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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:02:06 UTC

Update Date

2021-09-23 20:02:06 UTC

HMDB ID

HMDB0302715

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl

Description

Kaempferol 7-o-beta-d-glucoside-o-alpha-l-rhamnosyl is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 7-o-beta-d-glucoside-o-alpha-l-rhamnosyl is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 7-o-beta-d-glucoside-o-alpha-l-rhamnosyl can be found in lentils, which makes kaempferol 7-o-beta-d-glucoside-o-alpha-l-rhamnosyl a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220392D          

 42 46  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9781    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 35 21  1  1  0  0  0
 34 42  1  6  0  0  0
M  END

HMDB0302715
     RDKit          3D
Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.2626    1.4121    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    0.8692    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3783   -0.3067    0.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1666    0.5358    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.9119    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    1.4499    3.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    0.7272    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 70  1  0
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 42 72  1  0
M  END


  Mrv0541 02241220392D          

 42 46  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6926    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9781    1.2836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9781    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 20  1  0  0  0  0
  9 19  1  0  0  0  0
 27 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
  2 39  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 35 21  1  1  0  0  0
 34 42  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302715

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-24(42-27-22(36)19(33)17(31)15(8-28)41-27)21(35)23(37)26(38-9)39-12-6-13(30)16-14(7-12)40-25(20(34)18(16)32)10-2-4-11(29)5-3-10/h2-7,9,15,17,19,21-24,26-31,33-37H,8H2,1H3/t9-,15+,17+,19-,21-,22+,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
RYLUXBBORJVNNZ-NSFRTSHWSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.95737811410098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.5321289866666661

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.713963370001313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.00557536207707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575127186

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
137.8953

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302715
     RDKit          3D
Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.2626    1.4121    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    0.8692    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0989    0.6075   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.3067    0.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9060   -0.3618   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    0.0058    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.5358    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.9119    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    1.4499    3.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    0.7272    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438    1.0744    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    1.5612    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    0.9004    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402    1.2669    1.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304    0.3626    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    0.1202   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2375    0.4511   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2841    0.1768   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0399   -0.4192   -2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0886   -0.6979   -3.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7439   -0.7496   -2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7049   -0.4852   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.0386   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    0.1937    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.1561   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -1.6646    0.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4844   -1.9966    1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -1.4825   -0.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9705   -2.7106   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.4061    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4205   -0.2645   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -0.5444    0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    0.6130    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    1.0464   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2113    1.9894   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    2.4538   -2.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300    0.0185   -1.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7728   -0.4497   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960   -1.1810   -1.3167 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7191   -0.8784   -2.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -1.6641    0.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3002   -2.0064    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.5758    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.8598    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    2.1418    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.6555   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.0440    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    0.6995    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    1.5910    4.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926    1.6694    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5065    0.9183    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3058    0.4371   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3518    0.0148   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -1.2170   -3.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -0.7543   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.5753   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -2.4366   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -2.9508    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -1.1679   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.9707    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -0.7299    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.8549    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.7186    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    2.8149   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    1.3902   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    2.5250   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416    0.4904   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2961    0.3175    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -2.0179   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -1.2459   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -2.5480   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -1.7552    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30  2  1  0
 41 32  1  0
 25  6  1  0
 24 10  1  0
 22 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  1
  7 48  1  0
  9 49  1  0
 14 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  6
 29 60  1  0
 30 61  1  1
 32 62  1  1
 34 63  1  1
 35 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.291   5.476   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.625   4.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.625   3.166   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.291   2.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.957   3.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.957   4.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.624   5.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.624   2.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.290   3.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.290   4.706   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.956   5.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.623   7.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.956   7.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.623   4.706   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.289   5.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289   7.016   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.624   0.856   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.291   0.856   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -23.961   2.396   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -25.294   1.626   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -25.294   0.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -23.961  -0.684   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.627   0.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.627   1.626   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -21.293  -0.684   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -23.961  -2.224   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -26.628  -0.684   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -26.628   2.396   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -27.962   1.626   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   19                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   20                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19    9                                                            
CONECT   20   16                                                            
CONECT   21   27   35                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   21   22   26                                                  
CONECT   28   26                                                            
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   21                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39    2   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   34                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0302715
HETATM    1  C1  UNL     1       2.263   1.412   1.502  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.349   0.869   0.103  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.099   0.608  -0.448  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.378  -0.307   0.344  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.906  -0.362  -0.189  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.097   0.006   0.384  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.167   0.536   1.635  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.377   0.912   2.227  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.420   1.450   3.504  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.524   0.727   1.493  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.744   1.074   2.017  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.787   1.561   3.171  1.00  0.00           O  
HETATM   13  C9  UNL     1      -6.939   0.900   1.300  1.00  0.00           C  
HETATM   14  O5  UNL     1      -8.140   1.267   1.877  1.00  0.00           O  
HETATM   15  C10 UNL     1      -6.830   0.363   0.039  1.00  0.00           C  
HETATM   16  C11 UNL     1      -7.972   0.120  -0.827  1.00  0.00           C  
HETATM   17  C12 UNL     1      -9.237   0.451  -0.473  1.00  0.00           C  
HETATM   18  C13 UNL     1     -10.284   0.177  -1.354  1.00  0.00           C  
HETATM   19  C14 UNL     1     -10.040  -0.419  -2.564  1.00  0.00           C  
HETATM   20  O6  UNL     1     -11.089  -0.698  -3.456  1.00  0.00           O  
HETATM   21  C15 UNL     1      -8.744  -0.750  -2.910  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.705  -0.485  -2.051  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.624   0.039  -0.432  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.509   0.194   0.220  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.302  -0.156  -0.310  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.076  -1.665   0.282  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.484  -1.997   1.572  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.325  -1.483  -0.558  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.971  -2.711  -0.604  1.00  0.00           O  
HETATM   30  C21 UNL     1       3.131  -0.406   0.113  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.420  -0.264  -0.368  1.00  0.00           O  
HETATM   32  C22 UNL     1       5.416  -0.544   0.561  1.00  0.00           C  
HETATM   33  O11 UNL     1       6.105   0.613   0.793  1.00  0.00           O  
HETATM   34  C23 UNL     1       6.975   1.046  -0.156  1.00  0.00           C  
HETATM   35  C24 UNL     1       6.211   1.989  -1.099  1.00  0.00           C  
HETATM   36  O12 UNL     1       7.097   2.454  -2.095  1.00  0.00           O  
HETATM   37  C25 UNL     1       7.630   0.018  -1.011  1.00  0.00           C  
HETATM   38  O13 UNL     1       8.773  -0.450  -0.321  1.00  0.00           O  
HETATM   39  C26 UNL     1       6.796  -1.181  -1.317  1.00  0.00           C  
HETATM   40  O14 UNL     1       5.719  -0.878  -2.128  1.00  0.00           O  
HETATM   41  C27 UNL     1       6.248  -1.664   0.034  1.00  0.00           C  
HETATM   42  O15 UNL     1       7.300  -2.006   0.878  1.00  0.00           O  
HETATM   43  H1  UNL     1       2.487   0.576   2.227  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.280   1.860   1.747  1.00  0.00           H  
HETATM   45  H3  UNL     1       3.087   2.142   1.635  1.00  0.00           H  
HETATM   46  H4  UNL     1       2.799   1.656  -0.538  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.333   0.044   1.392  1.00  0.00           H  
HETATM   48  H6  UNL     1      -1.307   0.699   2.244  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.583   1.591   4.054  1.00  0.00           H  
HETATM   50  H8  UNL     1      -8.193   1.669   2.793  1.00  0.00           H  
HETATM   51  H9  UNL     1      -9.506   0.918   0.443  1.00  0.00           H  
HETATM   52  H10 UNL     1     -11.306   0.437  -1.083  1.00  0.00           H  
HETATM   53  H11 UNL     1     -11.352   0.015  -4.147  1.00  0.00           H  
HETATM   54  H12 UNL     1      -8.519  -1.217  -3.850  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.686  -0.754  -2.342  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.229  -0.575  -1.295  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.394  -2.437  -0.141  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.323  -2.951   1.777  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.981  -1.168  -1.580  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.158  -2.971   0.337  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.244  -0.730   1.174  1.00  0.00           H  
HETATM   62  H20 UNL     1       4.984  -0.855   1.546  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.779   1.719   0.282  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.746   2.815  -0.551  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.456   1.390  -1.640  1.00  0.00           H  
HETATM   66  H24 UNL     1       7.978   2.525  -1.665  1.00  0.00           H  
HETATM   67  H25 UNL     1       8.042   0.490  -1.935  1.00  0.00           H  
HETATM   68  H26 UNL     1       9.296   0.317   0.039  1.00  0.00           H  
HETATM   69  H27 UNL     1       7.386  -2.018  -1.711  1.00  0.00           H  
HETATM   70  H28 UNL     1       5.899  -1.246  -3.029  1.00  0.00           H  
HETATM   71  H29 UNL     1       5.649  -2.548  -0.169  1.00  0.00           H  
HETATM   72  H30 UNL     1       7.048  -1.755   1.786  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   30   46
CONECT    3    4
CONECT    4    5   26   47
CONECT    5    6
CONECT    6    7    7   25
CONECT    7    8   48
CONECT    8    9   10   10
CONECT    9   49
CONECT   10   11   24
CONECT   11   12   12   13
CONECT   13   14   15   15
CONECT   14   50
CONECT   15   16   23
CONECT   16   17   17   22
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   21
CONECT   20   53
CONECT   21   22   22   54
CONECT   22   55
CONECT   23   24
CONECT   24   25   25
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   30   59
CONECT   29   60
CONECT   30   31   61
CONECT   31   32
CONECT   32   33   41   62
CONECT   33   34
CONECT   34   35   37   63
CONECT   35   36   64   65
CONECT   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0302715
     RDKit          3D
Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl
 72 76  0  0  0  0  0  0  0  0999 V2000
    2.2626    1.4121    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    0.8692    0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0989    0.6075   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783   -0.3067    0.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9060   -0.3618   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    0.0058    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666    0.5358    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.9119    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199    1.4499    3.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    0.7272    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7438    1.0744    2.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7873    1.5612    3.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386    0.9004    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1402    1.2669    1.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304    0.3626    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9717    0.1202   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2375    0.4511   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2841    0.1768   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0399   -0.4192   -2.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0886   -0.6979   -3.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7439   -0.7496   -2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7049   -0.4852   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.0386   -0.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    0.1937    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -0.1561   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -1.6646    0.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4844   -1.9966    1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -1.4825   -0.5576 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9705   -2.7106   -0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.4061    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4205   -0.2645   -0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -0.5444    0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    0.6130    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    1.0464   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2113    1.9894   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    2.4538   -2.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6300    0.0185   -1.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7728   -0.4497   -0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960   -1.1810   -1.3167 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7191   -0.8784   -2.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -1.6641    0.0340 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3002   -2.0064    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    0.5758    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    1.8598    1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    2.1418    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.6555   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332    0.0440    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    0.6995    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    1.5910    4.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1926    1.6694    2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5065    0.9183    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3058    0.4371   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3518    0.0148   -4.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5187   -1.2170   -3.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -0.7543   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -0.5753   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -2.4366   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -2.9508    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -1.1679   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -2.9707    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -0.7299    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.8549    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.7186    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    2.8149   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    1.3902   -1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9778    2.5250   -1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0416    0.4904   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2961    0.3175    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3862   -2.0179   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -1.2459   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -2.5480   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484   -1.7552    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
  4 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 30  2  1  0
 41 32  1  0
 25  6  1  0
 24 10  1  0
 22 16  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  6
  4 47  1  1
  7 48  1  0
  9 49  1  0
 14 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 25 56  1  0
 26 57  1  6
 27 58  1  0
 28 59  1  6
 29 60  1  0
 30 61  1  1
 32 62  1  1
 34 63  1  1
 35 64  1  0
 35 65  1  0
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  6
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 7-O-b-D-glucoside-O-a-L-rhamnosyl	Generator
Kaempferol 7-O-β-D-glucoside-O-α-L-rhamnosyl	Generator

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H30O15/c1-9-24(42-27-22(36)19(33)17(31)15(8-28)41-27)21(35)23(37)26(38-9)39-12-6-13(30)16-14(7-12)40-25(20(34)18(16)32)10-2-4-11(29)5-3-10/h2-7,9,15,17,19,21-24,26-31,33-37H,8H2,1H3/t9-,15+,17+,19-,21-,22+,23+,24-,26-,27-/m0/s1

InChI Key

RYLUXBBORJVNNZ-NSFRTSHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Disaccharide
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Lentils (FooDB: FOOD00098)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.14	ALOGPS
logP	-0.53	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.9 m³·mol⁻¹	ChemAxon
Polarizability	56.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	230.241	32859911
AllCCS	[M+H-H2O]+	228.985	32859911
AllCCS	[M+Na]+	231.687	32859911
AllCCS	[M+NH4]+	231.369	32859911
AllCCS	[M-H]-	224.318	32859911
AllCCS	[M+Na-2H]-	226.515	32859911
AllCCS	[M+HCOO]-	229.067	32859911
DeepCCS	[M+H]+	220.526	30932474
DeepCCS	[M-H]-	218.63	30932474
DeepCCS	[M-2H]-	252.413	30932474
DeepCCS	[M+Na]+	226.326	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 10V, Positive-QTOF	splash10-00kr-0190550000-bfd0b8160535db8f004a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 20V, Positive-QTOF	splash10-00kr-0190200000-c8d234df9ddd94e357a4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 40V, Positive-QTOF	splash10-00kr-0390000000-d899fe470249f6366d31	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 10V, Negative-QTOF	splash10-000l-2291470000-4d61d900d41408b50dec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 20V, Negative-QTOF	splash10-000i-1290310000-a1f88ecb99ccc119c0d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 40V, Negative-QTOF	splash10-000i-2290000000-33c517262bc3ae904a78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 10V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 20V, Positive-QTOF	splash10-0002-0000090000-037702bf09f4b4700414	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 40V, Positive-QTOF	splash10-03xs-2000940000-e547822e40a557894008	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 10V, Negative-QTOF	splash10-0006-0000090000-27b04af33dcc6ac8377c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 20V, Negative-QTOF	splash10-0006-0000590000-ec66ba86d3b734d1172e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl 40V, Negative-QTOF	splash10-00kf-3300950000-963dadb2692a0b4417e4	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005908

KNApSAcK ID

Not Available

Chemspider ID

59696383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl (HMDB0302715)

MOL for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

3D MOL for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

3D SDF for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

3D-SDF for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

PDB for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

3D PDB for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

SMILES for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

INCHI for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

Structure for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

3D Structure for HMDB0302715 (Kaempferol 7-O-beta-D-glucoside-O-alpha-L-rhamnosyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra