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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:39:16 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041734

Secondary Accession Numbers

HMDB41734

Metabolite Identification

Common Name

Feruloyl C1-glucuronide

Description

Feruloyl C1-glucuronide belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on Feruloyl C1-glucuronide.

Structure

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


  Mrv0541 02271201322D          

 26 27  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4566    5.5393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2579    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9723    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 20 10  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  1  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
 18 19  1  0  0  0  0
 18 22  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0041734
     RDKit          3D
Feruloyl C1-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.5954    0.1192    3.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    0.0133    2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.0908    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.0261    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.1320    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.0603    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.1108    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    0.1768    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    0.3401    2.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    0.0590    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    0.1190   -0.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1058   -1.0334   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.0540   -0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9841   -2.3670   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.5161   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -3.4203   -1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0712   -1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2262    0.0056   -2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    1.3632   -0.9449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0046    2.4817   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.3741   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5999    2.4597   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.3182   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -0.3860   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -0.2791   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -0.3532   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.6237    4.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -0.0204    3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.1577    3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.1204    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -0.1550   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.2090    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.2666    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.8757    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -3.4903   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.0265   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -0.4929   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.2838    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    2.5175   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    1.3907   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    3.2359   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.4003   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -0.5341   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -0.2730    0.7378 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  1
 13 34  1  1
 16 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END


  Mrv0541 02271201322D          

 26 27  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4566    5.5393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2579    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9723    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 20 10  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  1  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
 18 19  1  0  0  0  0
 18 22  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041734

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1

> <INCHI_KEY>
QJPVKEBTJJKZFP-MBAOVNHDSA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.3081

> <EXACT_MASS>
370.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.242373712787455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.03961054933333326

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86545475712941

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.169368914014838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686906336452128

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
83.80259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041734
     RDKit          3D
Feruloyl C1-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.5954    0.1192    3.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    0.0133    2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.0908    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.0261    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.1320    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.0603    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.1108    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    0.1768    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    0.3401    2.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    0.0590    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    0.1190   -0.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1058   -1.0334   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.0540   -0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9841   -2.3670   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.5161   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -3.4203   -1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0712   -1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2262    0.0056   -2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    1.3632   -0.9449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0046    2.4817   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.3741   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5999    2.4597   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.3182   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -0.3860   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -0.2791   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -0.3532   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.6237    4.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -0.0204    3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.1577    3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.1204    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -0.1550   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.2090    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.2666    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.8757    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -3.4903   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.0265   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -0.4929   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.2838    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    2.5175   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    1.3907   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    3.2359   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.4003   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -0.5341   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -0.2730    0.7378 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  1
 13 34  1  1
 16 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.815   1.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.149   0.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.149  -1.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.815  -1.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.481  -1.210   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.481   0.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.815   2.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.481   3.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.481   4.950   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.852   5.720   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.815   5.720   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.815  -3.520   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -4.482  -1.980   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.482  -3.520   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.186   8.030   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.186   9.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.852  10.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.481   9.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.481   8.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.852   7.260   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.815   7.260   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.815  10.340   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.852  11.880   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.520  10.340   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.520  11.880   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.853   9.570   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   20                                                       
CONECT   11    9                                                            
CONECT   12    4                                                            
CONECT   13    3   14                                                       
CONECT   14   13                                                            
CONECT   15   16   20                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   10   15   19                                                  
CONECT   21   19                                                            
CONECT   22   18                                                            
CONECT   23   17                                                            
CONECT   24   16   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041734
HETATM    1  C1  UNL     1       6.595   0.119   3.379  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.924   0.013   2.301  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.242  -0.091   1.234  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.823  -0.026   1.222  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.063  -0.132   0.111  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.620  -0.060   0.148  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.929   0.111   1.241  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.551   0.177   1.220  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.169   0.340   2.276  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.249   0.059   0.042  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.682   0.119  -0.009  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.106  -1.033  -0.620  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.495  -1.054  -0.730  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.984  -2.367  -1.209  1.00  0.00           C  
HETATM   15  O5  UNL     1      -6.225  -2.516  -1.351  1.00  0.00           O  
HETATM   16  O6  UNL     1      -4.158  -3.420  -1.504  1.00  0.00           O  
HETATM   17  C11 UNL     1      -4.886   0.071  -1.662  1.00  0.00           C  
HETATM   18  O7  UNL     1      -6.226   0.006  -2.030  1.00  0.00           O  
HETATM   19  C12 UNL     1      -4.552   1.363  -0.945  1.00  0.00           C  
HETATM   20  O8  UNL     1      -5.005   2.482  -1.609  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.026   1.374  -0.790  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.600   2.460  -0.064  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.728  -0.318  -1.107  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.091  -0.386  -1.140  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.855  -0.279  -0.021  1.00  0.00           C  
HETATM   26  O10 UNL     1       7.236  -0.353  -0.096  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.335  -0.624   4.222  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.734  -0.020   3.273  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.510   1.158   3.855  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.359   0.120   2.202  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.061  -0.155  -0.800  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.412   0.209   2.189  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.043   0.267   1.016  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.909  -0.876   0.278  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.279  -3.490  -0.986  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.208   0.026  -2.564  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.260  -0.493  -2.888  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.951   1.284   0.091  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.554   2.518  -2.482  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.608   1.391  -1.796  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.212   3.236  -0.115  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.102  -0.400  -1.982  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.525  -0.534  -2.144  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.792  -0.273   0.738  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   21   33
CONECT   12   13
CONECT   13   14   17   34
CONECT   14   15   15   16
CONECT   16   35
CONECT   17   18   19   36
CONECT   18   37
CONECT   19   20   21   38
CONECT   20   39
CONECT   21   22   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26
CONECT   26   44
END

HMDB0041734
     RDKit          3D
Feruloyl C1-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    6.5954    0.1192    3.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236    0.0133    2.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422   -0.0908    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -0.0261    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.1320    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -0.0603    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291    0.1108    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    0.1768    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    0.3401    2.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    0.0590    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    0.1190   -0.0089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1058   -1.0334   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -1.0540   -0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9841   -2.3670   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.5161   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -3.4203   -1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    0.0712   -1.6616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2262    0.0056   -2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    1.3632   -0.9449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0046    2.4817   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    1.3741   -0.7905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5999    2.4597   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -0.3182   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -0.3860   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -0.2791   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361   -0.3532   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354   -0.6237    4.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -0.0204    3.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.1577    3.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.1204    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614   -0.1550   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    0.2090    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    0.2666    1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.8757    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -3.4903   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    0.0265   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -0.4929   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.2838    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    2.5175   -2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    1.3907   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    3.2359   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.4003   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251   -0.5341   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919   -0.2730    0.7378 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 21 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  1
 13 34  1  1
 16 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₁₆H₁₈O₁₀

Average Molecular Weight

370.3081

Monoisotopic Molecular Weight

370.089996796

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C16H18O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16-17,19-21H,1H3,(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1

InChI Key

QJPVKEBTJJKZFP-MBAOVNHDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
4p-o-methylisoflavone
Isoflavone
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Beta-hydroxy acid
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Hydroxy acid
Pyran
Heteroaromatic compound
Secondary alcohol
Ether
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041734)
Urine (HMDB: HMDB0041734)

Organ

Liver (HMDB: HMDB0041734)
Kidney (HMDB: HMDB0041734)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041734)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041734)

Cellular substructure

Extracellular (HMDB: HMDB0041734)
Cytoplasm (HMDB: HMDB0041734)

Source

Endogenous

Endogenous (HMDB: HMDB0041734)

Plant

Plant (HMDB: HMDB0041734)

Exogenous

Food

Food (HMDB: HMDB0041734)

Not Available

Nutrient (HMDB: HMDB0041734)

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	5.01 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.04	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.8 m³·mol⁻¹	ChemAxon
Polarizability	34.24 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
DeepCCS	[M+H]+	179.233	30932474
DeepCCS	[M-H]-	176.89	30932474
DeepCCS	[M-2H]-	210.129	30932474
DeepCCS	[M+Na]+	185.087	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	181.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Feruloyl C1-glucuronide	COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1O	5345.8	Standard polar	33892256
Feruloyl C1-glucuronide	COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1O	3171.0	Standard non polar	33892256
Feruloyl C1-glucuronide	COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1O	3333.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Feruloyl C1-glucuronide,1TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3139.3	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3140.7	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3156.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	3145.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3193.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3096.9	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3146.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3086.4	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3105.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3146.6	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3087.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3104.0	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3149.0	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3093.4	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3164.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3083.9	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3125.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3104.1	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C	3124.7	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3073.4	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3113.7	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3127.9	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3081.0	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3120.5	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3124.6	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3138.1	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C	3145.3	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3168.1	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3130.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3147.6	Semi standard non polar	33892256
Feruloyl C1-glucuronide,5TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3197.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3408.1	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3419.5	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3430.8	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	3424.5	Semi standard non polar	33892256
Feruloyl C1-glucuronide,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3467.4	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3622.8	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3661.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3592.7	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3611.4	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3649.8	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3614.5	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3614.3	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3663.3	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3622.0	Semi standard non polar	33892256
Feruloyl C1-glucuronide,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3668.5	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3812.6	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3868.9	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3847.5	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3866.6	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3798.2	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3843.6	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3867.8	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3820.1	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	3867.8	Semi standard non polar	33892256
Feruloyl C1-glucuronide,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3858.9	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4035.0	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O[Si](C)(C)C(C)(C)C	4023.1	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4057.4	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4031.6	Semi standard non polar	33892256
Feruloyl C1-glucuronide,4TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4037.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Feruloyl C1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdl-9322000000-9d00e69e7f4fe3517b63	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Feruloyl C1-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0006-3411149000-f3db354c66e885197fd8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Feruloyl C1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Feruloyl C1-glucuronide 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 - Feruloyl C1-glucuronide 10V, Positive-QTOF	splash10-004j-0903000000-ba3290fa54e2baa78e20	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 20V, Positive-QTOF	splash10-004j-0900000000-6d2167c4bd0d5947cf34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 40V, Positive-QTOF	splash10-009j-3900000000-b3adb0af4bf2986e712d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 10V, Negative-QTOF	splash10-004i-0902000000-8e8942f52d1672565206	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 20V, Negative-QTOF	splash10-004l-1901000000-4b997537c603d3ea604d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 40V, Negative-QTOF	splash10-002f-5900000000-ed8e8e370e0af17136ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 10V, Negative-QTOF	splash10-00kf-0914000000-170fa1f9268c3d890799	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 20V, Negative-QTOF	splash10-057j-1901000000-db28008a81cd9ba1c9eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 40V, Negative-QTOF	splash10-05oa-3902000000-571b648f30fd288caf0c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 10V, Positive-QTOF	splash10-0fb9-0907000000-25419a67b70fddd48c49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 20V, Positive-QTOF	splash10-0002-0910000000-299caea25535f39b6869	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Feruloyl C1-glucuronide 40V, Positive-QTOF	splash10-054k-4931000000-dc295588ebbdc84d27b5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

943

FooDB ID

FDB029901

KNApSAcK ID

Not Available

Chemspider ID

30777627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102331585

PDB ID

Not Available

ChEBI ID

168179

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Feruloyl C1-glucuronide (HMDB0041734)

MOL for HMDB0041734 (Feruloyl C1-glucuronide)

3D MOL for HMDB0041734 (Feruloyl C1-glucuronide)

3D SDF for HMDB0041734 (Feruloyl C1-glucuronide)

3D-SDF for HMDB0041734 (Feruloyl C1-glucuronide)

PDB for HMDB0041734 (Feruloyl C1-glucuronide)

3D PDB for HMDB0041734 (Feruloyl C1-glucuronide)

SMILES for HMDB0041734 (Feruloyl C1-glucuronide)

INCHI for HMDB0041734 (Feruloyl C1-glucuronide)

Structure for HMDB0041734 (Feruloyl C1-glucuronide)

3D Structure for HMDB0041734 (Feruloyl C1-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra