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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:40:18 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041749

Secondary Accession Numbers

HMDB41749

Metabolite Identification

Common Name

Isoferuloyl C1-glucuronide

Description

Isoferuloyl C1-glucuronide belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Based on a literature review very few articles have been published on Isoferuloyl 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
    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
   -0.2579   -2.2982    0.0000 C   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
 19 10  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  1  0  0  0  0
M  END

HMDB0041749
     RDKit          3D
Isoferuloyl C1-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.1859   -0.4367    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -0.8190   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -0.6107    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.0013    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.1954    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.2150    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.0426    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    0.5208    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.6431    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    1.1771    2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.1695    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2846   -0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2523   -0.9191   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.7757    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3656   -1.8882   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -2.7694   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235   -2.0188    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5613    0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2217    1.3727    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.2979   -1.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1823    1.0290   -2.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    1.1406   -1.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513    2.3192   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.8303   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -1.0246   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -1.6426   -2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9417   -0.9525    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    0.6656    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -0.7877    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.3290    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.6825    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -0.4000   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.8932    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.7937    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.8719    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450   -1.6237    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    0.3610   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.7421    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    2.3974   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    0.1490   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.5433   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    2.4648   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.1606   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -1.9778   -2.8412 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 12 34  1  1
 14 35  1  1
 17 36  1  0
 18 37  1  6
 19 38  1  0
 20 39  1  1
 21 40  1  0
 22 41  1  6
 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
    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
   -0.2579   -2.2982    0.0000 C   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
 19 10  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041749

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(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>
RBJXXYNRHTWXDN-MBAOVNHDSA-N

> <FORMULA>
C16H18O10

> <MOLECULAR_WEIGHT>
370.3081

> <EXACT_MASS>
370.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30729833764002

> <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-(3-hydroxy-4-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>
9.821156396104467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1707263413310303

> <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>
5.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041749
     RDKit          3D
Isoferuloyl C1-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.1859   -0.4367    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -0.8190   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -0.6107    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.0013    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.1954    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.2150    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.0426    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    0.5208    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.6431    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    1.1771    2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.1695    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2846   -0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2523   -0.9191   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.7757    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3656   -1.8882   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -2.7694   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235   -2.0188    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5613    0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2217    1.3727    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.2979   -1.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1823    1.0290   -2.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    1.1406   -1.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513    2.3192   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.8303   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -1.0246   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -1.6426   -2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9417   -0.9525    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    0.6656    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -0.7877    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.3290    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.6825    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -0.4000   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.8932    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.7937    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.8719    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450   -1.6237    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    0.3610   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.7421    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    2.3974   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    0.1490   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.5433   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    2.4648   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.1606   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -1.9778   -2.8412 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 12 34  1  1
 14 35  1  1
 17 36  1  0
 18 37  1  6
 19 38  1  0
 20 39  1  1
 21 40  1  0
 22 41  1  6
 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  O   UNK     0       2.186   8.030   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.186   9.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.852  10.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.481   9.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.481   8.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.852   7.260   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.815   7.260   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.815  10.340   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.852  11.880   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.520  10.340   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.520  11.880   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.853   9.570   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.481  -4.290   0.000  0.00  0.00           C+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   19                                                       
CONECT   11    9                                                            
CONECT   12    4   26                                                       
CONECT   13    3                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   10   14   18                                                  
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   16                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041749
HETATM    1  C1  UNL     1       8.186  -0.437   0.922  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.258  -0.819  -0.047  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.890  -0.611   0.061  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.308   0.001   1.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.923   0.195   1.225  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.090  -0.215   0.222  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.651  -0.043   0.243  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.968   0.521   1.211  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.482   0.643   1.130  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.167   1.177   2.039  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.200   0.169   0.027  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.588   0.285  -0.055  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.252  -0.919  -0.148  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.530  -0.776   0.305  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.366  -1.888  -0.183  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.852  -2.769  -0.902  1.00  0.00           O  
HETATM   17  O6  UNL     1      -6.724  -2.019   0.114  1.00  0.00           O  
HETATM   18  C12 UNL     1      -5.150   0.561   0.020  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.222   1.373   1.164  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.529   1.298  -1.114  1.00  0.00           C  
HETATM   21  O8  UNL     1      -5.182   1.029  -2.340  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.045   1.141  -1.220  1.00  0.00           C  
HETATM   23  O9  UNL     1      -2.351   2.319  -1.336  1.00  0.00           O  
HETATM   24  C15 UNL     1       3.677  -0.830  -0.871  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.051  -1.025  -0.950  1.00  0.00           C  
HETATM   26  O10 UNL     1       5.614  -1.643  -2.054  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.942  -0.953   1.876  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.178   0.666   1.013  1.00  0.00           H  
HETATM   29  H3  UNL     1       9.195  -0.788   0.557  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.943   0.329   1.943  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.485   0.682   2.097  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.051  -0.400  -0.603  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.480   0.893   2.067  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.976   0.794   0.871  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.496  -0.872   1.430  1.00  0.00           H  
HETATM   36  H10 UNL     1      -7.045  -1.624   1.004  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.223   0.361  -0.257  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.148   0.742   1.945  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.723   2.397  -0.940  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.948   0.149  -2.698  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.831   0.543  -2.153  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.964   2.465  -2.251  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.025  -1.161  -1.675  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.079  -1.978  -2.841  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    6   31
CONECT    6    7   24
CONECT    7    8    8   32
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   22   34
CONECT   13   14
CONECT   14   15   18   35
CONECT   15   16   16   17
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   22   39
CONECT   21   40
CONECT   22   23   41
CONECT   23   42
CONECT   24   25   25   43
CONECT   25   26
CONECT   26   44
END

HMDB0041749
     RDKit          3D
Isoferuloyl C1-glucuronide
 44 45  0  0  0  0  0  0  0  0999 V2000
    8.1859   -0.4367    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580   -0.8190   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905   -0.6107    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.0013    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    0.1954    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -0.2150    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -0.0426    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677    0.5208    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816    0.6431    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    1.1771    2.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    0.1695    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2846   -0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2523   -0.9191   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.7757    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3656   -1.8882   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -2.7694   -0.9019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7235   -2.0188    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1498    0.5613    0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2217    1.3727    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293    1.2979   -1.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1823    1.0290   -2.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452    1.1406   -1.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513    2.3192   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.8303   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511   -1.0246   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141   -1.6426   -2.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9417   -0.9525    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781    0.6656    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -0.7877    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.3290    1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.6825    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -0.4000   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.8932    2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    0.7937    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4964   -0.8719    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450   -1.6237    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2230    0.3610   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.7421    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230    2.3974   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    0.1490   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308    0.5433   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    2.4648   -2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.1606   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -1.9778   -2.8412 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 12 34  1  1
 14 35  1  1
 17 36  1  0
 18 37  1  6
 19 38  1  0
 20 39  1  1
 21 40  1  0
 22 41  1  6
 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-(3-hydroxy-4-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-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(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

RBJXXYNRHTWXDN-MBAOVNHDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Methoxyphenol
Phenoxy compound
Phenol ether
Anisole
Styrene
Methoxybenzene
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Hydroxy acid
Monosaccharide
Oxane
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041749)
Urine (HMDB: HMDB0041749)

Organ

Liver (HMDB: HMDB0041749)
Kidney (HMDB: HMDB0041749)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041749)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041749)

Cellular substructure

Extracellular (HMDB: HMDB0041749)
Cytoplasm (HMDB: HMDB0041749)

Source

Endogenous

Endogenous (HMDB: HMDB0041749)

Plant

Plant (HMDB: HMDB0041749)

Exogenous

Food

Food (HMDB: HMDB0041749)

Not Available

Nutrient (HMDB: HMDB0041749)

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	5.04 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	34.31 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]+	181.257	30932474
DeepCCS	[M-H]-	178.893	30932474
DeepCCS	[M-2H]-	212.135	30932474
DeepCCS	[M+Na]+	187.17	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	181.4	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoferuloyl C1-glucuronide	COC1=CC=C(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1O	5358.3	Standard polar	33892256
Isoferuloyl C1-glucuronide	COC1=CC=C(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1O	3171.2	Standard non polar	33892256
Isoferuloyl C1-glucuronide	COC1=CC=C(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1O	3358.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoferuloyl C1-glucuronide,1TMS,isomer #1	COC1=CC=C(/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)C=C1O	3131.8	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TMS,isomer #2	COC1=CC=C(/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)C=C1O	3131.9	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TMS,isomer #3	COC1=CC=C(/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=C1O	3147.2	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TMS,isomer #4	COC1=CC=C(/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)C=C1O	3130.6	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3180.6	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #1	COC1=CC=C(/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)C=C1O	3076.3	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #10	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3137.7	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #2	COC1=CC=C(/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)C=C1O	3082.0	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #3	COC1=CC=C(/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)C=C1O	3099.0	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #4	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3143.4	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #5	COC1=CC=C(/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)C=C1O	3073.4	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #6	COC1=CC=C(/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)C=C1O	3099.4	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #7	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3143.8	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #8	COC1=CC=C(/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)C=C1O	3072.5	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TMS,isomer #9	COC1=CC=C(/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=C1O[Si](C)(C)C	3159.4	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #1	COC1=CC=C(/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)C=C1O	3078.7	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #10	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3114.4	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #2	COC1=CC=C(/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)C=C1O	3093.7	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #3	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3113.2	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #4	COC1=CC=C(/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)C=C1O	3063.8	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #5	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3108.6	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #6	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3123.1	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #7	COC1=CC=C(/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)C=C1O	3076.3	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #8	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3111.9	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TMS,isomer #9	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3117.9	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TMS,isomer #1	COC1=CC=C(/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)C=C1O	3138.1	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TMS,isomer #2	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3141.7	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TMS,isomer #3	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3165.8	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TMS,isomer #4	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3129.3	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TMS,isomer #5	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3143.9	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,5TMS,isomer #1	COC1=CC=C(/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)C=C1O[Si](C)(C)C	3195.2	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TBDMS,isomer #1	COC1=CC=C(/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)C=C1O	3397.5	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TBDMS,isomer #2	COC1=CC=C(/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)C=C1O	3409.5	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TBDMS,isomer #3	COC1=CC=C(/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)C=C1O	3419.5	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TBDMS,isomer #4	COC1=CC=C(/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)C=C1O	3410.0	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,1TBDMS,isomer #5	COC1=CC=C(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3455.5	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #1	COC1=CC=C(/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)C=C1O	3604.5	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #10	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3648.6	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #2	COC1=CC=C(/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)C=C1O	3583.4	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #3	COC1=CC=C(/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)C=C1O	3602.8	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #4	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3636.2	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #5	COC1=CC=C(/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)C=C1O	3601.1	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #6	COC1=CC=C(/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)C=C1O	3607.7	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #7	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3653.4	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #8	COC1=CC=C(/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)C=C1O	3605.6	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,2TBDMS,isomer #9	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3654.3	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #1	COC1=CC=C(/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)C=C1O	3807.1	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #10	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3861.9	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #2	COC1=CC=C(/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)C=C1O	3845.6	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #3	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3858.6	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #4	COC1=CC=C(/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)C=C1O	3799.2	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #5	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3840.3	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #6	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3864.2	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #7	COC1=CC=C(/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)C=C1O	3817.5	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #8	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3860.3	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,3TBDMS,isomer #9	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	3854.8	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TBDMS,isomer #1	COC1=CC=C(/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)C=C1O	4028.0	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TBDMS,isomer #2	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	4022.2	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TBDMS,isomer #3	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	4055.3	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TBDMS,isomer #4	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	4032.0	Semi standard non polar	33892256
Isoferuloyl C1-glucuronide,4TBDMS,isomer #5	COC1=CC=C(/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)C=C1O[Si](C)(C)C(C)(C)C	4037.9	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 - Isoferuloyl C1-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdl-9322000000-b0a9270ab4c814128982	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoferuloyl C1-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-0006-3411159000-4d7051fb8e4b4fb31cbf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoferuloyl 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 - Isoferuloyl C1-glucuronide 10V, Positive-QTOF	splash10-004j-0903000000-9974eedc53e700932ba7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Positive-QTOF	splash10-004j-0900000000-0cbb38edfae576277fdb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Positive-QTOF	splash10-0092-3900000000-e918b8a00baca6f1e3db	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 10V, Negative-QTOF	splash10-004i-0902000000-5195203394186a6618ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Negative-QTOF	splash10-004l-1901000000-281076d46ef193b5b19b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Negative-QTOF	splash10-002f-4900000000-a7825bf593e11a0ff169	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 10V, Positive-QTOF	splash10-0fmi-0509000000-7707d52d47ee680a5d97	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Positive-QTOF	splash10-0002-0910000000-d476a3640ebbd0866ba4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Positive-QTOF	splash10-00kb-1920000000-1727753d3b71efc38e5f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 10V, Negative-QTOF	splash10-014l-0906000000-0ab64ce340254ea981ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 20V, Negative-QTOF	splash10-0032-2901000000-45a2800198650bd80fe6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoferuloyl C1-glucuronide 40V, Negative-QTOF	splash10-05o1-2900000000-2bd0211aff590a164f7f	2021-09-25	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

Not Available

FooDB ID

FDB029919

KNApSAcK ID

Not Available

Chemspider ID

30777635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753197

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

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 Isoferuloyl C1-glucuronide (HMDB0041749)

MOL for HMDB0041749 (Isoferuloyl C1-glucuronide)

3D MOL for HMDB0041749 (Isoferuloyl C1-glucuronide)

3D SDF for HMDB0041749 (Isoferuloyl C1-glucuronide)

3D-SDF for HMDB0041749 (Isoferuloyl C1-glucuronide)

PDB for HMDB0041749 (Isoferuloyl C1-glucuronide)

3D PDB for HMDB0041749 (Isoferuloyl C1-glucuronide)

SMILES for HMDB0041749 (Isoferuloyl C1-glucuronide)

INCHI for HMDB0041749 (Isoferuloyl C1-glucuronide)

Structure for HMDB0041749 (Isoferuloyl C1-glucuronide)

3D Structure for HMDB0041749 (Isoferuloyl C1-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra