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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:50 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039758

Secondary Accession Numbers

HMDB39758

Metabolite Identification

Common Name

Tricin arabinoside

Description

Tricin arabinoside belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Tricin arabinoside has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make tricin arabinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tricin arabinoside.

Structure

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

  Mrv0541 05061311232D          

 33 36  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 16  1  0  0  0  0
 30  2  1  0  0  0  0
 30 17  1  0  0  0  0
 31  8  1  0  0  0  0
 31 22  1  0  0  0  0
 32 10  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
M  END

HMDB0039758
     RDKit          3D
Tricin arabinoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.6243    2.4793    3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    1.5896    3.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    0.4586    2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.2142    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.9037    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.1692    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -2.2372   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -2.4874   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -3.4656   -1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -1.6020   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -1.7622   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.7795   -2.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -0.7924   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.2693   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.2155   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    1.2658   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.5225   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5731   -2.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    2.3183   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    1.7413   -3.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    1.4043   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    1.8845   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    1.3364   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    2.4043    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    0.3757   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.5430   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.3590    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -1.7116    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -1.4636    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -2.2930    2.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535   -3.4469    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -0.3547    2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.1220    3.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    1.9711    4.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    2.9469    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    3.2822    4.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    0.8891    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -2.9440   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -3.5192   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.9397   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    0.4494   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.9225   -3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    3.6174   -3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396    3.3027   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    0.8614   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471    0.3796   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    1.1831   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.3673    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    3.1888   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.2054    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -2.5830    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2349   -3.4338    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -4.3743    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863   -3.6066    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7146   -0.7260    3.7963 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 32  3  1  0
 27  6  1  0
 26 10  1  0
 23 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
 33 55  1  0
M  END

  Mrv0541 05061311232D          

 33 36  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15  6  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29  1  1  0  0  0  0
 29 16  1  0  0  0  0
 30  2  1  0  0  0  0
 30 17  1  0  0  0  0
 31  8  1  0  0  0  0
 31 22  1  0  0  0  0
 32 10  1  0  0  0  0
 32 22  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039758

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3

> <INCHI_KEY>
MJMGQZTXKNKYCG-UHFFFAOYSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.4035

> <EXACT_MASS>
462.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
45.59123939101787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7536134510000007

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.875740317122586

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.265731394620712

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985037685867

> <JCHEM_POLAR_SURFACE_AREA>
164.36999999999998

> <JCHEM_REFRACTIVITY>
112.02219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039758
     RDKit          3D
Tricin arabinoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.6243    2.4793    3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    1.5896    3.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    0.4586    2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.2142    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.9037    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.1692    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -2.2372   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -2.4874   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -3.4656   -1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -1.6020   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -1.7622   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.7795   -2.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -0.7924   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.2693   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.2155   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    1.2658   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.5225   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5731   -2.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    2.3183   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    1.7413   -3.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    1.4043   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    1.8845   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    1.3364   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    2.4043    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    0.3757   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.5430   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.3590    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -1.7116    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -1.4636    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -2.2930    2.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535   -3.4469    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -0.3547    2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.1220    3.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    1.9711    4.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    2.9469    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    3.2822    4.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    0.8891    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -2.9440   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -3.5192   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.9397   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    0.4494   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.9225   -3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    3.6174   -3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396    3.3027   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    0.8614   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471    0.3796   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    1.1831   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.3673    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    3.1888   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.2054    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -2.5830    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2349   -3.4338    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -4.3743    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863   -3.6066    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7146   -0.7260    3.7963 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 32  3  1  0
 27  6  1  0
 26 10  1  0
 23 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
 33 55  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      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3    9   16                                                       
CONECT    4    9   17                                                       
CONECT    5   10   11                                                       
CONECT    6   10   15                                                       
CONECT    7   12   14                                                       
CONECT    8   13   31                                                       
CONECT    9    3    4   14                                                  
CONECT   10    5    6   32                                                  
CONECT   11    5   18   23                                                  
CONECT   12    7   18   24                                                  
CONECT   13    8   19   25                                                  
CONECT   14    7    9   33                                                  
CONECT   15    6   18   33                                                  
CONECT   16    3   20   29                                                  
CONECT   17    4   20   30                                                  
CONECT   18   11   12   15                                                  
CONECT   19   13   21   26                                                  
CONECT   20   16   17   27                                                  
CONECT   21   19   22   28                                                  
CONECT   22   21   31   32                                                  
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29    1   16                                                       
CONECT   30    2   17                                                       
CONECT   31    8   22                                                       
CONECT   32   10   22                                                       
CONECT   33   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0039758
HETATM    1  C1  UNL     1      -3.624   2.479   3.811  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.729   1.590   3.794  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.735   0.459   2.958  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.646   0.214   2.149  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.648  -0.904   1.321  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.480  -1.169   0.454  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.399  -2.237  -0.400  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.298  -2.487  -1.217  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.260  -3.466  -1.978  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.243  -1.602  -1.149  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.895  -1.762  -1.919  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.080  -2.780  -2.795  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.917  -0.792  -1.768  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.835   0.269  -0.918  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.827   1.215  -0.768  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.047   1.266  -1.432  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.067   2.522  -2.093  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.095   2.573  -2.999  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.448   2.318  -2.423  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.222   1.741  -3.457  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.480   1.404  -1.244  1.00  0.00           C  
HETATM   22  O7  UNL     1       7.486   1.885  -0.374  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.214   1.336  -0.456  1.00  0.00           C  
HETATM   24  O8  UNL     1       4.995   2.404   0.382  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.658   0.376  -0.167  1.00  0.00           C  
HETATM   26  C18 UNL     1      -0.372  -0.543  -0.274  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.455  -0.359   0.482  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.752  -1.712   1.358  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.837  -1.464   2.166  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.928  -2.293   2.179  1.00  0.00           O  
HETATM   31  C21 UNL     1      -7.153  -3.447   1.452  1.00  0.00           C  
HETATM   32  C22 UNL     1      -5.828  -0.355   2.984  1.00  0.00           C  
HETATM   33  O11 UNL     1      -6.930  -0.122   3.793  1.00  0.00           O  
HETATM   34  H1  UNL     1      -2.706   1.971   4.171  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.449   2.947   2.834  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.844   3.282   4.526  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.777   0.889   2.149  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.234  -2.944  -0.459  1.00  0.00           H  
HETATM   39  H6  UNL     1       0.527  -3.519  -3.040  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.791  -0.940  -2.378  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.143   0.449  -2.136  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.853   1.922  -3.864  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.075   3.617  -3.428  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.940   3.303  -2.223  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.605   0.861  -3.156  1.00  0.00           H  
HETATM   46  H13 UNL     1       6.747   0.380  -1.583  1.00  0.00           H  
HETATM   47  H14 UNL     1       8.166   1.183  -0.204  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.206   0.367   0.097  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.751   3.189  -0.167  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.557   1.205   0.518  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.774  -2.583   0.725  1.00  0.00           H  
HETATM   52  H19 UNL     1      -8.235  -3.434   1.126  1.00  0.00           H  
HETATM   53  H20 UNL     1      -7.092  -4.374   2.091  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.486  -3.607   0.585  1.00  0.00           H  
HETATM   55  H22 UNL     1      -7.715  -0.726   3.796  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   37
CONECT    5    6   28   28
CONECT    6    7    7   27
CONECT    7    8   38
CONECT    8    9    9   10
CONECT   10   11   11   26
CONECT   11   12   13
CONECT   12   39
CONECT   13   14   14   40
CONECT   14   15   25
CONECT   15   16
CONECT   16   17   23   41
CONECT   17   18
CONECT   18   19   42   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   49
CONECT   25   26   26   50
CONECT   26   27
CONECT   28   29   51
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   52   53   54
CONECT   32   33
CONECT   33   55
END

HMDB0039758
     RDKit          3D
Tricin arabinoside
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.6243    2.4793    3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7290    1.5896    3.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    0.4586    2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.2142    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -0.9037    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.1692    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -2.2372   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -2.4874   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -3.4656   -1.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434   -1.6020   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -1.7622   -1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -2.7795   -2.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -0.7924   -1.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.2693   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.2155   -0.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    1.2658   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.5225   -2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    2.5731   -2.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    2.3183   -2.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    1.7413   -3.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    1.4043   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862    1.8845   -0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140    1.3364   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    2.4043    0.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    0.3757   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.5430   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.3590    0.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -1.7116    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -1.4636    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -2.2930    2.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535   -3.4469    1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -0.3547    2.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9299   -0.1220    3.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    1.9711    4.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486    2.9469    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    3.2822    4.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    0.8891    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -2.9440   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -3.5192   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907   -0.9397   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    0.4494   -2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    1.9225   -3.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754    3.6174   -3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396    3.3027   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    0.8614   -3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471    0.3796   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    1.1831   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.3673    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    3.1888   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574    1.2054    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -2.5830    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2349   -3.4338    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0923   -4.3743    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4863   -3.6066    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7146   -0.7260    3.7963 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  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 14 25  1  0
 25 26  2  0
 26 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  2  0
 32 33  1  0
 32  3  1  0
 27  6  1  0
 26 10  1  0
 23 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  7 38  1  0
 12 39  1  0
 13 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 28 51  1  0
 31 52  1  0
 31 53  1  0
 31 54  1  0
 33 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(alpha-L-Arabinopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one	HMDB
Setaricin	HMDB

Chemical Formula

C₂₂H₂₂O₁₁

Average Molecular Weight

462.4035

Monoisotopic Molecular Weight

462.116211546

IUPAC Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one

CAS Registry Number

126394-59-0

SMILES

COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3

InChI Key

MJMGQZTXKNKYCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:67378 )
monomethoxybenzene (CHEBI:67378 )
cinnamamides (CHEBI:67378 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039758)
Cytoplasm (HMDB: HMDB0039758)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039758)

Source

Exogenous

Exogenous (HMDB: HMDB0039758)

Food

Food (HMDB: HMDB0039758)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0039758)
Poaceae (HMDB: HMDB0039758)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039758)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	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	0.42 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.75	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	112.02 m³·mol⁻¹	ChemAxon
Polarizability	45.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.606	31661259
DarkChem	[M-H]-	207.401	31661259
DeepCCS	[M+H]+	200.498	30932474
DeepCCS	[M-H]-	198.102	30932474
DeepCCS	[M-2H]-	231.17	30932474
DeepCCS	[M+Na]+	206.421	30932474
AllCCS	[M+H]+	207.1	32859911
AllCCS	[M+H-H2O]+	204.7	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	205.9	32859911
AllCCS	[M+HCOO]-	206.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricin arabinoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1	5297.0	Standard polar	33892256
Tricin arabinoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1	4139.1	Standard non polar	33892256
Tricin arabinoside	COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OCC(O)C(O)C3O)C=C2O1	4448.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricin arabinoside,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4305.2	Semi standard non polar	33892256
Tricin arabinoside,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4388.9	Semi standard non polar	33892256
Tricin arabinoside,1TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4358.4	Semi standard non polar	33892256
Tricin arabinoside,1TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4359.4	Semi standard non polar	33892256
Tricin arabinoside,1TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4340.5	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4189.0	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4180.9	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4160.5	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4172.4	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4155.8	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4220.0	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4236.2	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4180.1	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4185.6	Semi standard non polar	33892256
Tricin arabinoside,2TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4202.2	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4078.1	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4111.9	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4083.7	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4039.7	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4057.4	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4084.6	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4068.9	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4081.2	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4115.8	Semi standard non polar	33892256
Tricin arabinoside,3TMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	4084.9	Semi standard non polar	33892256
Tricin arabinoside,4TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	3987.1	Semi standard non polar	33892256
Tricin arabinoside,4TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4016.1	Semi standard non polar	33892256
Tricin arabinoside,4TMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	3998.1	Semi standard non polar	33892256
Tricin arabinoside,4TMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	4023.5	Semi standard non polar	33892256
Tricin arabinoside,4TMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O	3993.2	Semi standard non polar	33892256
Tricin arabinoside,5TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C	3949.4	Semi standard non polar	33892256
Tricin arabinoside,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4556.0	Semi standard non polar	33892256
Tricin arabinoside,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O)C(O)C4O)C=C3O2)=CC(OC)=C1O	4625.7	Semi standard non polar	33892256
Tricin arabinoside,1TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4673.7	Semi standard non polar	33892256
Tricin arabinoside,1TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4665.9	Semi standard non polar	33892256
Tricin arabinoside,1TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4650.1	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4695.2	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4743.9	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4693.3	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4700.6	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4678.8	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O	4777.4	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4775.6	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4741.2	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4771.1	Semi standard non polar	33892256
Tricin arabinoside,2TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4770.3	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4837.1	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #10	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4881.6	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4817.6	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #3	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4785.9	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #4	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4813.6	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #5	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4826.6	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #6	COC1=CC(C2=CC(=O)C3=C(O)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4801.9	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #7	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)=CC(OC)=C1O	4872.0	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #8	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4887.3	Semi standard non polar	33892256
Tricin arabinoside,3TBDMS,isomer #9	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1O	4852.2	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 - Tricin arabinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-7204900000-e47ce5fa23cd7d05fbb6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin arabinoside GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3500019000-47a3253ead1ca1eeb2f2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricin arabinoside 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 - Tricin arabinoside 10V, Positive-QTOF	splash10-01q9-0008900000-d8bc4ba80d48883626b8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 20V, Positive-QTOF	splash10-001i-0109000000-141aa81f025a6632a2ed	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 40V, Positive-QTOF	splash10-02u0-1119000000-07394c08ebd76894ffa8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 10V, Negative-QTOF	splash10-03fr-1005900000-2cc97e1454594e9c4384	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 20V, Negative-QTOF	splash10-01t9-1019300000-3ffd998818f6ddbe0b95	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 40V, Negative-QTOF	splash10-03di-3039000000-13100f82c005a79b8381	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 10V, Positive-QTOF	splash10-03di-0000900000-da0899047ad8e98f212f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 20V, Positive-QTOF	splash10-03di-0000900000-da0899047ad8e98f212f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 40V, Positive-QTOF	splash10-01p9-0390600000-2da35861e47b5bf03ba3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 10V, Negative-QTOF	splash10-03di-0000900000-6900c2dc5783c27e1df1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 20V, Negative-QTOF	splash10-03di-0000900000-2ed6500d2468457c8076	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricin arabinoside 40V, Negative-QTOF	splash10-014i-0090200000-f473b17e0b71c109bca7	2021-09-24	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

FDB019406

KNApSAcK ID

C00013716

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

14354986

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 Tricin arabinoside (HMDB0039758)

MOL for HMDB0039758 (Tricin arabinoside)

3D MOL for HMDB0039758 (Tricin arabinoside)

3D SDF for HMDB0039758 (Tricin arabinoside)

3D-SDF for HMDB0039758 (Tricin arabinoside)

PDB for HMDB0039758 (Tricin arabinoside)

3D PDB for HMDB0039758 (Tricin arabinoside)

SMILES for HMDB0039758 (Tricin arabinoside)

INCHI for HMDB0039758 (Tricin arabinoside)

Structure for HMDB0039758 (Tricin arabinoside)

3D Structure for HMDB0039758 (Tricin arabinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra