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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:09:13 UTC

Update Date

2021-09-24 03:09:13 UTC

HMDB ID

HMDB0303599

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 7-glucoside

Description

Kaempferol 7-glucoside 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. Kaempferol 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 7-glucoside can be found in a number of food items such as flaxseed, ginkgo nuts, white cabbage, and saffron, which makes kaempferol 7-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241218162D          

 32 35  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
   -4.2624    1.2837    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
   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216    2.5211    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
  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 32  1  0  0  0  0
  2 20  1  0  0  0  0
  9 19  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0303599
     RDKit          3D
Kaempferol 7-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9385   -3.6086   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -2.3855   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.7044    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -2.4812    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.3656    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    0.4128    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    1.7955    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    2.6355    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    2.0982    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073    2.9068    1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    0.7551    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.1174    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.2737    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.3002    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.4787    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -0.0828   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.7344   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.3403   -0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6028    0.9715   -1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    0.3283   -1.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4490    0.6874   -2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6593   -0.0399   -2.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921    0.5398   -0.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9426   -0.1777   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.0850    0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8872    0.4313    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    0.8184    0.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1642    0.5960    2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.4349   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -2.2519   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -3.5856   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.6520   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -3.4591   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    2.2709    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    3.6936    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    3.0483    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    0.3074    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -1.1627    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.5386    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -0.7394   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.7717   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    0.4593   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    1.7680   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -0.2286   -3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    1.6311   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    0.4339   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -1.0135    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300    0.2927    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    1.8920    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -0.3838    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -1.9247   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -4.3535   -0.6614 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  6  1  0
 32 14  1  0
 27 18  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  6
 20 41  1  6
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END


  Mrv0541 02241218162D          

 32 35  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
   -4.2624    1.2837    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
   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216    2.5211    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
  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 32  1  0  0  0  0
  2 20  1  0  0  0  0
  9 19  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303599

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1

> <INCHI_KEY>
YPWHZCPMOQGCDQ-HMGRVEAOSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.01352617688497

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.19179669233333324

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.714072797250768

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.005596776184092

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
107.02569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303599
     RDKit          3D
Kaempferol 7-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9385   -3.6086   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -2.3855   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.7044    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -2.4812    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.3656    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    0.4128    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    1.7955    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    2.6355    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    2.0982    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073    2.9068    1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    0.7551    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.1174    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.2737    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.3002    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.4787    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -0.0828   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.7344   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.3403   -0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6028    0.9715   -1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    0.3283   -1.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4490    0.6874   -2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6593   -0.0399   -2.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921    0.5398   -0.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9426   -0.1777   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.0850    0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8872    0.4313    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    0.8184    0.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1642    0.5960    2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.4349   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -2.2519   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -3.5856   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.6520   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -3.4591   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    2.2709    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    3.6936    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    3.0483    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    0.3074    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -1.1627    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.5386    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -0.7394   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.7717   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    0.4593   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    1.7680   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -0.2286   -3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    1.6311   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    0.4339   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -1.0135    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300    0.2927    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    1.8920    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -0.3838    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -1.9247   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -4.3535   -0.6614 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  6  1  0
 32 14  1  0
 27 18  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  6
 20 41  1  6
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  0
 31 52  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      -7.956   2.396   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     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -22.627   4.706   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.955   7.786   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   19                                                  
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   32                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19    9                                                            
CONECT   20    2   26                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   20   21   25                                                  
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   22   31                                                       
CONECT   31   30                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303599
HETATM    1  O1  UNL     1       2.939  -3.609  -0.367  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.933  -2.385  -0.172  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.131  -1.704   0.043  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.265  -2.481   0.019  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.142  -0.366   0.258  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.340   0.413   0.488  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.186   1.795   0.696  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.253   2.635   0.924  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.516   2.098   0.950  1.00  0.00           C  
HETATM   10  O3  UNL     1       8.607   2.907   1.176  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.671   0.755   0.749  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.596  -0.117   0.515  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.984   0.274   0.258  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.838  -0.300   0.065  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.673   0.479   0.086  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.566  -0.083  -0.113  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.685   0.734  -0.082  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.995   0.340  -0.259  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.603   0.971  -1.374  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.803   0.328  -1.573  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.449   0.687  -2.893  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.659  -0.040  -2.958  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.792   0.540  -0.448  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.943  -0.178  -0.732  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.145   0.085   0.849  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.887   0.431   1.962  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.823   0.818   0.935  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.164   0.596   2.133  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.607  -1.435  -0.333  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.534  -2.252  -0.362  1.00  0.00           C  
HETATM   31  O11 UNL     1       0.380  -3.586  -0.589  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.775  -1.652  -0.157  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.301  -3.459  -0.135  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.211   2.271   0.685  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.130   3.694   1.082  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.910   3.048   2.131  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.665   0.307   0.766  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.810  -1.163   0.367  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.773   1.539   0.264  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.152  -0.739  -0.439  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.593  -0.772  -1.597  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.802   0.459  -3.754  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.694   1.768  -2.939  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.905  -0.229  -3.898  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.011   1.631  -0.304  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.712   0.434  -0.584  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.988  -1.013   0.862  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.830   0.293   1.768  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.036   1.892   0.760  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.115  -0.384   2.266  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.552  -1.925  -0.495  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.948  -4.353  -0.661  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4    5    5
CONECT    4   33
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36
CONECT   11   12   12   37
CONECT   12   38
CONECT   13   14
CONECT   14   15   15   32
CONECT   15   16   39
CONECT   16   17   29   29
CONECT   17   18
CONECT   18   19   27   40
CONECT   19   20
CONECT   20   21   23   41
CONECT   21   22   42   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
CONECT   29   30   51
CONECT   30   31   32   32
CONECT   31   52
END

HMDB0303599
     RDKit          3D
Kaempferol 7-glucoside
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9385   -3.6086   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -2.3855   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.7044    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646   -2.4812    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.3656    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    0.4128    0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    1.7955    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    2.6355    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    2.0982    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6073    2.9068    1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    0.7551    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.1174    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.2737    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -0.3002    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.4787    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -0.0828   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.7344   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.3403   -0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6028    0.9715   -1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    0.3283   -1.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4490    0.6874   -2.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6593   -0.0399   -2.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921    0.5398   -0.4485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9426   -0.1777   -0.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448    0.0850    0.8487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8872    0.4313    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231    0.8184    0.9349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1642    0.5960    2.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067   -1.4349   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -2.2519   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -3.5856   -0.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -1.6520   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -3.4591   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    2.2709    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    3.6936    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9097    3.0483    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654    0.3074    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8097   -1.1627    0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    1.5386    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -0.7394   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.7717   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    0.4593   -3.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    1.7680   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9050   -0.2286   -3.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111    1.6311   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7116    0.4339   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -1.0135    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8300    0.2927    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    1.8920    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -0.3838    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516   -1.9247   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -4.3535   -0.6614 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 12  6  1  0
 32 14  1  0
 27 18  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  6
 20 41  1  6
 21 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 7-O-b-D-glucopyranoside	Generator
Kaempferol 7-O-β-D-glucopyranoside	Generator
Kaempferol 7-O-beta-glucoside	MeSH
Kaempferol 7-O-glucoside	MeSH

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1

InChI Key

YPWHZCPMOQGCDQ-HMGRVEAOSA-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
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:75790 )
monosaccharide derivative (CHEBI:75790 )
trihydroxyflavone (CHEBI:75790 )
flavonols (CHEBI:75790 )
kaempferol O-glucoside (CHEBI:75790 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303599)

Food

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Spice

Saffron (FooDB: FOOD00063)

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Fruit

Drupe

Sweet cherry (FooDB: FOOD00145)

Berry

Common grape (FooDB: FOOD00204)
Blackberry (FooDB: FOOD00906)
Tropical highland blackberry (FooDB: FOOD00904)

Pulse

Bean

Broad bean (FooDB: FOOD00197)
Moth bean (FooDB: FOOD00410)

Vegetable

Cabbage

White cabbage (FooDB: FOOD00887)
Cabbage (FooDB: FOOD00851)

Process

Not Available

Role

Biological role

Anti-inflammatory (HMDB: HMDB0303599)

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	0.33	ALOGPS
logP	0.19	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.03 m³·mol⁻¹	ChemAxon
Polarizability	43.01 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]+	202.815	32859911
AllCCS	[M+H-H2O]+	200.407	32859911
AllCCS	[M+Na]+	205.66	32859911
AllCCS	[M+NH4]+	205.028	32859911
AllCCS	[M-H]-	199.343	32859911
AllCCS	[M+Na-2H]-	199.727	32859911
AllCCS	[M+HCOO]-	200.304	32859911
DeepCCS	[M+H]+	194.332	30932474
DeepCCS	[M-H]-	191.963	30932474
DeepCCS	[M-2H]-	225.281	30932474
DeepCCS	[M+Na]+	200.231	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.7898 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.79 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1963.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	370.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	382.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	365.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	673.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	391.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1317.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	255.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	377.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	288.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	196.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 7-glucoside ESI-TOF , Negative-QTOF	splash10-0002-0000900010-d58d3a64bd1f2e2b27a0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 7-glucoside ESI-TOF 20V, Negative-QTOF	splash10-0002-0000900010-d58d3a64bd1f2e2b27a0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 7-glucoside ESI-TOF 30V, Negative-QTOF	splash10-0002-0000900010-d58d3a64bd1f2e2b27a0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 7-glucoside ESI-TOF 10V, Negative-QTOF	splash10-0002-0000900010-d58d3a64bd1f2e2b27a0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 7-glucoside ESI-TOF 40V, Negative-QTOF	splash10-0002-0000900010-d58d3a64bd1f2e2b27a0	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kaempferol 7-glucoside ESI-TOF 50V, Negative-QTOF	splash10-0002-0000900010-d58d3a64bd1f2e2b27a0	2017-08-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 10V, Positive-QTOF	splash10-000j-0190600000-c60fcb674d42790e449f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 20V, Positive-QTOF	splash10-00kr-0090000000-d776a8f4dc1f24685ed9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 40V, Positive-QTOF	splash10-0670-2490000000-1e773bf8e751965c0043	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 10V, Negative-QTOF	splash10-000b-1261900000-55225c5ad7a8cd4b86b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 20V, Negative-QTOF	splash10-000i-1290200000-717a01647b101e0121d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 40V, Negative-QTOF	splash10-000i-3390000000-d59e9b2017993f1eaf4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 10V, Positive-QTOF	splash10-000j-0090400000-080ab5d276439e872e55	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 20V, Positive-QTOF	splash10-000i-0090100000-9c630319ed9046f439ae	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 40V, Positive-QTOF	splash10-000i-0090000000-ad6070afb384abda8f3b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 10V, Negative-QTOF	splash10-0002-0000900000-518470e38ecdcbf736bd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 20V, Negative-QTOF	splash10-0002-0050900000-56c3c9a5c607db0f08dc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-glucoside 40V, Negative-QTOF	splash10-000i-0090100000-65358b079bacbe57653a	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

FDB016495

KNApSAcK ID

C00005152

Chemspider ID

8270716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10095180

PDB ID

Not Available

ChEBI ID

75790

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 7-glucoside (HMDB0303599)

MOL for HMDB0303599 (Kaempferol 7-glucoside)

3D MOL for HMDB0303599 (Kaempferol 7-glucoside)

3D SDF for HMDB0303599 (Kaempferol 7-glucoside)

3D-SDF for HMDB0303599 (Kaempferol 7-glucoside)

PDB for HMDB0303599 (Kaempferol 7-glucoside)

3D PDB for HMDB0303599 (Kaempferol 7-glucoside)

SMILES for HMDB0303599 (Kaempferol 7-glucoside)

INCHI for HMDB0303599 (Kaempferol 7-glucoside)

Structure for HMDB0303599 (Kaempferol 7-glucoside)

3D Structure for HMDB0303599 (Kaempferol 7-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra