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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:25:36 UTC

Update Date

2021-09-24 03:25:36 UTC

HMDB ID

HMDB0303633

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-xyloside

Description

Quercetin 3-xyloside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-xyloside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-xyloside can be found in a number of food items such as apple, summer grape, pear, and common grape, which makes quercetin 3-xyloside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241214552D          

 31 34  0  0  0  0            999 V2000
   -1.7867   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    3.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.5802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841   -2.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7390   -1.7955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -1.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -3.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 27 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0303633
     RDKit          3D
Quercetin 3-xyloside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.2539   -2.0746   -2.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -1.6300   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -0.3711   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.2906   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.0009   -0.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0915    1.0152    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.8238    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1256    2.1577   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    2.0285    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -0.1819   -0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0601    0.1493   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.1816   -1.7419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6447   -1.3272   -2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.1508    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.4258    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    2.4181    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    3.6104    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    3.8417    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    5.0461    2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.8369    2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    3.0660    3.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    1.6532    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.6066    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -1.7798   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -2.4975    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -3.7320   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -4.4163    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -4.3156   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -3.6120   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -4.2150   -2.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.3614   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.8963   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.5057    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.9352    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    2.4835   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    1.3493    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.2012   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -0.5797   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.7386   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -2.0060   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    2.3584   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    4.4145    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    5.7479    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    2.3694    4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.8925    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -2.0453    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -5.0473    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -5.2825   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -3.9473   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  1
  7 33  1  1
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 12 39  1  6
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END


  Mrv0541 02241214552D          

 31 34  0  0  0  0            999 V2000
   -1.7867   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    3.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.5802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4841   -2.5801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7390   -1.7955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -1.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -3.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -3.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -4.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
 27 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303633

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1

> <INCHI_KEY>
BDCDNTVZSILEOY-WNJKXWAASA-N

> <FORMULA>
C20H18O11

> <MOLECULAR_WEIGHT>
434.3503

> <EXACT_MASS>
434.084911418

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
40.748314443429614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.4854996460000001

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451143017205652

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961808436129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
103.31299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303633
     RDKit          3D
Quercetin 3-xyloside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.2539   -2.0746   -2.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -1.6300   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -0.3711   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.2906   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.0009   -0.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0915    1.0152    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.8238    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1256    2.1577   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    2.0285    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -0.1819   -0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0601    0.1493   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.1816   -1.7419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6447   -1.3272   -2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.1508    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.4258    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    2.4181    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    3.6104    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    3.8417    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    5.0461    2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.8369    2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    3.0660    3.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    1.6532    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.6066    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -1.7798   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -2.4975    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -3.7320   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -4.4163    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -4.3156   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -3.6120   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -4.2150   -2.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.3614   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.8963   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.5057    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.9352    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    2.4835   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    1.3493    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.2012   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -0.5797   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.7386   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -2.0060   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    2.3584   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    4.4145    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    5.7479    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    2.3694    4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.8925    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -2.0453    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -5.0473    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -5.2825   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -3.9473   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  1
  7 33  1  1
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 12 39  1  6
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.335  -2.446   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.335  -0.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.667  -0.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.667   1.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.335   2.173   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001   1.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001  -0.136   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.666  -0.906   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.666  -2.446   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -6.002   2.173   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.666  -0.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.666   1.403   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.666   2.173   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.335   6.023   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.335   4.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.000   3.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.000   2.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.335   1.403   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.667   2.173   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.667   3.713   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.002   4.483   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.755  -3.352   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.230  -4.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.770  -4.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.246  -3.352   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.000  -2.446   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.000  -0.906   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.711  -2.876   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.675  -6.062   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.325  -6.062   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.952  -7.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    8   27   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13    6   12                                                       
CONECT   14   15                                                            
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   26                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   22   27                                                  
CONECT   27   11   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0303633
HETATM    1  O1  UNL     1      -0.254  -2.075  -2.281  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.020  -1.630  -1.413  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.800  -0.371  -0.836  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.324   0.291  -1.307  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.582  -0.001  -0.736  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.092   1.015   0.064  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.432   0.824   0.228  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.126   2.158  -0.054  1.00  0.00           C  
HETATM    9  O4  UNL     1       5.509   2.028   0.098  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.895  -0.182  -0.782  1.00  0.00           C  
HETATM   11  O5  UNL     1       5.060   0.149  -1.424  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.689  -0.182  -1.742  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.645  -1.327  -2.482  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.610   0.151   0.104  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.466   1.426   0.736  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.671   2.418   0.281  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.551   3.610   0.966  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.228   3.842   2.130  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.108   5.046   2.822  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.036   2.837   2.593  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.735   3.066   3.786  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.161   1.653   1.923  1.00  0.00           C  
HETATM   23  O9  UNL     1      -2.656  -0.607   0.476  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.894  -1.780  -0.032  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.006  -2.498   0.416  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.285  -3.732  -0.098  1.00  0.00           C  
HETATM   27  O10 UNL     1      -5.398  -4.416   0.371  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.509  -4.316  -1.054  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.384  -3.612  -1.520  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.625  -4.215  -2.475  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.104  -2.361  -0.998  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.561  -0.896  -0.077  1.00  0.00           H  
HETATM   33  H2  UNL     1       3.664   0.506   1.266  1.00  0.00           H  
HETATM   34  H3  UNL     1       3.776   2.935   0.658  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.885   2.484  -1.076  1.00  0.00           H  
HETATM   36  H5  UNL     1       5.714   1.349   0.775  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.915  -1.201  -0.318  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.727  -0.580  -1.321  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.834   0.739  -2.359  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.271  -2.006  -2.147  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.100   2.358  -0.653  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.099   4.415   0.590  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.500   5.748   2.435  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.344   2.369   4.179  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.814   0.893   2.334  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.631  -2.045   1.175  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.342  -5.047   1.170  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.718  -5.282  -1.463  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.848  -3.947  -2.927  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   14   14
CONECT    4    5
CONECT    5    6   12   32
CONECT    6    7
CONECT    7    8   10   33
CONECT    8    9   34   35
CONECT    9   36
CONECT   10   11   12   37
CONECT   11   38
CONECT   12   13   39
CONECT   13   40
CONECT   14   15   23
CONECT   15   16   16   22
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   20
CONECT   19   43
CONECT   20   21   22   22
CONECT   21   44
CONECT   22   45
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   27   47
CONECT   28   29   48
CONECT   29   30   31   31
CONECT   30   49
END

HMDB0303633
     RDKit          3D
Quercetin 3-xyloside
 49 52  0  0  0  0  0  0  0  0999 V2000
   -0.2539   -2.0746   -2.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204   -1.6300   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -0.3711   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.2906   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822   -0.0009   -0.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0915    1.0152    0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.8238    0.2277 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1256    2.1577   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095    2.0285    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -0.1819   -0.7825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0601    0.1493   -1.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.1816   -1.7419 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6447   -1.3272   -2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    0.1508    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.4258    0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    2.4181    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    3.6104    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    3.8417    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    5.0461    2.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.8369    2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    3.0660    3.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613    1.6532    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -0.6066    0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -1.7798   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   -2.4975    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -3.7320   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3977   -4.4163    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -4.3156   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -3.6120   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -4.2150   -2.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036   -2.3614   -0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -0.8963   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    0.5057    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.9352    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855    2.4835   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    1.3493    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.2012   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -0.5797   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.7386   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -2.0060   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    2.3584   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989    4.4145    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    5.7479    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3444    2.3694    4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.8925    2.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307   -2.0453    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3415   -5.0473    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -5.2825   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477   -3.9473   -2.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
  3 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31  2  1  0
 12  5  1  0
 22 15  1  0
 31 24  1  0
  5 32  1  1
  7 33  1  1
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  1
 11 38  1  0
 12 39  1  6
 13 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 27 47  1  0
 28 48  1  0
 30 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₁₁

Average Molecular Weight

434.3503

Monoisotopic Molecular Weight

434.084911418

IUPAC Name

3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15+,17-,20+/m1/s1

InChI Key

BDCDNTVZSILEOY-WNJKXWAASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Pentose monosaccharide
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)
Quince (FooDB: FOOD00069)

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Common grape (FooDB: FOOD00204)
Highbush blueberry (FooDB: FOOD00191)
Summer grape (FooDB: FOOD00227)

Herb and spice

Spice

Star anise (FooDB: FOOD00090)

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	0.76	ALOGPS
logP	0.49	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	40.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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]+	198.783	32859911
AllCCS	[M+H-H2O]+	196.183	32859911
AllCCS	[M+Na]+	201.862	32859911
AllCCS	[M+NH4]+	201.177	32859911
AllCCS	[M-H]-	196.452	32859911
AllCCS	[M+Na-2H]-	196.481	32859911
AllCCS	[M+HCOO]-	196.669	32859911
DeepCCS	[M+H]+	193.058	30932474
DeepCCS	[M-H]-	190.662	30932474
DeepCCS	[M-2H]-	223.809	30932474
DeepCCS	[M+Na]+	198.97	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 - Quercetin 3-xyloside 10V, Positive-QTOF	splash10-0udr-1239700000-28b26f9b0787af6359a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 20V, Positive-QTOF	splash10-0udi-0269100000-7a94db25e6a9fec0926f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 40V, Positive-QTOF	splash10-0f79-3972000000-fc79be30bd59abcaa268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 10V, Negative-QTOF	splash10-0f89-1115900000-e00178a2826bcd705265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 20V, Negative-QTOF	splash10-0ue9-0649200000-08c4ad36ee9b747c1603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 40V, Negative-QTOF	splash10-0zgr-2952000000-5bfe8c304eb8f6a07051	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 10V, Positive-QTOF	splash10-000i-0000900000-1453f61e7eeaeb92b36b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 20V, Positive-QTOF	splash10-000i-0000900000-a73a1bd1968f25a6dee4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 40V, Positive-QTOF	splash10-0udr-1911300000-24dd47b5a2f4224e1602	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 10V, Negative-QTOF	splash10-001i-0000900000-5783c018f9dec347d81f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 20V, Negative-QTOF	splash10-0f89-0300900000-54efe938cd8127c33b3b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-xyloside 40V, Negative-QTOF	splash10-0ue9-1910200000-7f4dea7cc660d252c92f	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

FDB017087

KNApSAcK ID

C00005421

Chemspider ID

4479077

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321278

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

Not Available

Showing metabocard for Quercetin 3-xyloside (HMDB0303633)

MOL for HMDB0303633 (Quercetin 3-xyloside)

3D MOL for HMDB0303633 (Quercetin 3-xyloside)

3D SDF for HMDB0303633 (Quercetin 3-xyloside)

3D-SDF for HMDB0303633 (Quercetin 3-xyloside)

PDB for HMDB0303633 (Quercetin 3-xyloside)

3D PDB for HMDB0303633 (Quercetin 3-xyloside)

SMILES for HMDB0303633 (Quercetin 3-xyloside)

INCHI for HMDB0303633 (Quercetin 3-xyloside)

Structure for HMDB0303633 (Quercetin 3-xyloside)

3D Structure for HMDB0303633 (Quercetin 3-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra