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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:04 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029546

Secondary Accession Numbers

HMDB29546

Metabolite Identification

Common Name

Pebrellin

Description

Pebrellin belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, pebrellin is considered to be a flavonoid. Pebrellin is found, on average, in the highest concentration within peppermints (Mentha X piperita). Pebrellin has also been detected, but not quantified in, a few different foods, such as herbs and spices, pot marjorams (Origanum onites), and spearmints (Mentha spicata). This could make pebrellin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pebrellin.

Structure

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


  Mrv0541 02241207412D          

 27 29  0  0  0  0            999 V2000
   -3.9299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0029546
     RDKit          3D
Pebrellin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.9568   -0.2022   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -0.4714    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -0.2465   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    0.2333   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.4451   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.1847   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    0.4063   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.8863   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.1071   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    1.5403   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.8200   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    1.0231   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.5081   -3.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.7220   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315    0.9215   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.2409    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -0.0460    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    0.9164    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    0.0360    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.4456    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.8493    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.3372   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    0.1464   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.3005    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.5084    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.9912    2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.2827    3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.6004   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109   -0.6490   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574    0.8885   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.4435   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.8224   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    1.1260   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    1.6564   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.7302   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    1.3677    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    0.4532    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    1.7342    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.1123    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.3634    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -2.1932    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.5024    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.1571    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.3961    3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.4126    4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END


  Mrv0541 02241207412D          

 27 29  0  0  0  0            999 V2000
   -3.9299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029546

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3

> <INCHI_KEY>
AREVFHPDZQHBHI-UHFFFAOYSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68737409420012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.3795693926666672

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.634065243886393

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.237117892356515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.302905520340471

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
96.7858

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pebrellin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029546
     RDKit          3D
Pebrellin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.9568   -0.2022   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -0.4714    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -0.2465   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    0.2333   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.4451   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.1847   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    0.4063   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.8863   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.1071   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    1.5403   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.8200   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    1.0231   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.5081   -3.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.7220   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315    0.9215   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.2409    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -0.0460    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    0.9164    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    0.0360    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.4456    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.8493    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.3372   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    0.1464   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.3005    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.5084    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.9912    2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.2827    3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.6004   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109   -0.6490   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574    0.8885   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.4435   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.8224   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    1.1260   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    1.6564   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.7302   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    1.3677    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    0.4532    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    1.7342    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.1123    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.3634    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -2.1932    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.5024    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.1571    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.3961    3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.4126    4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.336  -1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.004  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.669  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.667   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.000   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.000   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.334   3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.334   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.666  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.334  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.334   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.666   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.666   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.001   3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.001   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.336   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   16   21   23                                                  
CONECT   23   22   24   26                                                  
CONECT   24   18   23   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0029546
HETATM    1  C1  UNL     1       6.957  -0.202  -0.692  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.931  -0.471   0.242  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.595  -0.246  -0.107  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.224   0.233  -1.339  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.873   0.445  -1.649  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.882   0.185  -0.746  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.482   0.406  -1.074  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.138   0.886  -2.312  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.207   1.107  -2.648  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.562   1.540  -3.756  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.136   0.820  -1.684  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.479   1.023  -1.973  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.852   1.508  -3.219  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.382   0.722  -0.976  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.732   0.922  -1.253  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.988   0.241   0.255  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.950  -0.046   1.225  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.390   0.916   2.160  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.659   0.036   0.551  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.209  -0.446   1.773  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.062  -1.849   1.974  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.730   0.337  -0.451  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.467   0.146  -0.180  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.265  -0.300   0.498  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.581  -0.508   0.805  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.975  -0.991   2.041  1.00  0.00           O  
HETATM   27  C19 UNL     1       2.991  -1.283   3.027  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.725  -0.600  -1.706  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.911  -0.649  -0.298  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.157   0.889  -0.801  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.010   0.443  -2.065  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.711   0.822  -2.644  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.836   1.126  -3.101  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.831   1.656  -3.429  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.471   0.730  -0.588  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.316   1.368   1.742  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.622   0.453   3.142  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.654   1.734   2.291  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.987  -2.112   3.028  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.975  -2.363   1.577  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.205  -2.193   1.368  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.475  -0.502   1.203  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.405  -2.157   2.695  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.294  -0.396   3.068  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.447  -1.413   4.026  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   34
CONECT   14   15   16   16
CONECT   15   35
CONECT   16   17   19
CONECT   17   18
CONECT   18   36   37   38
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   39   40   41
CONECT   22   23
CONECT   24   25   25   42
CONECT   25   26
CONECT   26   27
CONECT   27   43   44   45
END

HMDB0029546
     RDKit          3D
Pebrellin
 45 47  0  0  0  0  0  0  0  0999 V2000
    6.9568   -0.2022   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311   -0.4714    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -0.2465   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    0.2333   -1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    0.4451   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.1847   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    0.4063   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.8863   -2.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.1071   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    1.5403   -3.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361    0.8200   -1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    1.0231   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520    1.5081   -3.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.7220   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315    0.9215   -1.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9876    0.2409    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9502   -0.0460    1.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3901    0.9164    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593    0.0360    0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.4456    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.8493    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.3372   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    0.1464   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.3005    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.5084    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.9912    2.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.2827    3.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.6004   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9109   -0.6490   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574    0.8885   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.4435   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.8224   -2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359    1.1260   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308    1.6564   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4710    0.7302   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164    1.3677    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6222    0.4532    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6536    1.7342    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -2.1123    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -2.3634    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -2.1932    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.5024    1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.1571    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -0.3961    3.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.4126    4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone	MeSH
2-(3,4-Dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one	HMDB
5,6-Dihydroxy-3',4',7,8-tetramethoxyflavone	HMDB

Chemical Formula

C₁₉H₁₈O₈

Average Molecular Weight

374.3414

Monoisotopic Molecular Weight

374.100167552

IUPAC Name

2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxy-4H-chromen-4-one

Traditional Name

pebrellin

CAS Registry Number

13509-93-8

SMILES

COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O

InChI Identifier

InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3

InChI Key

AREVFHPDZQHBHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111486 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029546)

Cellular substructure

Membrane (HMDB: HMDB0029546)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029546)

Source

Endogenous

Endogenous (HMDB: HMDB0029546)

Plant

Plant (HMDB: HMDB0029546)

Exogenous

Food

Food (HMDB: HMDB0029546)

Herb and spice

Herb

Herbs and Spices (FooDB: FOOD00866)

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	15.43 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	0.048 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.38	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.79 m³·mol⁻¹	ChemAxon
Polarizability	37.69 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.782	31661259
DarkChem	[M-H]-	191.068	31661259
DeepCCS	[M+H]+	183.735	30932474
DeepCCS	[M-H]-	181.377	30932474
DeepCCS	[M-2H]-	215.197	30932474
DeepCCS	[M+Na]+	190.425	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.5	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pebrellin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O	5101.5	Standard polar	33892256
Pebrellin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O	3498.5	Standard non polar	33892256
Pebrellin	COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O	3379.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pebrellin,1TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C)=C(OC)C(OC)=C3O2)C=C1OC	3388.8	Semi standard non polar	33892256
Pebrellin,1TMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O)=C(OC)C(OC)=C3O2)C=C1OC	3373.6	Semi standard non polar	33892256
Pebrellin,2TMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(OC)C(OC)=C3O2)C=C1OC	3262.9	Semi standard non polar	33892256
Pebrellin,1TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C3O2)C=C1OC	3583.7	Semi standard non polar	33892256
Pebrellin,1TBDMS,isomer #2	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(OC)C(OC)=C3O2)C=C1OC	3569.9	Semi standard non polar	33892256
Pebrellin,2TBDMS,isomer #1	COC1=CC=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(OC)C(OC)=C3O2)C=C1OC	3699.8	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 - Pebrellin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-0209000000-ff3178773a198f4914e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pebrellin GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-2201950000-d13bd2c4d87bfe06d8f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pebrellin 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 - Pebrellin 10V, Positive-QTOF	splash10-004i-0009000000-165a561e5f59fcf33819	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 20V, Positive-QTOF	splash10-004i-0019000000-ab08215b672ff2eec35c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 40V, Positive-QTOF	splash10-0570-1579000000-a82571367e1178e5c176	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 10V, Negative-QTOF	splash10-00di-0009000000-a7c044b83f84d869ffd9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 20V, Negative-QTOF	splash10-05fr-0009000000-0de21ff55e095a013c33	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 40V, Negative-QTOF	splash10-0059-1298000000-c3a2e217842a85f1edb8	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 10V, Positive-QTOF	splash10-004i-0009000000-15f06bca4340439c6e17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 20V, Positive-QTOF	splash10-004i-0009000000-e5b7b3b75ce9044a8ad9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 40V, Positive-QTOF	splash10-1159-0109000000-0f06c93d0ebd4ea71d10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 10V, Negative-QTOF	splash10-00di-0009000000-cdd285bfe958aaef46d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pebrellin 20V, Negative-QTOF	splash10-05gi-0009000000-dbe601069a0f5ab5fa35	2021-09-22	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

632255

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810371

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 Pebrellin (HMDB0029546)

MOL for HMDB0029546 (Pebrellin)

3D MOL for HMDB0029546 (Pebrellin)

3D SDF for HMDB0029546 (Pebrellin)

3D-SDF for HMDB0029546 (Pebrellin)

PDB for HMDB0029546 (Pebrellin)

3D PDB for HMDB0029546 (Pebrellin)

SMILES for HMDB0029546 (Pebrellin)

INCHI for HMDB0029546 (Pebrellin)

Structure for HMDB0029546 (Pebrellin)

3D Structure for HMDB0029546 (Pebrellin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra