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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:25:41 UTC

Update Date

2021-09-22 16:25:41 UTC

HMDB ID

HMDB0301694

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-acetyl-glucoside

Description

Kaempferol 3-o-acetyl-glucoside 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. Kaempferol 3-o-acetyl-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-acetyl-glucoside can be found in common bean, green bean, and yellow wax bean, which makes kaempferol 3-o-acetyl-glucoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241223302D          

 35 38  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

HMDB0301694
     RDKit          3D
Kaempferol 3-O-acetyl-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.0605   -2.0795   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.8144   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -2.2874   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -1.0532   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -0.7608    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.0036   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7215    0.2347    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.0526    0.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3759    0.9852    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    0.7817    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.4602    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.7108    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.8999    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -4.1273    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -4.2244    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -5.4898    2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -3.0705    2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.8349    1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -0.5276    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    0.5074   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    0.3553   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.4282   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021    1.2227   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    2.7064   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    2.8907   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    4.1399   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.7869   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    1.9101    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.0689    0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    2.4599    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8504    3.0304   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    2.4108    0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2944    2.1374    1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    1.2889   -0.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9943    1.4804   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -1.3049   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -3.1133   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.0298   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.2226    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -1.7198    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.6145   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.7909   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -2.8721    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -5.0506    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -5.9205    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -3.0585    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.9503    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267   -0.6719   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    1.0561   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    3.5327   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    4.9861   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.1043    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    2.3600   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    3.3520   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.7594    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.2559   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    0.7970   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 28 10  1  0
 18 12  1  0
 27 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  8 42  1  6
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 30 52  1  1
 31 53  1  0
 32 54  1  6
 33 55  1  0
 34 56  1  6
 35 57  1  0
M  END


  Mrv0541 02241223302D          

 35 38  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  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
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301694

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1

> <INCHI_KEY>
AKENCGNASJPQNR-LNNZMUSMSA-N

> <FORMULA>
C23H22O12

> <MOLECULAR_WEIGHT>
490.4136

> <EXACT_MASS>
490.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67116476590329

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.5998554359999999

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440204885101315

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890157533727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
116.44609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301694
     RDKit          3D
Kaempferol 3-O-acetyl-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.0605   -2.0795   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.8144   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -2.2874   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -1.0532   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -0.7608    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.0036   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7215    0.2347    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.0526    0.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3759    0.9852    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    0.7817    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.4602    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.7108    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.8999    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -4.1273    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -4.2244    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -5.4898    2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -3.0705    2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.8349    1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -0.5276    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    0.5074   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    0.3553   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.4282   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021    1.2227   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    2.7064   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    2.8907   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    4.1399   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.7869   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    1.9101    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.0689    0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    2.4599    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8504    3.0304   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    2.4108    0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2944    2.1374    1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    1.2889   -0.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9943    1.4804   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -1.3049   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -3.1133   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.0298   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.2226    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -1.7198    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.6145   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.7909   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -2.8721    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -5.0506    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -5.9205    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -3.0585    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.9503    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267   -0.6719   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    1.0561   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    3.5327   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    4.9861   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.1043    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    2.3600   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    3.3520   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.7594    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.2559   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    0.7970   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 28 10  1  0
 18 12  1  0
 27 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  8 42  1  6
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 30 52  1  1
 31 53  1  0
 32 54  1  6
 33 55  1  0
 34 56  1  6
 35 57  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     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -7.686  -2.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.686  -3.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.352  -4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.019  -3.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.019  -2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.352  -1.334   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.685  -1.334   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.685  -4.414   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.352  -5.954   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -9.020  -4.414   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.020  -5.954   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -10.353  -8.264   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.353  -6.724   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.687  -5.954   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   21                                                  
CONECT   17    8                                                            
CONECT   18    9   27                                                       
CONECT   19    2                                                            
CONECT   20    4                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   18   26   22                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   34                                                       
CONECT   33   34                                                            
CONECT   34   32   33   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0301694
HETATM    1  C1  UNL     1       6.061  -2.080  -2.150  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.848  -1.814  -1.315  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.741  -2.287  -1.659  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.918  -1.053  -0.163  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.836  -0.761   0.667  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.739  -0.004  -0.027  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.721   0.235   0.891  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.737   1.053   0.437  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.376   0.985   1.323  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.668   0.782   0.859  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.222  -0.460   0.782  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.578  -1.711   1.177  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.158  -2.900   0.734  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.654  -4.127   1.099  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.553  -4.224   1.920  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.042  -5.490   2.289  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.029  -3.070   2.366  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.499  -1.835   1.984  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.470  -0.528   0.300  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.150   0.507  -0.081  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.457   0.355  -0.578  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.204   1.428  -0.990  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.502   1.223  -1.478  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.660   2.706  -0.917  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.383   2.891  -0.435  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.810   4.140  -0.348  1.00  0.00           O  
HETATM   27  C19 UNL     1      -3.643   1.787  -0.023  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.367   1.910   0.462  1.00  0.00           C  
HETATM   29  O9  UNL     1      -1.884   3.069   0.526  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.280   2.460   0.342  1.00  0.00           C  
HETATM   31  O10 UNL     1       0.850   3.030  -0.858  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.784   2.411   0.301  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.294   2.137   1.581  1.00  0.00           O  
HETATM   34  C23 UNL     1       3.289   1.289  -0.589  1.00  0.00           C  
HETATM   35  O12 UNL     1       2.994   1.480  -1.919  1.00  0.00           O  
HETATM   36  H1  UNL     1       6.816  -1.305  -1.979  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.432  -3.113  -1.972  1.00  0.00           H  
HETATM   38  H3  UNL     1       5.742  -2.030  -3.207  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.231  -0.223   1.553  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.408  -1.720   1.077  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.349  -0.615  -0.851  1.00  0.00           H  
HETATM   42  H7  UNL     1       0.352   0.791  -0.566  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.022  -2.872   0.089  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.099  -5.051   0.757  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.397  -5.920   3.116  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.890  -3.059   3.009  1.00  0.00           H  
HETATM   47  H12 UNL     1      -0.034  -0.950   2.387  1.00  0.00           H  
HETATM   48  H13 UNL     1      -5.827  -0.672  -0.611  1.00  0.00           H  
HETATM   49  H14 UNL     1      -7.676   1.056  -2.464  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.272   3.533  -1.249  1.00  0.00           H  
HETATM   51  H16 UNL     1      -4.287   4.986  -0.629  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.949   3.104   1.164  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.618   2.360  -1.539  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.247   3.352  -0.053  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.012   2.759   1.840  1.00  0.00           H  
HETATM   56  H21 UNL     1       4.389   1.256  -0.482  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.337   0.797  -2.248  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   39   40
CONECT    6    7   34   41
CONECT    7    8
CONECT    8    9   30   42
CONECT    9   10
CONECT   10   11   11   28
CONECT   11   12   19
CONECT   12   13   13   18
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   17
CONECT   16   45
CONECT   17   18   18   46
CONECT   18   47
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   48
CONECT   22   23   24   24
CONECT   23   49
CONECT   24   25   50
CONECT   25   26   27   27
CONECT   26   51
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   32   52
CONECT   31   53
CONECT   32   33   34   54
CONECT   33   55
CONECT   34   35   56
CONECT   35   57
END

HMDB0301694
     RDKit          3D
Kaempferol 3-O-acetyl-glucoside
 57 60  0  0  0  0  0  0  0  0999 V2000
    6.0605   -2.0795   -2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.8144   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -2.2874   -1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -1.0532   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8359   -0.7608    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.0036   -0.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7215    0.2347    0.8907 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    1.0526    0.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3759    0.9852    1.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681    0.7817    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -0.4602    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.7108    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.8999    0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -4.1273    1.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -4.2244    1.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -5.4898    2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -3.0705    2.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -1.8349    1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -0.5276    0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    0.5074   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    0.3553   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2037    1.4282   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5021    1.2227   -1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597    2.7064   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    2.8907   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    4.1399   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    1.7869   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    1.9101    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    3.0689    0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    2.4599    0.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8504    3.0304   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    2.4108    0.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2944    2.1374    1.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    1.2889   -0.5890 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9943    1.4804   -1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -1.3049   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -3.1133   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.0298   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307   -0.2226    1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -1.7198    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487   -0.6145   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.7909   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216   -2.8721    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -5.0506    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972   -5.9205    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -3.0585    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -0.9503    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267   -0.6719   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    1.0561   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    3.5327   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    4.9861   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    3.1043    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179    2.3600   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473    3.3520   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    2.7594    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    1.2559   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    0.7970   -2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
  8 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34  6  1  0
 28 10  1  0
 18 12  1  0
 27 20  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  6
  8 42  1  6
 13 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 30 52  1  1
 31 53  1  0
 32 54  1  6
 33 55  1  0
 34 56  1  6
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₂

Average Molecular Weight

490.4136

Monoisotopic Molecular Weight

490.111126168

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1

InChI Key

AKENCGNASJPQNR-LNNZMUSMSA-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
Hydroxyflavonoid
Flavone
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301694)

Not Available

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	1.46	ALOGPS
logP	0.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.45 m³·mol⁻¹	ChemAxon
Polarizability	46.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	211.063	32859911
AllCCS	[M+H-H2O]+	208.934	32859911
AllCCS	[M+Na]+	213.57	32859911
AllCCS	[M+NH4]+	213.014	32859911
AllCCS	[M-H]-	209.02	32859911
AllCCS	[M+Na-2H]-	209.743	32859911
AllCCS	[M+HCOO]-	210.691	32859911
DeepCCS	[M+H]+	198.715	30932474
DeepCCS	[M-H]-	196.319	30932474
DeepCCS	[M-2H]-	229.5	30932474
DeepCCS	[M+Na]+	204.593	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1362 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2114.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	186.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	115.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	418.0 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	401.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	297.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	711.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	430.7 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	1471.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.8 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	188.7 seconds	40023050

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-acetyl-glucoside 10V, Positive-QTOF	splash10-000i-1090800000-4c26e7af0b72a7eee240	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 20V, Positive-QTOF	splash10-000i-0090100000-6f150d71e12a5ba345a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 40V, Positive-QTOF	splash10-000i-4590000000-e421fa418d25cb090aed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 10V, Negative-QTOF	splash10-052r-9141600000-4a631cf78bfdd71cc343	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 20V, Negative-QTOF	splash10-0a4r-9070100000-874343d6cbfc1cd97d82	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 40V, Negative-QTOF	splash10-0a4r-8490000000-8c53de09876d83985ea6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 10V, Positive-QTOF	splash10-0006-0000900000-aedf4f8aa0acdf6cb052	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 20V, Positive-QTOF	splash10-0006-0000900000-ff8327e825addbc14391	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 40V, Positive-QTOF	splash10-0udl-1901400000-770ba87e880319fcc047	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 10V, Negative-QTOF	splash10-000i-0000900000-c75c2c8538062e640b41	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 20V, Negative-QTOF	splash10-000i-0300900000-bd07bdc351945bed289b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-acetyl-glucoside 40V, Negative-QTOF	splash10-0ktu-2910200000-6cc12c2445f3caf99855	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

FDB000201

KNApSAcK ID

Not Available

Chemspider ID

8611098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10435673

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-acetyl-glucoside (HMDB0301694)

MOL for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

3D MOL for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

3D SDF for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

3D-SDF for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

PDB for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

3D PDB for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

SMILES for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

INCHI for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

Structure for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

3D Structure for HMDB0301694 (Kaempferol 3-O-acetyl-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra