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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:17:14 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039748

Secondary Accession Numbers

HMDB39748

Metabolite Identification

Common Name

Kaempferol 3-(2''-acetylrhamnoside)

Description

Kaempferol 3-(2''-acetylrhamnoside) 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. Based on a literature review very few articles have been published on Kaempferol 3-(2''-acetylrhamnoside).

Structure

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


  Mrv0541 05061311232D          

 34 37  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 10  1  0  0  0  0
 32 22  1  0  0  0  0
 33 15  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0039748
     RDKit          3D
Kaempferol 3-(2''-acetylrhamnoside)
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.3425    2.4986    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.2315    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    3.2220    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.9911    0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.7407   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.1846    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5911   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.6707   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.3403   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.6137   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    2.6472   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    3.8625   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    4.1190   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    5.3712   -2.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    3.1268   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.9019   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.1237    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9644    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.1444    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -2.2790    1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -2.4346    2.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -3.3146    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -3.1972    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -4.2646    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -2.0283    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.8921    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.7883    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.3913    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.0460   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -2.5069    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.3741   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.7123   -2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    0.1098   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.6924   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.8468    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.1918    3.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    3.5323    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.7425   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.2813    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    2.4717   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    4.6693   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    6.1457   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    3.3158   -3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.1464   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.3424    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.8335    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -4.2162    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.4951    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -3.0118   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -1.6995    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -3.4300    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -2.7838   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -1.7964   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.6667   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776    0.3467   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    0.7775   -3.1325 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 26  8  1  0
 16 10  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061311232D          

 34 37  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 10  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
 32 10  1  0  0  0  0
 32 22  1  0  0  0  0
 33 15  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039748

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-9-17(28)19(30)22(32-10(2)24)23(31-9)34-21-18(29)16-14(27)7-13(26)8-15(16)33-20(21)11-3-5-12(25)6-4-11/h3-9,17,19,22-23,25-28,30H,1-2H3

> <INCHI_KEY>
QGPZJURATJCKHO-UHFFFAOYSA-N

> <FORMULA>
C23H22O11

> <MOLECULAR_WEIGHT>
474.4142

> <EXACT_MASS>
474.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.730895409117494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.6467654026666672

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44025521100704

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433887921938563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6129225728094427

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
114.90239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039748
     RDKit          3D
Kaempferol 3-(2''-acetylrhamnoside)
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.3425    2.4986    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.2315    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    3.2220    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.9911    0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.7407   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.1846    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5911   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.6707   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.3403   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.6137   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    2.6472   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    3.8625   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    4.1190   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    5.3712   -2.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    3.1268   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.9019   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.1237    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9644    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.1444    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -2.2790    1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -2.4346    2.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -3.3146    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -3.1972    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -4.2646    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -2.0283    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.8921    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.7883    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.3913    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.0460   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -2.5069    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.3741   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.7123   -2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    0.1098   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.6924   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.8468    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.1918    3.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    3.5323    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.7425   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.2813    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    2.4717   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    4.6693   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    6.1457   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    3.3158   -3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.1464   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.3424    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.8335    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -4.2162    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.4951    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -3.0118   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -1.6995    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -3.4300    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -2.7838   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -1.7964   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.6667   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776    0.3467   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    0.7775   -3.1325 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 26  8  1  0
 16 10  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   13   14                                                       
CONECT    8   13   15                                                       
CONECT    9    1   17   31                                                  
CONECT   10    2   24   32                                                  
CONECT   11    3    4   20                                                  
CONECT   12    5    6   25                                                  
CONECT   13    7    8   26                                                  
CONECT   14    7   16   27                                                  
CONECT   15    8   16   33                                                  
CONECT   16   14   15   18                                                  
CONECT   17    9   19   28                                                  
CONECT   18   16   21   29                                                  
CONECT   19   17   22   30                                                  
CONECT   20   11   21   33                                                  
CONECT   21   18   20   34                                                  
CONECT   22   19   23   32                                                  
CONECT   23   22   31   34                                                  
CONECT   24   10                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31    9   23                                                       
CONECT   32   10   22                                                       
CONECT   33   15   20                                                       
CONECT   34   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0039748
HETATM    1  C1  UNL     1      -4.342   2.499   2.439  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.380   2.232   1.341  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.790   3.222   0.846  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.106   0.991   0.847  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.166   0.741  -0.226  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.165  -0.185   0.343  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.158  -0.591  -0.596  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.160  -0.671  -0.139  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.048   0.340  -0.286  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.774   1.614  -0.938  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.703   2.647  -0.758  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.563   3.862  -1.370  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.485   4.119  -2.202  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.376   5.371  -2.809  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.564   3.127  -2.396  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.729   1.902  -1.764  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.263   0.124   0.217  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.638  -0.964   0.818  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.907  -1.144   1.323  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.318  -2.279   1.956  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.623  -2.435   2.462  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.436  -3.315   2.111  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.125  -3.197   1.619  1.00  0.00           C  
HETATM   24  O7  UNL     1       2.324  -4.265   1.815  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.744  -2.028   0.981  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.469  -1.892   0.495  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.599  -2.788   0.594  1.00  0.00           O  
HETATM   28  O9  UNL     1      -1.732  -1.391   0.774  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.502  -2.046  -0.127  1.00  0.00           C  
HETATM   30  C21 UNL     1      -3.835  -2.507   0.439  1.00  0.00           C  
HETATM   31  C22 UNL     1      -2.752  -1.374  -1.424  1.00  0.00           C  
HETATM   32  O10 UNL     1      -1.761  -1.712  -2.335  1.00  0.00           O  
HETATM   33  C23 UNL     1      -3.002   0.110  -1.319  1.00  0.00           C  
HETATM   34  O11 UNL     1      -2.626   0.692  -2.525  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.238   1.847   2.220  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.971   2.192   3.421  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.716   3.532   2.437  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.787   1.743  -0.486  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.711   0.281   1.257  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.543   2.472  -0.120  1.00  0.00           H  
HETATM   41  H7  UNL     1       3.274   4.669  -1.238  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.884   6.146  -2.374  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.290   3.316  -3.049  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.004   1.146  -1.960  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.623  -0.342   1.214  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.290  -2.834   1.809  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.747  -4.216   2.608  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.421  -4.495   1.612  1.00  0.00           H  
HETATM   49  H15 UNL     1      -1.958  -3.012  -0.368  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.370  -1.700   0.961  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.730  -3.430   1.033  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.469  -2.784  -0.446  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.712  -1.796  -1.852  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.877  -2.667  -2.560  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.078   0.347  -1.192  1.00  0.00           H  
HETATM   56  H22 UNL     1      -3.406   0.777  -3.132  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   33   38
CONECT    6    7   28   39
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   14   15
CONECT   14   42
CONECT   15   16   16   43
CONECT   16   44
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   45
CONECT   20   21   22   22
CONECT   21   46
CONECT   22   23   47
CONECT   23   24   25   25
CONECT   24   48
CONECT   25   26
CONECT   26   27   27
CONECT   28   29
CONECT   29   30   31   49
CONECT   30   50   51   52
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   55
CONECT   34   56
END

HMDB0039748
     RDKit          3D
Kaempferol 3-(2''-acetylrhamnoside)
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.3425    2.4986    2.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.2315    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7898    3.2220    0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062    0.9911    0.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.7407   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652   -0.1846    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.5911   -0.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.6707   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.3403   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.6137   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    2.6472   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    3.8625   -1.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    4.1190   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    5.3712   -2.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    3.1268   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.9019   -1.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.1237    0.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.9644    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065   -1.1444    1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176   -2.2790    1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -2.4346    2.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -3.3146    2.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253   -3.1972    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -4.2646    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437   -2.0283    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -1.8921    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.7883    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.3913    0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020   -2.0460   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -2.5069    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.3741   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -1.7123   -2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    0.1098   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.6924   -2.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    1.8468    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709    2.1918    3.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    3.5323    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874    1.7425   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    0.2813    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    2.4717   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    4.6693   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    6.1457   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    3.3158   -3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.1464   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.3424    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897   -2.8335    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -4.2162    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -4.4951    1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -3.0118   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -1.6995    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -3.4300    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692   -2.7838   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -1.7964   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -2.6667   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0776    0.3467   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    0.7775   -3.1325 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  6 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  5  1  0
 26  8  1  0
 16 10  1  0
 25 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
 11 40  1  0
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 14 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
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 30 50  1  0
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 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2''-O-Acetylafzelin	HMDB
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₁₁

Average Molecular Weight

474.4142

Monoisotopic Molecular Weight

474.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

135618-15-4

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(O)C1O

InChI Identifier

InChI=1S/C23H22O11/c1-9-17(28)19(30)22(32-10(2)24)23(31-9)34-21-18(29)16-14(27)7-13(26)8-15(16)33-20(21)11-3-5-12(25)6-4-11/h3-9,17,19,22-23,25-28,30H,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039748)
Cytoplasm (HMDB: HMDB0039748)

Source

Exogenous

Food

Food (HMDB: HMDB0039748)

Endogenous

Plant

Plant (HMDB: HMDB0039748)

Not Available

Nutrient (HMDB: HMDB0039748)

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
Water Solubility	0.87 g/L	ALOGPS
logP	2.48	ALOGPS
logP	1.65	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.9 m³·mol⁻¹	ChemAxon
Polarizability	45.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	202.493	30932474
DeepCCS	[M-H]-	200.097	30932474
DeepCCS	[M-2H]-	232.981	30932474
DeepCCS	[M+Na]+	208.405	30932474
AllCCS	[M+H]+	208.9	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	211.0	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	208.9	32859911
AllCCS	[M+HCOO]-	209.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(2''-acetylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(O)C1O	5850.5	Standard polar	33892256
Kaempferol 3-(2''-acetylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(O)C1O	4020.0	Standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside)	CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(C)=O)C(O)C1O	4321.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 3-(2''-acetylrhamnoside),1TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O	4103.9	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O	4076.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O)C1O	4080.3	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	4094.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	4098.6	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O	3981.6	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #10	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4024.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O	3970.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	4001.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	3989.4	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O	3960.2	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	3980.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	3967.6	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	3983.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	3977.1	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O	3916.5	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #10	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3953.9	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	3921.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	3906.5	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	3893.4	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	3878.3	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3958.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	3894.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	3878.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3933.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),4TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O	3902.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),4TMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C	3883.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),4TMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3899.4	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),4TMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3856.1	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),4TMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3872.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),5TMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3865.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TBDMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O	4324.6	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TBDMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O)C1O	4301.6	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TBDMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O)C1O	4318.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TBDMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	4333.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),1TBDMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	4342.4	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O	4445.1	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #10	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4450.5	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O)C1O	4409.6	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	4446.2	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	4427.2	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O)C1O	4406.0	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	4414.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	4394.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	4434.4	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),2TBDMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	4415.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #1	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O)C1O	4549.9	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #10	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4545.9	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #2	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	4560.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #3	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	4536.4	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #4	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	4526.1	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #5	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	4496.6	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #6	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4539.3	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #7	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O	4531.8	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #8	CC(=O)OC1C(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O)C1O[Si](C)(C)C(C)(C)C	4505.7	Semi standard non polar	33892256
Kaempferol 3-(2''-acetylrhamnoside),3TBDMS,isomer #9	CC(=O)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)OC(C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4510.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9201400000-3a2f95f3813515c80652	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) GC-MS (3 TMS) - 70eV, Positive	splash10-004i-8300009000-d8f7f378d853f271306f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 10V, Positive-QTOF	splash10-000i-1080900000-a524bc3f058ab5ce0b58	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 20V, Positive-QTOF	splash10-000i-0190100000-96f34f10be275b49be3d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 40V, Positive-QTOF	splash10-00kr-3590000000-a3b373c7b5209703b7f0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 10V, Negative-QTOF	splash10-074r-4042900000-a6829224cb2bd938353c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 20V, Negative-QTOF	splash10-052r-7091300000-63ce354418d38e94a2cf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 40V, Negative-QTOF	splash10-0a4i-9250000000-a2a7ac43b9e5bf99dedc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 10V, Positive-QTOF	splash10-004i-0000900000-391c5d35225c1c4b8bf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 20V, Positive-QTOF	splash10-004i-0000900000-3727d19cfb97faf657c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 40V, Positive-QTOF	splash10-0ufr-1901400000-f210dc43a82077ff876c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 10V, Negative-QTOF	splash10-00di-0000900000-ac084c95f86e0627cc0b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 20V, Negative-QTOF	splash10-00di-0300900000-7ecff61566c834db910a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2''-acetylrhamnoside) 40V, Negative-QTOF	splash10-0fdo-2910200000-dc6c4ea0df9fd6ed36fd	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019395

KNApSAcK ID

C00005860

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14861224

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 3-(2''-acetylrhamnoside) (HMDB0039748)

MOL for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

3D MOL for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

3D SDF for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

3D-SDF for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

PDB for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

3D PDB for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

SMILES for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

INCHI for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

Structure for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

3D Structure for HMDB0039748 (Kaempferol 3-(2''-acetylrhamnoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra