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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:49:25 UTC

Update Date

2021-09-23 18:49:26 UTC

HMDB ID

HMDB0302573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Catechin 7-xyloside

Description

Catechin 7-xyloside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Catechin 7-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Catechin 7-xyloside can be found in common hazelnut, which makes catechin 7-xyloside a potential biomarker for the consumption of this food product.

Structure

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

Structure #1
  Mrv0541 02241212292D          

 30 33  0  0  0  0            999 V2000
   -2.5929    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    1.6537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4495    0.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2650    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    3.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    2.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    2.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0843    1.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2593    1.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8468    2.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 18  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
M  END

HMDB0302573
     RDKit          3D
Catechin 7-xyloside
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.0926    2.7681   -1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    1.8398   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.4973   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.3947   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -0.0028    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.9594    1.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8588   -0.4503    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -0.8383    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.1649    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.5300   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.2276   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    0.0764   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9918    1.2321   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    2.0311   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196    2.1652    0.4444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6443    3.0966    0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    0.7896    1.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0123    0.6225    2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -0.3128    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526   -0.6884   -0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -1.5929   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -2.2682   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -3.3426   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.9043   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -2.6791   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -2.3777    0.9202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8305   -3.2198    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.3511    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    2.2720    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    3.6375    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    3.7432   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.1621   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -1.4325   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.9240    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6742    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.7733   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489    1.5687   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    3.0291   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    2.5762    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    4.0190    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705    0.7808    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.4683    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689   -1.1993    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696   -1.2907   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.8869   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -3.9062   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -3.7598   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -2.6077   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.6759    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -4.1412    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.7504    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    3.9448    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 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
 17 19  1  0
 19 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
 29  2  1  0
 26  6  1  0
 24  8  1  0
 19 12  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  1
  9 35  1  0
 12 36  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  6
 16 40  1  0
 17 41  1  1
 18 42  1  0
 19 43  1  1
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  0
 30 52  1  0
M  END

Structure #1
  Mrv0541 02241212292D          

 30 33  0  0  0  0            999 V2000
   -2.5929    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    1.6537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4495    0.8287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2650    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    3.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939    2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    3.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    2.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0843    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    2.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0843    1.3517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2593    1.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8468    2.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3218    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4968    0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 18  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302573

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1CO[C@@H](OC2=CC3=C(C[C@H](O)[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
UQKKDJWFQBNZBJ-MLYGIHNMSA-N

> <FORMULA>
C20H22O10

> <MOLECULAR_WEIGHT>
422.3827

> <EXACT_MASS>
422.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11590728480705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.1573738639999997

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.704018454785794

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.0411368106256

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2921294530506104

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
100.18159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-catechin 7-O-β-D-xyloside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302573
     RDKit          3D
Catechin 7-xyloside
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.0926    2.7681   -1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    1.8398   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.4973   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.3947   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -0.0028    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.9594    1.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8588   -0.4503    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -0.8383    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.1649    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.5300   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.2276   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    0.0764   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9918    1.2321   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    2.0311   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196    2.1652    0.4444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6443    3.0966    0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    0.7896    1.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0123    0.6225    2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -0.3128    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526   -0.6884   -0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -1.5929   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -2.2682   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -3.3426   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.9043   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -2.6791   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -2.3777    0.9202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8305   -3.2198    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.3511    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    2.2720    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    3.6375    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    3.7432   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.1621   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -1.4325   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.9240    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6742    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.7733   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489    1.5687   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    3.0291   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    2.5762    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    4.0190    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705    0.7808    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.4683    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689   -1.1993    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696   -1.2907   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.8869   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -3.9062   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -3.7598   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -2.6077   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.6759    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -4.1412    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.7504    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    3.9448    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 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
 17 19  1  0
 19 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
 29  2  1  0
 26  6  1  0
 24  8  1  0
 19 12  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  1
  9 35  1  0
 12 36  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  6
 16 40  1  0
 17 41  1  1
 18 42  1  0
 19 43  1  1
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.840   0.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.174   1.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.174   3.087   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.840   3.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.506   3.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.506   1.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.173   0.777   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.173   3.857   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.839   3.087   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.839   1.547   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.495   3.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.828   3.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.495   5.397   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.828   6.167   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.162   5.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.162   3.857   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.840  -0.763   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.495   0.777   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.496   6.167   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.496   3.087   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.817   5.191   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -11.357   5.191   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.127   3.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.357   2.523   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.817   2.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.047   3.857   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.507   3.857   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.047   1.190   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.667   3.857   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -12.127   1.189   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    7    9   18                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11   16                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   12   15   20                                                  
CONECT   17    1                                                            
CONECT   18   10                                                            
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    3   26                                                       
CONECT   28   25                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0302573
HETATM    1  O1  UNL     1       6.093   2.768  -1.779  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.372   1.840  -1.003  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.467   0.497  -1.252  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.754  -0.395  -0.482  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.934  -0.003   0.545  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.178  -0.959   1.364  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.859  -0.450   1.458  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.847  -0.838   0.592  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.345  -0.165   0.563  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.374  -0.530  -0.291  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.518   0.228  -0.222  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.688   0.076  -0.962  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.992   1.232  -1.647  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.943   2.031  -1.057  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.720   2.165   0.444  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.644   3.097   0.936  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.931   0.790   1.041  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.012   0.623   2.097  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.788  -0.313   0.034  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.953  -0.688  -0.582  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.164  -1.593  -1.113  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.037  -2.268  -1.081  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.194  -3.343  -1.940  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.068  -1.904  -0.226  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.333  -2.679  -0.247  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.219  -2.378   0.920  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.831  -3.220   1.992  1.00  0.00           O  
HETATM   28  C19 UNL     1       3.852   1.351   0.778  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.559   2.272   0.018  1.00  0.00           C  
HETATM   30  O10 UNL     1       4.489   3.638   0.238  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.002   3.743  -1.572  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.101   0.162  -2.049  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.878  -1.433  -0.739  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.588  -0.924   2.410  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.456   0.674   1.240  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.652  -0.773  -1.687  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.949   1.569  -1.182  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.941   3.029  -1.542  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.711   2.576   0.661  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.263   4.019   0.933  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.971   0.781   1.437  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.029   1.468   2.627  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.369  -1.199   0.582  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.470  -1.291  -0.018  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.964  -1.887  -1.787  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.023  -3.906  -2.003  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.029  -3.760  -0.164  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.844  -2.608  -1.230  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.254  -2.676   0.693  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.930  -4.141   1.689  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.231   1.750   1.566  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.883   3.945   0.999  1.00  0.00           H  
CONECT    1    2   31
CONECT    2    3    3   29
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   28
CONECT    6    7   26   34
CONECT    7    8
CONECT    8    9    9   24
CONECT    9   10   35
CONECT   10   11   21   21
CONECT   11   12
CONECT   12   13   19   36
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16   17   39
CONECT   16   40
CONECT   17   18   19   41
CONECT   18   42
CONECT   19   20   43
CONECT   20   44
CONECT   21   22   45
CONECT   22   23   24   24
CONECT   23   46
CONECT   24   25
CONECT   25   26   47   48
CONECT   26   27   49
CONECT   27   50
CONECT   28   29   29   51
CONECT   29   30
CONECT   30   52
END

HMDB0302573
     RDKit          3D
Catechin 7-xyloside
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.0926    2.7681   -1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    1.8398   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    0.4973   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -0.3947   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339   -0.0028    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.9594    1.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8588   -0.4503    1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466   -0.8383    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3449   -0.1649    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.5300   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.2276   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    0.0764   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9918    1.2321   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    2.0311   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7196    2.1652    0.4444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6443    3.0966    0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    0.7896    1.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0123    0.6225    2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -0.3128    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9526   -0.6884   -0.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -1.5929   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369   -2.2682   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -3.3426   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.9043   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -2.6791   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -2.3777    0.9202 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8305   -3.2198    1.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.3511    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    2.2720    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894    3.6375    0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016    3.7432   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    0.1621   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -1.4325   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -0.9240    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.6742    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -0.7733   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489    1.5687   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414    3.0291   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    2.5762    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    4.0190    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705    0.7808    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.4683    2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689   -1.1993    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4696   -1.2907   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -1.8869   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -3.9062   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -3.7598   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -2.6077   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -2.6759    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -4.1412    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.7504    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    3.9448    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 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
 17 19  1  0
 19 20  1  0
 10 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  2  0
 29 30  1  0
 29  2  1  0
 26  6  1  0
 24  8  1  0
 19 12  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  1
  9 35  1  0
 12 36  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  6
 16 40  1  0
 17 41  1  1
 18 42  1  0
 19 43  1  1
 20 44  1  0
 21 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Catechin 7-O-beta-D-xyloside	ChEBI
Catechin 7-O-b-D-xyloside	Generator
Catechin 7-O-β-D-xyloside	Generator
(+)-Catechin 7-O-b-D-xyloside	Generator
(+)-Catechin 7-O-β-D-xyloside	Generator

Chemical Formula

C₂₀H₂₂O₁₀

Average Molecular Weight

422.3827

Monoisotopic Molecular Weight

422.121296924

IUPAC Name

(2S,3R,4S,5R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-3,4,5-triol

Traditional Name

(+)-catechin 7-O-β-D-xyloside

CAS Registry Number

Not Available

SMILES

O[C@@H]1CO[C@@H](OC2=CC3=C(C[C@H](O)[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1

InChI Key

UQKKDJWFQBNZBJ-MLYGIHNMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
Flavan
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Pentose monosaccharide
Catechol
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:28117 )
beta-D-xyloside (CHEBI:28117 )
Flavans, Flavanols and Leucoanthocyanidins (C09617 )
Flavan 3-ols (C09617 )

Ontology

Not Available

Common hazelnut (FooDB: FOOD00062)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.22	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.18 m³·mol⁻¹	ChemAxon
Polarizability	41.12 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
AllCCS	[M+H]+	199.547	32859911
AllCCS	[M+H-H2O]+	197.03	32859911
AllCCS	[M+Na]+	202.526	32859911
AllCCS	[M+NH4]+	201.864	32859911
AllCCS	[M-H]-	195.314	32859911
AllCCS	[M+Na-2H]-	195.686	32859911
AllCCS	[M+HCOO]-	196.249	32859911
DeepCCS	[M+H]+	198.74	30932474
DeepCCS	[M-H]-	196.345	30932474
DeepCCS	[M-2H]-	229.275	30932474
DeepCCS	[M+Na]+	204.646	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 10V, Positive-QTOF	splash10-00dl-0290400000-2efb135491a2cf4b8142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 20V, Positive-QTOF	splash10-00du-0690000000-2f7c4469c3305449905f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 40V, Positive-QTOF	splash10-00di-0920000000-442842f0e62e56b6a404	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 10V, Negative-QTOF	splash10-00di-1271900000-17cbc26032b2f5c4cb8c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 20V, Negative-QTOF	splash10-0fe0-1890200000-0cbb21a6141bd320ec7f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 40V, Negative-QTOF	splash10-0076-3940000000-5a672b03e63c47d7ddb1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 10V, Positive-QTOF	splash10-00dl-0090500000-8711c514bcdea8cbd509	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 20V, Positive-QTOF	splash10-006x-0791000000-41ef1d9581e3a5818b1c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 40V, Positive-QTOF	splash10-01bd-4950000000-06f6acebc726e132eecb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 10V, Negative-QTOF	splash10-00dr-0294600000-eafaa144570085c7f896	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 20V, Negative-QTOF	splash10-0550-4391000000-7f15dfba238aa527830d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Catechin 7-xyloside 40V, Negative-QTOF	splash10-01dr-1690000000-ffd3e70620fe90f5b919	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73533

PDB ID

Not Available

ChEBI ID

28117

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Catechin 7-xyloside (HMDB0302573)

MOL for HMDB0302573 (Catechin 7-xyloside)

3D MOL for HMDB0302573 (Catechin 7-xyloside)

3D SDF for HMDB0302573 (Catechin 7-xyloside)

3D-SDF for HMDB0302573 (Catechin 7-xyloside)

PDB for HMDB0302573 (Catechin 7-xyloside)

3D PDB for HMDB0302573 (Catechin 7-xyloside)

SMILES for HMDB0302573 (Catechin 7-xyloside)

INCHI for HMDB0302573 (Catechin 7-xyloside)

Structure for HMDB0302573 (Catechin 7-xyloside)

3D Structure for HMDB0302573 (Catechin 7-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra