Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:56:58 UTC

Update Date

2021-09-23 16:56:58 UTC

HMDB ID

HMDB0302329

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-beta-D-xylofuranoside

Description

Kaempferol 3-o-beta-d-xylofuranoside is also known as kaempferol-3-O-alpha-L-arabinofuranoside. Kaempferol 3-o-beta-d-xylofuranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-xylofuranoside can be found in horseradish, which makes kaempferol 3-o-beta-d-xylofuranoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241220372D          

 30 33  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -0.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6590   -0.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4774    0.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1865    0.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -2.2687    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 26  1  0  0  0  0
 21 22  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
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0302329
     RDKit          3D
Kaempferol 3-O-beta-D-xylofuranoside
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.2372   -2.1099   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6086   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.3445   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.2471   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.0701   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1942    0.9575    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    0.7217    0.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3622    1.9654    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.4377   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -0.4125   -0.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1833   -0.2364   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.4160   -1.3060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329   -1.6162   -1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    0.2095    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.5078    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    2.4689    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    3.6740    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    3.9433    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    5.1478    2.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    3.0012    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    1.8180    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.4589    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -1.6211   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -2.2302    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -3.4674   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -4.0544    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -4.1092   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -3.4890   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -4.1627   -2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -2.2599   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.9153    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.4179    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.7759    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    2.7783    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    2.7891   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -1.3662    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -1.1468   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.4377   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.4324   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    2.3438   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    4.4062    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    5.9802    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    3.2218    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    1.1054    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -1.7228    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -4.9581   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413   -5.0775   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -4.0702   -2.7199 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  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  5  1  0
 21 15  1  0
 30 23  1  0
  5 31  1  1
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 12 38  1  6
 13 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

  Mrv0541 02241220372D          

 30 33  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065   -0.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -0.8399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6590   -0.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4774    0.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1865    0.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195    0.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -2.2687    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 26  1  0  0  0  0
 21 22  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
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302329

> <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=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1

> <INCHI_KEY>
POQICXMTUPVZMX-WNJKXWAASA-N

> <FORMULA>
C20H18O10

> <MOLECULAR_WEIGHT>
418.3509

> <EXACT_MASS>
418.089996796

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.881232352611875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.7890649676666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440214953827674

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890258159877

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
101.3321

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302329
     RDKit          3D
Kaempferol 3-O-beta-D-xylofuranoside
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.2372   -2.1099   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6086   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.3445   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.2471   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.0701   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1942    0.9575    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    0.7217    0.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3622    1.9654    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.4377   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -0.4125   -0.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1833   -0.2364   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.4160   -1.3060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329   -1.6162   -1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    0.2095    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.5078    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    2.4689    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    3.6740    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    3.9433    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    5.1478    2.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    3.0012    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    1.8180    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.4589    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -1.6211   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -2.2302    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -3.4674   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -4.0544    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -4.1092   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -3.4890   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -4.1627   -2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -2.2599   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.9153    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.4179    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.7759    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    2.7783    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    2.7891   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -1.3662    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -1.1468   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.4377   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.4324   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    2.3438   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    4.4062    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    5.9802    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    3.2218    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    1.1054    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -1.7228    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -4.9581   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413   -5.0775   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -4.0702   -2.7199 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  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  5  1  0
 21 15  1  0
 30 23  1  0
  5 31  1  1
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 12 38  1  6
 13 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  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  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.972  -0.153   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.364  -1.568   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.830  -1.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.491   0.076   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.815   0.863   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.076   0.685   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.814  -2.583   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.150  -2.892   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.397  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   26                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20    2                                                            
CONECT   21   22   25                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   21   26                                                  
CONECT   26    9   25                                                       
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   22   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0302329
HETATM    1  O1  UNL     1      -0.237  -2.110  -2.016  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.055  -1.609  -1.231  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.724  -0.344  -0.703  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.466   0.247  -1.071  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.670  -0.070  -0.391  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.194   0.958   0.347  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.515   0.722   0.596  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.362   1.965   0.377  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.280   2.438  -0.921  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.960  -0.413  -0.275  1.00  0.00           C  
HETATM   11  O5  UNL     1       5.183  -0.236  -0.865  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.815  -0.416  -1.306  1.00  0.00           C  
HETATM   13  O6  UNL     1       2.733  -1.616  -1.949  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.621   0.209   0.153  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.428   1.508   0.770  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.541   2.469   0.397  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.399   3.674   1.081  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.163   3.943   2.176  1.00  0.00           C  
HETATM   19  O7  UNL     1      -1.021   5.148   2.859  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.076   3.001   2.591  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.198   1.818   1.900  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.757  -0.459   0.459  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.062  -1.621  -0.022  1.00  0.00           C  
HETATM   24  C16 UNL     1      -4.268  -2.230   0.360  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.612  -3.467  -0.142  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.816  -4.054   0.252  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.758  -4.109  -1.028  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.555  -3.489  -1.402  1.00  0.00           C  
HETATM   29  O10 UNL     1      -1.770  -4.163  -2.265  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.219  -2.260  -0.900  1.00  0.00           C  
HETATM   31  H1  UNL     1       1.463  -0.915   0.307  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.694   0.418   1.661  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.428   1.776   0.591  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.045   2.778   1.060  1.00  0.00           H  
HETATM   35  H5  UNL     1       5.149   2.789  -1.268  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.856  -1.366   0.287  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.603  -1.147  -0.984  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.047   0.438  -1.976  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.517  -1.432  -2.917  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.075   2.344  -0.472  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.326   4.406   0.740  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.550   5.980   2.638  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.680   3.222   3.461  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.922   1.105   2.253  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.932  -1.723   1.054  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.045  -4.958  -0.127  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.041  -5.078  -1.412  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.933  -4.070  -2.720  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4   14   14
CONECT    4    5
CONECT    5    6   12   31
CONECT    6    7
CONECT    7    8   10   32
CONECT    8    9   33   34
CONECT    9   35
CONECT   10   11   12   36
CONECT   11   37
CONECT   12   13   38
CONECT   13   39
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42
CONECT   20   21   21   43
CONECT   21   44
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   45
CONECT   25   26   27   27
CONECT   26   46
CONECT   27   28   47
CONECT   28   29   30   30
CONECT   29   48
END

HMDB0302329
     RDKit          3D
Kaempferol 3-O-beta-D-xylofuranoside
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.2372   -2.1099   -2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -1.6086   -1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -0.3445   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.2471   -1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.0701   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1942    0.9575    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    0.7217    0.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3622    1.9654    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    2.4377   -0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -0.4125   -0.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1833   -0.2364   -0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.4160   -1.3060 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329   -1.6162   -1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    0.2095    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.5078    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    2.4689    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    3.6740    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    3.9433    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0209    5.1478    2.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    3.0012    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    1.8180    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -0.4589    0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -1.6211   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678   -2.2302    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -3.4674   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -4.0544    0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584   -4.1092   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -3.4890   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -4.1627   -2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -2.2599   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -0.9153    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    0.4179    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    1.7759    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    2.7783    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    2.7891   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557   -1.3662    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6031   -1.1468   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.4377   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.4324   -2.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    2.3438   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259    4.4062    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    5.9802    2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    3.2218    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216    1.1054    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -1.7228    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451   -4.9581   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0413   -5.0775   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -4.0702   -2.7199 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  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  5  1  0
 21 15  1  0
 30 23  1  0
  5 31  1  1
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 12 38  1  6
 13 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-O-b-D-xylofuranoside	Generator
Kaempferol 3-O-β-D-xylofuranoside	Generator
Kaempferol-3-O-alpha-L-arabinofuranoside	MeSH

Chemical Formula

C₂₀H₁₈O₁₀

Average Molecular Weight

418.3509

Monoisotopic Molecular Weight

418.089996796

IUPAC Name

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

Traditional Name

3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302329)

Food

Herb and spice

Spice

Horseradish (FooDB: FOOD00018)

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	0.99	ALOGPS
logP	0.79	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.33 m³·mol⁻¹	ChemAxon
Polarizability	39.88 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]+	196.246	32859911
AllCCS	[M+H-H2O]+	193.535	32859911
AllCCS	[M+Na]+	199.459	32859911
AllCCS	[M+NH4]+	198.744	32859911
AllCCS	[M-H]-	194.275	32859911
AllCCS	[M+Na-2H]-	194.207	32859911
AllCCS	[M+HCOO]-	194.286	32859911
DeepCCS	[M+H]+	188.39	30932474
DeepCCS	[M-H]-	185.994	30932474
DeepCCS	[M-2H]-	219.065	30932474
DeepCCS	[M+Na]+	194.302	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 - Kaempferol 3-O-beta-D-xylofuranoside 10V, Positive-QTOF	splash10-00kr-2190700000-8d856e931db0b1f33c92	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 20V, Positive-QTOF	splash10-000i-0190000000-41d843268fdfa02a8243	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 40V, Positive-QTOF	splash10-05n0-4590000000-ab3b803d60e5ad78c96c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 10V, Negative-QTOF	splash10-014r-1073900000-87115581681c0be47696	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 20V, Negative-QTOF	splash10-000i-0191100000-9617699d05bb50c9e1db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 40V, Negative-QTOF	splash10-000l-2690000000-6eb75e0ee9eb1af73ab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 10V, Positive-QTOF	splash10-014i-0000900000-87e8193e02f5791868a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 20V, Positive-QTOF	splash10-014i-0000900000-f6aa202508e7c101fe80	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 40V, Positive-QTOF	splash10-0uxr-1911300000-d02a8e4312464a61d23c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 10V, Negative-QTOF	splash10-014i-0000900000-b74ea7c0c17556859bcc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 20V, Negative-QTOF	splash10-014i-0401900000-998a6208a11168f5ebce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-xylofuranoside 40V, Negative-QTOF	splash10-0frl-2911100000-a7f0e5bd84e1188ffe17	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

FDB004148

KNApSAcK ID

C00005132

Chemspider ID

4678014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5748554

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 Kaempferol 3-O-beta-D-xylofuranoside (HMDB0302329)

MOL for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

3D MOL for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

3D SDF for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

3D-SDF for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

PDB for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

3D PDB for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

SMILES for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

INCHI for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

Structure for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

3D Structure for HMDB0302329 (Kaempferol 3-O-beta-D-xylofuranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra