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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:34 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030230

Secondary Accession Numbers

HMDB30230

Metabolite Identification

Common Name

2'-(E)-Feruloyl-3-(arabinosylxylose)

Description

2'-(E)-Feruloyl-3-(arabinosylxylose) belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 2'-(E)-Feruloyl-3-(arabinosylxylose).

Structure

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

  Mrv0541 05061305052D          

 32 34  0  0  0  0            999 V2000
   -4.0164    0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29  8  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
M  END

HMDB0030230
     RDKit          3D
2'-(E)-Feruloyl-3-(arabinosylxylose)
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.6305    2.6313   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757    2.4956   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    1.8347    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2935    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    0.6186    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.0616    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -0.5930    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.1310    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7410    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.0151   -0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.5643   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.5133   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5059   -0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.6864   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    1.3235   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    2.6781   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    0.7069   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    1.1809    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.1907    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    2.4823    2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    0.3965    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.9639    1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.9660   -2.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -2.3342   -2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -3.0239   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -4.4130   -2.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -2.6062   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -3.8755   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    0.5175    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.0664    2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.7295    2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    2.2847    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    3.1959   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    3.2056   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.6514   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.3680   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.1845   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -0.7355    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -2.0480   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.4440   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.4036   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    1.2677   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    3.2250   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -0.3973    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762    1.0859   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.7325    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.4791    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.6918    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -1.2181    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.6652   -3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.7842   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.8265   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -4.8892   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.4405   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -4.0372   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.0108    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    0.9882    3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    2.1757    3.4342 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  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 27 11  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
M  END

  Mrv0541 05061305052D          

 32 34  0  0  0  0            999 V2000
   -4.0164    0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -0.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -0.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  7  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28  1  1  0  0  0  0
 28 12  1  0  0  0  0
 29  8  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 20  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030230

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3/b5-3+

> <INCHI_KEY>
ZXAPYACNVQHJGD-HWKANZROSA-N

> <FORMULA>
C20H26O12

> <MOLECULAR_WEIGHT>
458.4132

> <EXACT_MASS>
458.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35349035677751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-(hydroxymethyl)-2-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.8700508489999992

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.32206793859859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.85220942010073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98116348897861

> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999994

> <JCHEM_REFRACTIVITY>
104.4235

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-(hydroxymethyl)-2-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030230
     RDKit          3D
2'-(E)-Feruloyl-3-(arabinosylxylose)
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.6305    2.6313   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757    2.4956   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    1.8347    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2935    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    0.6186    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.0616    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -0.5930    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.1310    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7410    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.0151   -0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.5643   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.5133   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5059   -0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.6864   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    1.3235   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    2.6781   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    0.7069   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    1.1809    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.1907    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    2.4823    2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    0.3965    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.9639    1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.9660   -2.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -2.3342   -2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -3.0239   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -4.4130   -2.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -2.6062   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -3.8755   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    0.5175    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.0664    2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.7295    2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    2.2847    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    3.1959   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    3.2056   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.6514   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.3680   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.1845   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -0.7355    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -2.0480   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.4440   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.4036   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    1.2677   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    3.2250   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -0.3973    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762    1.0859   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.7325    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.4791    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.6918    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -1.2181    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.6652   -3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.7842   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.8265   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -4.8892   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.4405   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -4.0372   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.0108    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    0.9882    3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    2.1757    3.4342 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  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 27 11  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.497   0.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.599   2.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.814   0.749   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.064   3.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.494  -0.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.423   0.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.712  -2.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.110  -8.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.279   1.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.208   2.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.484  -7.494   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.888   0.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.247  -3.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.970  -1.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.047  -8.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.952  -7.333   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.755  -3.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.673  -9.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.231  -4.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.856  -3.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.673   2.653   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.389  -6.248   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.115  -0.203   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.515  -8.418   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.768 -11.231   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.033  -0.360   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.205 -10.146   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.771  -4.680   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.291  -2.739   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.326  -5.926   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2    4    9                                                       
CONECT    3    5    9                                                       
CONECT    4    2   10                                                       
CONECT    5    3   14                                                       
CONECT    6    9   12                                                       
CONECT    7   13   21                                                       
CONECT    8   11   29                                                       
CONECT    9    2    3    6                                                  
CONECT   10    4   12   22                                                  
CONECT   11    8   17   23                                                  
CONECT   12    6   10   28                                                  
CONECT   13    7   15   30                                                  
CONECT   14    5   24   31                                                  
CONECT   15   13   18   25                                                  
CONECT   16   17   19   26                                                  
CONECT   17   11   16   32                                                  
CONECT   18   15   20   31                                                  
CONECT   19   16   27   29                                                  
CONECT   20   18   30   32                                                  
CONECT   21    7                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   19                                                            
CONECT   28    1   12                                                       
CONECT   29    8   19                                                       
CONECT   30   13   20                                                       
CONECT   31   14   18                                                       
CONECT   32   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0030230
HETATM    1  C1  UNL     1       6.631   2.631  -1.569  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.976   2.496  -0.225  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.168   1.835   0.706  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.979   1.294   0.277  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.114   0.619   1.136  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.865   0.062   0.640  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.980  -0.593   1.362  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.744  -1.131   0.817  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.033  -1.741   1.595  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.370  -1.015  -0.496  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.837  -1.564  -0.930  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.739  -0.513  -1.585  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.923  -0.506  -0.904  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.223   0.686  -0.272  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.492   1.324  -0.768  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.456   2.678  -0.437  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.640   0.707  -0.011  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.622   1.181   1.275  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.397   1.191   1.886  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.920   2.482   2.135  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.336   0.396   1.207  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.476  -0.964   1.467  1.00  0.00           O  
HETATM   23  O9  UNL     1      -1.921  -0.966  -2.873  1.00  0.00           O  
HETATM   24  C15 UNL     1      -1.866  -2.334  -2.889  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.031  -3.024  -2.260  1.00  0.00           C  
HETATM   26  O10 UNL     1      -2.793  -4.413  -2.373  1.00  0.00           O  
HETATM   27  C17 UNL     1      -0.647  -2.606  -2.013  1.00  0.00           C  
HETATM   28  O11 UNL     1      -0.767  -3.876  -1.496  1.00  0.00           O  
HETATM   29  C18 UNL     1       4.509   0.517   2.449  1.00  0.00           C  
HETATM   30  C19 UNL     1       5.717   1.066   2.887  1.00  0.00           C  
HETATM   31  C20 UNL     1       6.558   1.730   2.023  1.00  0.00           C  
HETATM   32  O12 UNL     1       7.767   2.285   2.438  1.00  0.00           O  
HETATM   33  H1  UNL     1       5.677   3.196  -1.629  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.450   3.206  -2.065  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.463   1.651  -2.062  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.657   1.368  -0.760  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.625   0.184  -0.406  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.184  -0.736   2.409  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.344  -2.048  -0.077  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.183   0.444  -1.537  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.398   1.404  -0.469  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.606   1.268  -1.864  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.070   3.225  -1.003  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.608  -0.397   0.016  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.576   1.086  -0.496  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.540   0.733   2.908  1.00  0.00           H  
HETATM   47  H15 UNL     1      -2.922   2.479   2.193  1.00  0.00           H  
HETATM   48  H16 UNL     1      -2.353   0.692   1.676  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.986  -1.218   2.288  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.697  -2.665  -3.930  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.007  -2.784  -2.712  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.018  -2.826  -1.159  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.971  -4.889  -1.540  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.231  -2.441  -2.635  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.202  -4.037  -0.701  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.892   0.011   3.167  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.032   0.988   3.924  1.00  0.00           H  
HETATM   58  H26 UNL     1       8.007   2.176   3.434  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6   29   29
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   27   39
CONECT   12   13   23   40
CONECT   13   14
CONECT   14   15   21   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   44   45
CONECT   18   19
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   48
CONECT   22   49
CONECT   23   24
CONECT   24   25   27   50
CONECT   25   26   51   52
CONECT   26   53
CONECT   27   28   54
CONECT   28   55
CONECT   29   30   56
CONECT   30   31   31   57
CONECT   31   32
CONECT   32   58
END

HMDB0030230
     RDKit          3D
2'-(E)-Feruloyl-3-(arabinosylxylose)
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.6305    2.6313   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757    2.4956   -0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685    1.8347    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2935    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1139    0.6186    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.0616    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -0.5930    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.1310    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.7410    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.0151   -0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366   -1.5643   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -0.5133   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -0.5059   -0.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.6864   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    1.3235   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    2.6781   -0.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    0.7069   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    1.1809    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.1907    1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    2.4823    2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    0.3965    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -0.9639    1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9214   -0.9660   -2.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -2.3342   -2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -3.0239   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -4.4130   -2.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469   -2.6062   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671   -3.8755   -1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    0.5175    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7169    1.0664    2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    1.7295    2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7672    2.2847    2.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    3.1959   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504    3.2056   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628    1.6514   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572    1.3680   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.1845   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -0.7355    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436   -2.0480   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    0.4440   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.4036   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    1.2677   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    3.2250   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080   -0.3973    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762    1.0859   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.7325    2.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    2.4791    2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.6918    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -1.2181    2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.6652   -3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -2.7842   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -2.8265   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -4.8892   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.4405   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -4.0372   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.0108    3.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322    0.9882    3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    2.1757    3.4342 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  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
  5 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 27 11  1  0
 21 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  7 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 32 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(hydroxymethyl)-2-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₀H₂₆O₁₂

Average Molecular Weight

458.4132

Monoisotopic Molecular Weight

458.142426296

IUPAC Name

4-hydroxy-5-(hydroxymethyl)-2-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

4-hydroxy-5-(hydroxymethyl)-2-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=C1

InChI Identifier

InChI=1S/C20H26O12/c1-28-12-6-9(2-4-10(12)22)3-5-14(24)31-18-15(25)13(7-21)30-20(18)32-17-11(23)8-29-19(27)16(17)26/h2-6,11,13,15-23,25-27H,7-8H2,1H3/b5-3+

InChI Key

ZXAPYACNVQHJGD-HWKANZROSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Oxane
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Organoheterocyclic compound
Ether
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030230)
Cytoplasm (HMDB: HMDB0030230)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030230)

Source

Endogenous

Endogenous (HMDB: HMDB0030230)

Plant

Plant (HMDB: HMDB0030230)
Poaceae (HMDB: HMDB0030230)

Exogenous

Food

Food (HMDB: HMDB0030230)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0030230)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.33 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-0.87	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.42 m³·mol⁻¹	ChemAxon
Polarizability	44.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	200.715	30932474
DeepCCS	[M-H]-	198.357	30932474
DeepCCS	[M-2H]-	231.751	30932474
DeepCCS	[M+Na]+	206.98	30932474
AllCCS	[M+H]+	205.8	32859911
AllCCS	[M+H-H2O]+	203.6	32859911
AllCCS	[M+NH4]+	207.8	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	198.8	32859911
AllCCS	[M+Na-2H]-	199.5	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-(E)-Feruloyl-3-(arabinosylxylose)	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=C1	5108.6	Standard polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose)	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=C1	3794.0	Standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose)	COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=C1	3938.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-(E)-Feruloyl-3-(arabinosylxylose),1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3993.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO)C2O)=CC=C1O	3976.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO)C2O)=CC=C1O	3954.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O	3957.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3976.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3962.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3921.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O	3903.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #11	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3895.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #12	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3902.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #13	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3881.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #14	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3887.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #15	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3871.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3920.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3898.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3905.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3910.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO)C2O)=CC=C1O	3905.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O	3883.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3900.3	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3903.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3831.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3788.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #11	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O	3790.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #12	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3801.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #13	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3813.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #14	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3798.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #15	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3804.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #16	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3783.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #17	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3808.3	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #18	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3820.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #19	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3781.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3828.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #20	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3763.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3834.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3832.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3835.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3829.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3841.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3815.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3822.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O)=CC=C1O[Si](C)(C)C	3735.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3711.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #11	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O	3691.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #12	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O	3687.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #13	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3664.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #14	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3661.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #15	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3670.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3748.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3739.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3748.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3742.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3722.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3758.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3758.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),4TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3722.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),5TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3629.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),5TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3613.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),5TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3601.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),5TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3609.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),5TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3613.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),5TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	3539.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),6TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C)COC(O[Si](C)(C)C)C3O[Si](C)(C)C)OC(CO[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3494.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4274.3	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O)OC(CO)C2O)=CC=C1O	4259.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO)C2O)=CC=C1O	4221.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O)=CC=C1O	4237.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4235.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),1TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4248.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4432.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O)=CC=C1O	4398.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #11	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4357.4	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #12	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4402.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #13	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4355.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #14	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4391.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #15	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4352.1	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4413.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4401.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4382.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4419.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO)C2O)=CC=C1O	4404.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O)=CC=C1O	4395.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4391.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4417.3	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4537.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4485.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #11	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O)=CC=C1O	4483.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #12	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4489.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #13	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4508.9	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #14	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4494.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #15	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4496.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #16	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4479.3	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #17	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4485.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #18	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4504.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #19	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4461.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4530.5	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #20	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4455.0	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4529.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2C(OC3C(O[Si](C)(C)C(C)(C)C)COC(O)C3O)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4532.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4534.2	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4511.7	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O[Si](C)(C)C(C)(C)C)C3O)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4533.8	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4506.6	Semi standard non polar	33892256
2'-(E)-Feruloyl-3-(arabinosylxylose),3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2C(OC3C(O)COC(O)C3O[Si](C)(C)C(C)(C)C)OC(CO)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4513.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) GC-MS (Non-derivatized) - 70eV, Positive	splash10-056v-9557800000-18015ebeb5a6ac3636e5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-7540239000-01bf525adef82a49102b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 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 - 2'-(E)-Feruloyl-3-(arabinosylxylose) 10V, Negative-QTOF	splash10-0a5d-0932500000-686921a9d93c7f217c21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 20V, Negative-QTOF	splash10-001m-0910000000-b8feb49691a8bf8186e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 40V, Negative-QTOF	splash10-002f-2900000000-8e58f954660040166dd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 10V, Negative-QTOF	splash10-0a4i-0416900000-377d5f5e221a004f45f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 20V, Negative-QTOF	splash10-0a5c-6914300000-962ca3b1d2b9faa7d7a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 40V, Negative-QTOF	splash10-05al-3901300000-43ba83e6daa6520a18a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 10V, Positive-QTOF	splash10-0f8c-0920300000-9ea1075bd6486b772acf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 20V, Positive-QTOF	splash10-0f89-0910000000-2f18dd7610e5da6f259b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 40V, Positive-QTOF	splash10-0f89-4900000000-a02591e7f00da32e33de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 10V, Positive-QTOF	splash10-0a4l-0201900000-e641fe6992c49fbc2c0c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 20V, Positive-QTOF	splash10-002b-0953300000-e19dec181dcda7fe857d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-(E)-Feruloyl-3-(arabinosylxylose) 40V, Positive-QTOF	splash10-0002-1901000000-5b3d9b0171824f5b8163	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002049

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750981

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

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

Showing metabocard for 2'-(E)-Feruloyl-3-(arabinosylxylose) (HMDB0030230)

MOL for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

3D MOL for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

3D SDF for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

3D-SDF for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

PDB for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

3D PDB for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

SMILES for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

INCHI for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

Structure for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

3D Structure for HMDB0030230 (2'-(E)-Feruloyl-3-(arabinosylxylose))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra