2=CC=CC=C2)C=CC1(O)COC(=O)C1=CC=CC=C1	2955.4	Semi standard non polar	33892256
Piperenol B,1TMS,isomer #3	C[Si](C)(C)OC1(COC(=O)C2=CC=CC=C2)C=CC(OC(=O)C2=CC=CC=C2)C(O)C1O	3054.6	Semi standard non polar	33892256
Piperenol B,2TMS,isomer #1	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(COC(=O)C2=CC=CC=C2)(O[Si](C)(C)C)C1O	2952.9	Semi standard non polar	33892256
Piperenol B,2TMS,isomer #2	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)(COC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C	2889.2	Semi standard non polar	33892256
Piperenol B,2TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OC(=O)C2=CC=CC=C2)C=CC1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2938.7	Semi standard non polar	33892256
Piperenol B,3TMS,isomer #1	C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(COC(=O)C2=CC=CC=C2)(O[Si](C)(C)C)C1O[Si](C)(C)C	2879.2	Semi standard non polar	33892256
Piperenol B,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)(COC(=O)C2=CC=CC=C2)C1O	3281.3	Semi standard non polar	33892256
Piperenol B,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(OC(=O)C2=CC=CC=C2)C=CC1(O)COC(=O)C1=CC=CC=C1	3235.7	Semi standard non polar	33892256
Piperenol B,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1(COC(=O)C2=CC=CC=C2)C=CC(OC(=O)C2=CC=CC=C2)C(O)C1O	3330.5	Semi standard non polar	33892256
Piperenol B,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(COC(=O)C2=CC=CC=C2)(O[Si](C)(C)C(C)(C)C)C1O	3456.7	Semi standard non polar	33892256
Piperenol B,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(O)(COC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	3365.8	Semi standard non polar	33892256
Piperenol B,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OC(=O)C2=CC=CC=C2)C=CC1(COC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3447.2	Semi standard non polar	33892256
Piperenol B,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2)C=CC(COC(=O)C2=CC=CC=C2)(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3538.5	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-6930000000-f86c102f958f6f43a51e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperenol B GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-3923340000-d63096e6c6857a8d4ed1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piperenol B 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 B 10V, Positive-QTOF	splash10-06ri-0689000000-330836f554db681c760e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 20V, Positive-QTOF	splash10-0bt9-0973000000-d71d33acff7743fbb5de	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 40V, Positive-QTOF	splash10-0a4i-2900000000-8332eed262d20624dc6b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 10V, Positive-QTOF	splash10-06ri-0689000000-330836f554db681c760e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 20V, Positive-QTOF	splash10-0bt9-0973000000-d71d33acff7743fbb5de	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 40V, Positive-QTOF	splash10-0a4i-2900000000-8332eed262d20624dc6b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 10V, Negative-QTOF	splash10-001i-1529000000-f78a711204b1cd399321	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 20V, Negative-QTOF	splash10-00fr-3933000000-9bab59350a932d0115d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 40V, Negative-QTOF	splash10-00fr-4900000000-00c3ee2528681a5186eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 10V, Negative-QTOF	splash10-001i-1529000000-f78a711204b1cd399321	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 20V, Negative-QTOF	splash10-00fr-3933000000-9bab59350a932d0115d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 40V, Negative-QTOF	splash10-00fr-4900000000-00c3ee2528681a5186eb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 10V, Negative-QTOF	splash10-001l-2956000000-27d0000c2ebc840dab1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 20V, Negative-QTOF	splash10-004i-9400000000-49c11b7922d419d29031	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 40V, Negative-QTOF	splash10-004i-8910000000-02d4ec975d7e2fbec6c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 10V, Positive-QTOF	splash10-01p9-0589000000-1162d82eaed61eba15ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 20V, Positive-QTOF	splash10-0bt9-1941000000-83067abaa884d783c51d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piperenol B 40V, Positive-QTOF	splash10-0a4r-4910000000-1dd2c6a593a68eee04c7	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

FDB019245

KNApSAcK ID

C00057031

Chemspider ID

35014835

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14890283

PDB ID

Not Available

ChEBI ID

175899

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Piperenol B (HMDB0039617)

MOL for HMDB0039617 (Piperenol B)

3D MOL for HMDB0039617 (Piperenol B)

3D SDF for HMDB0039617 (Piperenol B)

3D-SDF for HMDB0039617 (Piperenol B)

PDB for HMDB0039617 (Piperenol B)

3D PDB for HMDB0039617 (Piperenol B)

SMILES for HMDB0039617 (Piperenol B)

INCHI for HMDB0039617 (Piperenol B)

Structure for HMDB0039617 (Piperenol B)

3D Structure for HMDB0039617 (Piperenol B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra