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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:23:18 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040803

Secondary Accession Numbers

HMDB40803

Metabolite Identification

Common Name

Kaempferide 3-rhamnoside

Description

Kaempferide 3-rhamnoside 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. Kaempferide 3-rhamnoside has been detected, but not quantified in, several different foods, such as green tea, alcoholic beverages, teas (Camellia sinensis), black tea, and herbal tea. This could make kaempferide 3-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferide 3-rhamnoside.

Structure

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


  Mrv0541 05061312082D          

 32 35  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
    5.0013    2.0625    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
    2.8579    0.0000    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
    4.2868    0.8250    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
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   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
    4.2868   -2.4750    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
    2.1434   -2.8875    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  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29 12  1  0  0  0  0
 30  9  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0040803
     RDKit          3D
Kaempferide 3-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.8425    5.9001    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    4.9262    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5685    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.6626   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.3224   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    0.8320    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.6150    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.3394    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.6302    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -3.2838    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -4.6446    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -5.3334    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -5.3871    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -4.7296    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -5.4868    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -3.3541    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -2.6720    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -3.2698    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.2431    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.6775    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.1009    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.0153   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    1.7938   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    2.7990    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.9931   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.9761    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -0.4289   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.4081   -2.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -1.1290   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.6493   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.7103    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    3.0840    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    5.6116    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    6.8612    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    6.0297   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    3.0404   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.6122   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -2.7020    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -5.5932    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -6.4776    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -5.4046    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.1983    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    2.3713   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    3.7981    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    2.4177    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.9628    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    1.4562   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.3333    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -0.9811   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.2821   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -1.9263    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.2162   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.3912    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    3.7343    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 19  7  2  0
 29 21  1  0
 16  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv0541 05061312082D          

 32 35  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
    5.0013    2.0625    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
    2.8579    0.0000    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
    4.2868    0.8250    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
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   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
    4.2868   -2.4750    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
    2.1434   -2.8875    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  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 20  2  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  2  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29  2  1  0  0  0  0
 29 12  1  0  0  0  0
 30  9  1  0  0  0  0
 30 22  1  0  0  0  0
 31 14  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040803

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3

> <INCHI_KEY>
NUFNGCDVYZKSKE-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.682207076582564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.3515340483333333

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.107732171066006

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.43729942805962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
110.2332

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040803
     RDKit          3D
Kaempferide 3-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.8425    5.9001    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    4.9262    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5685    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.6626   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.3224   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    0.8320    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.6150    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.3394    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.6302    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -3.2838    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -4.6446    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -5.3334    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -5.3871    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -4.7296    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -5.4868    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -3.3541    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -2.6720    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -3.2698    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.2431    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.6775    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.1009    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.0153   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    1.7938   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    2.7990    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.9931   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.9761    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -0.4289   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.4081   -2.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -1.1290   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.6493   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.7103    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    3.0840    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    5.6116    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    6.8612    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    6.0297   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    3.0404   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.6122   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -2.7020    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -5.5932    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -6.4776    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -5.4046    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.1983    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    2.3713   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    3.7981    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    2.4177    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.9628    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    1.4562   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.3333    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -0.9811   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.2821   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -1.9263    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.2162   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.3912    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    3.7343    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 19  7  2  0
 29 21  1  0
 16  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  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       9.336   3.850   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -5.390   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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   29                                                            
CONECT    3    5   10                                                       
CONECT    4    6   10                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   11   13                                                       
CONECT    8   11   14                                                       
CONECT    9    1   16   30                                                  
CONECT   10    3    4   20                                                  
CONECT   11    7    8   23                                                  
CONECT   12    5    6   29                                                  
CONECT   13    7   15   24                                                  
CONECT   14    8   15   31                                                  
CONECT   15   13   14   17                                                  
CONECT   16    9   18   25                                                  
CONECT   17   15   21   26                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   22   28                                                  
CONECT   20   10   21   31                                                  
CONECT   21   17   20   32                                                  
CONECT   22   19   30   32                                                  
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29    2   12                                                       
CONECT   30    9   22                                                       
CONECT   31   14   20                                                       
CONECT   32   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0040803
HETATM    1  C1  UNL     1       1.843   5.900   0.541  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.713   4.926   0.052  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.423   3.568   0.052  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.331   2.663  -0.448  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.045   1.322  -0.449  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.829   0.832   0.053  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.620  -0.615   0.090  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.747  -1.339   0.099  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.821  -2.630   0.130  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.051  -3.284   0.136  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.108  -4.645   0.169  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.320  -5.333   0.177  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.967  -5.387   0.196  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.728  -4.730   0.189  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.612  -5.487   0.215  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.646  -3.354   0.156  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.459  -2.672   0.146  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.622  -3.270   0.168  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.407  -1.243   0.110  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.743  -0.678   0.089  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.916  -0.101   0.068  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.948   1.015  -0.783  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.074   1.794  -0.573  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.875   2.799   0.543  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.305   0.993  -0.278  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.614   0.976   1.089  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.260  -0.429  -0.754  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.545  -0.408  -2.124  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.958  -1.129  -0.461  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.492  -1.649  -1.663  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.939   1.710   0.544  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.249   3.084   0.537  1.00  0.00           C  
HETATM   33  H1  UNL     1       1.571   5.612   1.586  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.416   6.861   0.658  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.966   6.030  -0.115  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.261   3.040  -0.832  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.750   0.612  -0.838  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.945  -2.702   0.116  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.817  -5.593   1.015  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.969  -6.478   0.224  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.338  -5.405   0.221  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.256   0.198   1.103  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.249   2.371  -1.502  1.00  0.00           H  
HETATM   44  H12 UNL     1      -2.570   3.798   0.133  1.00  0.00           H  
HETATM   45  H13 UNL     1      -2.162   2.418   1.308  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.843   2.963   1.051  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.208   1.456  -0.773  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.360   0.333   1.195  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.079  -0.981  -0.248  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.988   0.282  -2.605  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.039  -1.926   0.278  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.626  -1.216  -1.914  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.025   1.391   0.980  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.492   3.734   0.944  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   38
CONECT   11   12   13   13
CONECT   12   39
CONECT   13   14   40
CONECT   14   15   16   16
CONECT   15   41
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21
CONECT   21   22   29   42
CONECT   22   23
CONECT   23   24   25   43
CONECT   24   44   45   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   51
CONECT   30   52
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0040803
     RDKit          3D
Kaempferide 3-rhamnoside
 54 57  0  0  0  0  0  0  0  0999 V2000
    1.8425    5.9001    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    4.9262    0.0521 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5685    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    2.6626   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.3224   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    0.8320    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.6150    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465   -1.3394    0.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -2.6302    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -3.2838    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -4.6446    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -5.3334    0.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -5.3871    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -4.7296    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -5.4868    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -3.3541    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594   -2.6720    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -3.2698    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -1.2431    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -0.6775    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.1009    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.0153   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    1.7938   -0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    2.7990    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051    0.9931   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.9761    1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2595   -0.4289   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -0.4081   -2.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -1.1290   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -1.6493   -1.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.7103    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    3.0840    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    5.6116    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    6.8612    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    6.0297   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613    3.0404   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.6122   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447   -2.7020    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8173   -5.5932    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -6.4776    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -5.4046    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.1983    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490    2.3713   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    3.7981    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    2.4177    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.9628    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076    1.4562   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.3333    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -0.9811   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    0.2821   -2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -1.9263    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.2162   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.3912    0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916    3.7343    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 19  7  2  0
 29 21  1  0
 16  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
Kaempferol 4'-methyl ether 3-rhamnoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.4041

Monoisotopic Molecular Weight

446.121296924

IUPAC Name

5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

148435-12-5

SMILES

COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3

InChI Key

NUFNGCDVYZKSKE-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
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
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: HMDB0040803)
Cytoplasm (HMDB: HMDB0040803)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040803)

Source

Exogenous

Exogenous (HMDB: HMDB0040803)

Food

Food (HMDB: HMDB0040803)

Tea

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040803)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040803)

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	1.45	ALOGPS
logP	1.35	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.23 m³·mol⁻¹	ChemAxon
Polarizability	43.68 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]+	197.579	30932474
DeepCCS	[M-H]-	195.201	30932474
DeepCCS	[M-2H]-	228.524	30932474
DeepCCS	[M+Na]+	203.707	30932474
AllCCS	[M+H]+	204.7	32859911
AllCCS	[M+H-H2O]+	202.2	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.7	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	203.5	32859911
AllCCS	[M+HCOO]-	204.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.91 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8027 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2395.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	457.5 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	468.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	146.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	812.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	472.1 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	1414.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	303.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	200.7 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	58.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferide 3-rhamnoside	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	5541.1	Standard polar	33892256
Kaempferide 3-rhamnoside	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	4035.6	Standard non polar	33892256
Kaempferide 3-rhamnoside	COC1=CC=C(C=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1	4127.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferide 3-rhamnoside,1TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4053.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4037.8	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4040.4	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4050.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4075.4	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3941.0	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3983.8	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3930.8	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3948.4	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3940.8	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3912.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3900.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3933.7	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3934.0	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3922.7	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3854.0	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3829.1	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3830.7	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3836.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3816.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3819.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3876.7	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3840.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3816.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3801.3	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,4TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3800.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,4TMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3786.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,4TMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3790.1	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,4TMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3773.4	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,4TMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3772.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,5TMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3736.7	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4329.3	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4312.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4308.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4298.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,1TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4322.9	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4442.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4468.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4414.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4420.3	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4413.5	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4410.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4383.0	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4392.1	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4415.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,2TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4380.4	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #1	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4554.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #10	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4509.1	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #2	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4506.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #3	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4490.6	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #4	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4482.1	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #5	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4460.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #6	COC1=CC=C(C2=C(OC3OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4488.9	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #7	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4531.8	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #8	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4468.2	Semi standard non polar	33892256
Kaempferide 3-rhamnoside,3TBDMS,isomer #9	COC1=CC=C(C2=C(OC3OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4437.6	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 - Kaempferide 3-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9103300000-e405fe54f680c94fb00f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferide 3-rhamnoside GC-MS (3 TMS) - 70eV, Positive	splash10-0002-7710119000-61d0489aed88ea5d1046	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferide 3-rhamnoside 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 - Kaempferide 3-rhamnoside 10V, Positive-QTOF	splash10-0udj-0138900000-a50602bb3437e03466ac	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 20V, Positive-QTOF	splash10-0udi-0269000000-dfef01b9192a55e893ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 40V, Positive-QTOF	splash10-0zni-2892000000-3698ace4cd90bab9db3f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 10V, Negative-QTOF	splash10-0002-1251900000-e1873e170126e626bc02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 20V, Negative-QTOF	splash10-0002-1290200000-a608a5857f60efcc5de6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 40V, Negative-QTOF	splash10-001j-4490000000-c36b4703c196ac53faef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 10V, Positive-QTOF	splash10-0002-0000900000-99c79461d49cc9bfd1fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 20V, Positive-QTOF	splash10-0002-0000900000-4da8ca5fb6127f61254d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 40V, Positive-QTOF	splash10-0udi-1901400000-863ff9967af9ce36ac6c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 10V, Negative-QTOF	splash10-0002-0000900000-84c742bde9c0f845bef0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 20V, Negative-QTOF	splash10-0f6t-0300900000-59224e55ecefc642e0b8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferide 3-rhamnoside 40V, Negative-QTOF	splash10-0zg0-1910200000-12d05caa4126b7a230c1	2021-09-24	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

FDB020619

KNApSAcK ID

C00005288

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

74978151

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 Kaempferide 3-rhamnoside (HMDB0040803)

MOL for HMDB0040803 (Kaempferide 3-rhamnoside)

3D MOL for HMDB0040803 (Kaempferide 3-rhamnoside)

3D SDF for HMDB0040803 (Kaempferide 3-rhamnoside)

3D-SDF for HMDB0040803 (Kaempferide 3-rhamnoside)

PDB for HMDB0040803 (Kaempferide 3-rhamnoside)

3D PDB for HMDB0040803 (Kaempferide 3-rhamnoside)

SMILES for HMDB0040803 (Kaempferide 3-rhamnoside)

INCHI for HMDB0040803 (Kaempferide 3-rhamnoside)

Structure for HMDB0040803 (Kaempferide 3-rhamnoside)

3D Structure for HMDB0040803 (Kaempferide 3-rhamnoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra