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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:53:49 UTC

Update Date

2021-09-24 10:53:49 UTC

HMDB ID

HMDB0304583

Secondary Accession Numbers

None

Metabolite Identification

Common Name

buddlenol E

Description

buddlenol E belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. buddlenol E has been detected, but not quantified in, several different foods, such as corns (Zea mays), wheats (Triticum), bulgur, common buckwheats (Fagopyrum esculentum), and hard wheats (Triticum durum). This could make buddlenol e a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on buddlenol E.

Structure

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

  Mrv1652308141918272D          

 28 29  0  0  0  0            999 V2000
   -6.0232   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376   -3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663   -4.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -3.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    1.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707   -0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989   -5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9  7  2  0  0  0  0
  7 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END

HMDB0304583
     RDKit          3D
buddlenol E
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.0119   -3.4351    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -3.1512    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -1.8793   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.7180    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.5250   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.7054    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    1.7434    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    3.0066    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    2.9398    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    4.1095    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    0.6164   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.4936   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -0.4041   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    0.0931    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    0.2003    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.7127    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    1.1179    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    1.6245    3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    1.6724    3.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.0314    4.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.2115   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -0.7048   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.1151   -3.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -1.1179   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.8051   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -1.2945   -2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -1.7296   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -2.8739   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -3.4938   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -4.4369    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -2.7158    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -0.9034    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    2.6913   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.8121    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    1.9836    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    2.8511   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    3.8062    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.6031   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    0.3991    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.7800    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.0700    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    2.2218    5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.1235   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397   -0.8693   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.0964   -3.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -0.3612   -4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -1.5932   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -3.7893   -0.2204 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 12 27  2  0
 27 28  1  0
 27  3  1  0
 25 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
M  END

  Mrv1652308141918272D          

 28 29  0  0  0  0            999 V2000
   -6.0232   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7376   -3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0663   -4.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6413   -3.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229   -3.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    1.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    1.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1139   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707   -0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989   -5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9  7  2  0  0  0  0
  7 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304583

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(C)=O)=CC(=C1O)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O7/c1-12(22)4-5-13-8-15(20(25)17(10-13)27-2)16-9-14(6-7-19(23)24)11-18(28-3)21(16)26/h4-11,25-26H,1-3H3,(H,23,24)/b5-4+,7-6+

> <INCHI_KEY>
ZDBNUDZJHFAAIN-YTXTXJHMSA-N

> <FORMULA>
C21H20O7

> <MOLECULAR_WEIGHT>
384.384

> <EXACT_MASS>
384.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58554829267143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.3533044139999997

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.917503404027215

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.609774036524115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.389994316456826

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
105.63729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304583
     RDKit          3D
buddlenol E
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.0119   -3.4351    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -3.1512    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -1.8793   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.7180    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.5250   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.7054    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    1.7434    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    3.0066    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    2.9398    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    4.1095    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    0.6164   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.4936   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -0.4041   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    0.0931    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    0.2003    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.7127    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    1.1179    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    1.6245    3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    1.6724    3.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.0314    4.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.2115   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -0.7048   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.1151   -3.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -1.1179   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.8051   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -1.2945   -2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -1.7296   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -2.8739   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -3.4938   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -4.4369    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -2.7158    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -0.9034    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    2.6913   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.8121    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    1.9836    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    2.8511   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    3.8062    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.6031   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    0.3991    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.7800    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.0700    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    2.2218    5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.1235   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397   -0.8693   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.0964   -3.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -0.3612   -4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -1.5932   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -3.7893   -0.2204 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 12 27  2  0
 27 28  1  0
 27  3  1  0
 25 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0     -11.243  -4.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.577  -4.900   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.577  -6.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.243  -7.210   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.910  -6.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.910  -4.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.576  -4.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.242  -1.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.576  -2.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.242  -4.900   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.909  -4.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.909  -2.590   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -11.324  -8.748   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -8.664  -7.345   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.323  -6.438   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.617  -4.968   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.242  -0.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.909   0.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.909   2.030   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.154   2.936   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.575   2.800   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -13.774  -3.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.774  -2.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.146  -1.691   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -15.065  -0.153   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -16.553  -2.318   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.078  -9.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.283  -4.198   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    9   10                                                  
CONECT    8    9   12   17                                                  
CONECT    9    8    7                                                       
CONECT   10   11    7   15                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11    8                                                       
CONECT   13    4   27                                                       
CONECT   14    5                                                            
CONECT   15   10                                                            
CONECT   16   11   28                                                       
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   13                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0304583
HETATM    1  C1  UNL     1       4.012  -3.435   0.305  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.657  -3.151   0.096  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.134  -1.879  -0.011  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.907  -0.718   0.075  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.345   0.525  -0.038  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.175   1.705   0.056  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.468   1.743   0.250  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.213   3.007   0.328  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.674   2.940   0.554  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.621   4.110   0.207  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.987   0.616  -0.241  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.167  -0.494  -0.336  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.259  -0.404  -0.550  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.100   0.093   0.454  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.459   0.200   0.293  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.334   0.713   1.329  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.971   1.118   2.523  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.944   1.625   3.508  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.141   1.672   3.207  1.00  0.00           O  
HETATM   20  O4  UNL     1      -4.473   2.031   4.747  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.993  -0.212  -0.931  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.183  -0.705  -1.934  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.672  -1.115  -3.138  1.00  0.00           O  
HETATM   24  C19 UNL     1      -4.992  -1.118  -3.568  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.799  -0.805  -1.748  1.00  0.00           C  
HETATM   26  O6  UNL     1      -0.953  -1.295  -2.729  1.00  0.00           O  
HETATM   27  C21 UNL     1       0.762  -1.730  -0.218  1.00  0.00           C  
HETATM   28  O7  UNL     1      -0.014  -2.874  -0.305  1.00  0.00           O  
HETATM   29  H1  UNL     1       4.579  -3.494  -0.657  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.061  -4.437   0.786  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.467  -2.716   0.990  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.957  -0.903   0.236  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.690   2.691  -0.044  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.994   0.812   0.353  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.915   1.984   1.068  1.00  0.00           H  
HETATM   36  H8  UNL     1       7.166   2.851  -0.448  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.054   3.806   1.121  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.517   1.603  -0.335  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.652   0.399   1.384  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.412   0.780   1.122  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.924   1.070   2.776  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.077   2.222   5.525  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.061  -0.124  -1.049  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.740  -0.869  -2.798  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.307  -2.096  -3.995  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.130  -0.361  -4.381  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.326  -1.593  -3.617  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.395  -3.789  -0.220  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   11   11
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9   10   10
CONECT    9   35   36   37
CONECT   11   12   38
CONECT   12   13   27   27
CONECT   13   14   14   25
CONECT   14   15   39
CONECT   15   16   21   21
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   20
CONECT   20   42
CONECT   21   22   43
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   44   45   46
CONECT   25   26
CONECT   26   47
CONECT   27   28
CONECT   28   48
END

HMDB0304583
     RDKit          3D
buddlenol E
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.0119   -3.4351    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -3.1512    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -1.8793   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071   -0.7180    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.5250   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    1.7054    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    1.7434    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125    3.0066    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    2.9398    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    4.1095    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    0.6164   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -0.4936   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -0.4041   -0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999    0.0931    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    0.2003    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341    0.7127    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710    1.1179    2.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    1.6245    3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    1.6724    3.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.0314    4.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925   -0.2115   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -0.7048   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.1151   -3.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -1.1179   -3.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.8051   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -1.2945   -2.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -1.7296   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -2.8739   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -3.4938   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -4.4369    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -2.7158    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -0.9034    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    2.6913   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    0.8121    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    1.9836    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    2.8511   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    3.8062    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    1.6031   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525    0.3991    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4121    0.7800    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.0700    2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    2.2218    5.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.1235   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397   -0.8693   -2.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.0964   -3.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   -0.3612   -4.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -1.5932   -3.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -3.7893   -0.2204 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 12 27  2  0
 27 28  1  0
 27  3  1  0
 25 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoate	HMDB

Chemical Formula

C₂₁H₂₀O₇

Average Molecular Weight

384.384

Monoisotopic Molecular Weight

384.120902984

IUPAC Name

(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid

Traditional Name

(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(C)=O)=CC(=C1O)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C21H20O7/c1-12(22)4-5-13-8-15(20(25)17(10-13)27-2)16-9-14(6-7-19(23)24)11-18(28-3)21(16)26/h4-11,25-26H,1-3H3,(H,23,24)/b5-4+,7-6+

InChI Key

ZDBNUDZJHFAAIN-YTXTXJHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
Biphenyl
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304583)

Food

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

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
logP	3.08	ALOGPS
logP	3.35	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.64 m³·mol⁻¹	ChemAxon
Polarizability	40.59 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	193.026	32859911
AllCCS	[M+H-H2O]+	190.06	32859911
AllCCS	[M+Na]+	196.554	32859911
AllCCS	[M+NH4]+	195.767	32859911
AllCCS	[M-H]-	192.354	32859911
AllCCS	[M+Na-2H]-	192.677	32859911
AllCCS	[M+HCOO]-	193.184	32859911
DeepCCS	[M+H]+	187.767	30932474
DeepCCS	[M-H]-	185.409	30932474
DeepCCS	[M-2H]-	219.474	30932474
DeepCCS	[M+Na]+	194.564	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
buddlenol E,4TMS,isomer #1	C=C(/C=C/C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3363.9	Semi standard non polar	33892256
buddlenol E,4TMS,isomer #1	C=C(/C=C/C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3688.0	Standard non polar	33892256
buddlenol E,4TMS,isomer #1	C=C(/C=C/C1=CC(OC)=C(O[Si](C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C)=CC(OC)=C2O[Si](C)(C)C)=C1)O[Si](C)(C)C	3838.1	Standard polar	33892256
buddlenol E,4TBDMS,isomer #1	C=C(/C=C/C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4206.7	Semi standard non polar	33892256
buddlenol E,4TBDMS,isomer #1	C=C(/C=C/C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4433.2	Standard non polar	33892256
buddlenol E,4TBDMS,isomer #1	C=C(/C=C/C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(C2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C2O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4029.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - buddlenol E 10V, Positive-QTOF	splash10-014r-0009000000-355d35cfe9e8f3d289e3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - buddlenol E 20V, Positive-QTOF	splash10-00kr-0109000000-16aa9072ecc649eceaa5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - buddlenol E 40V, Positive-QTOF	splash10-0002-0049000000-fb5a364a6036f4b34658	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - buddlenol E 10V, Negative-QTOF	splash10-001i-0009000000-c102500ec60d2cc2b697	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - buddlenol E 20V, Negative-QTOF	splash10-00di-0009000000-07b8b9d8e78b629a6ac1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - buddlenol E 40V, Negative-QTOF	splash10-008a-0029000000-4fb5693a6c08bc874172	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB093523

KNApSAcK ID

C00038661

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010306

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for buddlenol E (HMDB0304583)

MOL for HMDB0304583 (buddlenol E)

3D MOL for HMDB0304583 (buddlenol E)

3D SDF for HMDB0304583 (buddlenol E)

3D-SDF for HMDB0304583 (buddlenol E)

PDB for HMDB0304583 (buddlenol E)

3D PDB for HMDB0304583 (buddlenol E)

SMILES for HMDB0304583 (buddlenol E)

INCHI for HMDB0304583 (buddlenol E)

Structure for HMDB0304583 (buddlenol E)

3D Structure for HMDB0304583 (buddlenol E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra