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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:05:13 UTC

Update Date

2021-09-24 11:05:14 UTC

HMDB ID

HMDB0304608

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside

Description

kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside, also known as kaempferol 3-O-glucoside 7-O-rhamnoside, 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. kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on kaempferol 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside.

Structure

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


  Mrv1652309272007322D          

 42 46  0  0  0  0            999 V2000
10011.847210007.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10015.416510011.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10007.567010011.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.136310010.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.567010007.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.136310008.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.703510011.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.989110011.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.274710011.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.274710010.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.989010009.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.703510010.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 30  1  0  0  0  0
 21 29  1  0  0  0  0
  1 29  2  0  0  0  0
 30 22  2  0  0  0  0
M  END

HMDB0304608
     RDKit          3D
Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    8.4568    0.9944   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 72  1  0
M  END


  Mrv1652309272007322D          

 42 46  0  0  0  0            999 V2000
10011.847210007.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10013.273310007.8196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10014.705210007.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.838010006.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.838410005.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.274410005.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.663810005.9989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.274410008.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 12  1  0  0  0  0
 20 15  2  0  0  0  0
 18 21  2  0  0  0  0
  9  2  1  0  0  0  0
 16  4  1  0  0  0  0
 18  3  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  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
 27 28  1  0  0  0  0
 28  4  1  6  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 25  8  1  6  0  0  0
 26  7  1  1  0  0  0
 29 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 32 38  1  1  0  0  0
 35 37  1  6  0  0  0
 38 39  1  0  0  0  0
 31 32  1  0  0  0  0
 33 40  1  6  0  0  0
 34 41  1  1  0  0  0
 32 33  1  0  0  0  0
 36 42  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 42 30  1  0  0  0  0
 21 29  1  0  0  0  0
  1 29  2  0  0  0  0
 30 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304608

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

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

> <INCHI_KEY>
JYXSWDCPHRTYGU-RVCYDTIBSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.02976869440912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.0624281009999996

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556776212864888

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083349784459057

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.8953

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304608
     RDKit          3D
Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    8.4568    0.9944   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -0.0644   -0.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2011    0.5924   -0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.2829   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2376   -0.2824   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.0342   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -0.0864   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.1362   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    0.0771   -3.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.4299   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    0.6572   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.5940   -2.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.9493   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    1.1497   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    0.0699   -0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4348   -0.2900   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -1.5636   -1.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2328   -2.0254   -3.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.1524   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -1.5791   -0.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2706   -2.4607    0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -0.1640   -0.4495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0463    0.6104   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    0.4699    0.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5914    0.1892    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    0.9958    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    1.2934    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.0432    3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    1.3193    4.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.8678    4.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    2.1682    6.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    2.1297    3.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    1.8413    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.7638    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.4901   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.2563   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111   -1.7098   -0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5189   -2.4119    0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -1.6679    0.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1735   -0.8377    1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494   -0.9326    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7175   -1.8894   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4234    0.5705   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    1.8357   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    1.4402    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -0.6179   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    0.0093    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -0.3096   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.1324   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.8403    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -2.2579   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -2.0292   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997   -3.0653   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -1.6188   -4.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -1.9025   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -3.1788   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4896   -0.2443    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332    1.2729   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    1.5801    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    1.0019    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.6105    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.1086    5.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    1.4172    6.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    2.5717    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    2.0805    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.3112    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -2.1932   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -2.2830   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493   -2.6506    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -0.0718    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -0.3635    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -2.4280   -0.8368 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 36  6  1  0
 35 10  1  0
 24 15  1  0
 33 27  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
 15 50  1  1
 17 51  1  1
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 22 57  1  1
 23 58  1  0
 24 59  1  1
 25 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  1
 42 72  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8688.7818681.264   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8695.4448688.209   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8686.1188681.264   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8683.4558685.903   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8680.7928687.443   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8678.1218685.903   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8680.7928681.283   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8678.1218682.823   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8694.1138687.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8692.7808688.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8691.4468687.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8691.4468685.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8692.7808685.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8694.1138685.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8686.1178685.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8684.7838685.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8684.7838683.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8686.1178682.815   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8688.7808685.895   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8687.4468685.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8687.4468683.585   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8690.1138685.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8680.7898685.901   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8679.4568685.131   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8679.4568683.591   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8680.7898682.822   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8682.1238683.591   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8682.1238685.131   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8688.7788682.815   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8690.1138683.585   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0    8690.1028680.490   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0    8690.1028678.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8691.4448678.172   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8692.7778678.945   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8692.7778680.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8691.4448681.263   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0    8694.1168681.262   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0    8688.7648678.172   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0    8688.7658676.626   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8691.4468676.627   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0    8694.0398677.865   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0    8691.4468682.808   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    9                                                            
CONECT    3   18                                                            
CONECT    4   16   28                                                       
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   26                                                            
CONECT    8   25                                                            
CONECT    9   10   14    2                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   16   20                                                       
CONECT   16   15   17    4                                                  
CONECT   17   16   18                                                       
CONECT   18   17   21    3                                                  
CONECT   19   20   22                                                       
CONECT   20   21   19   15                                                  
CONECT   21   20   18   29                                                  
CONECT   22   19   12   30                                                  
CONECT   23   24   28    5                                                  
CONECT   24   23   25    6                                                  
CONECT   25   24   26    8                                                  
CONECT   26   25   27    7                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27    4                                                  
CONECT   29   30   21    1                                                  
CONECT   30   29   42   22                                                  
CONECT   31   36   32                                                       
CONECT   32   38   31   33                                                  
CONECT   33   40   32   34                                                  
CONECT   34   41   33   35                                                  
CONECT   35   36   37   34                                                  
CONECT   36   35   31   42                                                  
CONECT   37   35                                                            
CONECT   38   32   39                                                       
CONECT   39   38                                                            
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   36   30                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0304608
HETATM    1  C1  UNL     1       8.457   0.994  -1.008  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.389  -0.064  -0.833  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.201   0.592  -0.533  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.133  -0.283  -0.357  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.238  -0.282  -1.411  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.899  -0.034  -1.298  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.169  -0.086  -2.493  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.820   0.136  -2.553  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.129   0.077  -3.745  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.121   0.430  -1.388  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.240   0.657  -1.404  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.833   0.594  -2.506  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.919   0.949  -0.211  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.261   1.150  -0.333  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.199   0.070  -0.301  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.435  -0.290  -1.649  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.004  -1.564  -1.685  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.233  -2.025  -3.098  1.00  0.00           C  
HETATM   19  O7  UNL     1      -6.095  -1.152  -3.783  1.00  0.00           O  
HETATM   20  C13 UNL     1      -6.294  -1.579  -0.889  1.00  0.00           C  
HETATM   21  O8  UNL     1      -6.271  -2.461   0.182  1.00  0.00           O  
HETATM   22  C14 UNL     1      -6.636  -0.164  -0.449  1.00  0.00           C  
HETATM   23  O9  UNL     1      -7.046   0.610  -1.528  1.00  0.00           O  
HETATM   24  C15 UNL     1      -5.490   0.470   0.306  1.00  0.00           C  
HETATM   25  O10 UNL     1      -5.591   0.189   1.677  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.173   0.996   0.927  1.00  0.00           C  
HETATM   27  C17 UNL     1      -1.744   1.293   2.235  1.00  0.00           C  
HETATM   28  C18 UNL     1      -0.958   1.043   3.349  1.00  0.00           C  
HETATM   29  C19 UNL     1      -1.364   1.319   4.632  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.605   1.868   4.812  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.070   2.168   6.087  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.410   2.130   3.733  1.00  0.00           C  
HETATM   33  C22 UNL     1      -2.971   1.841   2.466  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.142   0.764   0.875  1.00  0.00           O  
HETATM   35  C23 UNL     1       0.809   0.490  -0.193  1.00  0.00           C  
HETATM   36  C24 UNL     1       2.188   0.256  -0.172  1.00  0.00           C  
HETATM   37  C25 UNL     1       5.611  -1.710  -0.136  1.00  0.00           C  
HETATM   38  O13 UNL     1       4.519  -2.412   0.372  1.00  0.00           O  
HETATM   39  C26 UNL     1       6.676  -1.668   0.948  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.174  -0.838   1.958  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.849  -0.933   0.331  1.00  0.00           C  
HETATM   42  O15 UNL     1       8.717  -1.889  -0.190  1.00  0.00           O  
HETATM   43  H1  UNL     1       9.423   0.571  -1.307  1.00  0.00           H  
HETATM   44  H2  UNL     1       8.118   1.836  -1.648  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.616   1.440   0.017  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.308  -0.618  -1.781  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.619   0.009   0.575  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.670  -0.310  -3.429  1.00  0.00           H  
HETATM   49  H7  UNL     1       0.611  -0.132  -4.591  1.00  0.00           H  
HETATM   50  H8  UNL     1      -3.785  -0.840   0.145  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.302  -2.258  -1.198  1.00  0.00           H  
HETATM   52  H10 UNL     1      -4.278  -2.029  -3.682  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.600  -3.065  -3.107  1.00  0.00           H  
HETATM   54  H12 UNL     1      -6.747  -1.619  -4.346  1.00  0.00           H  
HETATM   55  H13 UNL     1      -7.094  -1.903  -1.576  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.603  -3.179  -0.033  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.490  -0.244   0.247  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.733   1.273  -1.264  1.00  0.00           H  
HETATM   59  H17 UNL     1      -5.608   1.580   0.114  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.974   1.002   2.098  1.00  0.00           H  
HETATM   61  H19 UNL     1       0.032   0.610   3.248  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.725   1.109   5.493  1.00  0.00           H  
HETATM   63  H21 UNL     1      -3.586   1.417   6.568  1.00  0.00           H  
HETATM   64  H22 UNL     1      -4.405   2.572   3.913  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.613   2.080   1.660  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.686   0.311   0.765  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.978  -2.193  -1.046  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.778  -2.283  -0.302  1.00  0.00           H  
HETATM   69  H27 UNL     1       6.949  -2.651   1.333  1.00  0.00           H  
HETATM   70  H28 UNL     1       6.747  -0.072   2.136  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.386  -0.364   1.091  1.00  0.00           H  
HETATM   72  H30 UNL     1       8.225  -2.428  -0.837  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7    7   36
CONECT    7    8   48
CONECT    8    9   10   10
CONECT    9   49
CONECT   10   11   35
CONECT   11   12   12   13
CONECT   13   14   26   26
CONECT   14   15
CONECT   15   16   24   50
CONECT   16   17
CONECT   17   18   20   51
CONECT   18   19   52   53
CONECT   19   54
CONECT   20   21   22   55
CONECT   21   56
CONECT   22   23   24   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   60
CONECT   26   27   34
CONECT   27   28   28   33
CONECT   28   29   61
CONECT   29   30   30   62
CONECT   30   31   32
CONECT   31   63
CONECT   32   33   33   64
CONECT   33   65
CONECT   34   35
CONECT   35   36   36
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

HMDB0304608
     RDKit          3D
Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside
 72 76  0  0  0  0  0  0  0  0999 V2000
    8.4568    0.9944   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3893   -0.0644   -0.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2011    0.5924   -0.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.2829   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2376   -0.2824   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.0342   -1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -0.0864   -2.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    0.1362   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293    0.0771   -3.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.4299   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399    0.6572   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.5940   -2.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    0.9493   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    1.1497   -0.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    0.0699   -0.3011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4348   -0.2900   -1.6487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0036   -1.5636   -1.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2328   -2.0254   -3.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -1.1524   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -1.5791   -0.8892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2706   -2.4607    0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6358   -0.1640   -0.4495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0463    0.6104   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    0.4699    0.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5914    0.1892    1.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    0.9958    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    1.2934    2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.0432    3.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    1.3193    4.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.8678    4.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703    2.1682    6.0868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    2.1297    3.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9715    1.8413    2.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.7638    0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    0.4901   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.2563   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6111   -1.7098   -0.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5189   -2.4119    0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764   -1.6679    0.9478 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1735   -0.8377    1.9576 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494   -0.9326    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7175   -1.8894   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4234    0.5705   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    1.8357   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    1.4402    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076   -0.6179   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    0.0093    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702   -0.3096   -3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.1324   -4.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.8403    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -2.2579   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -2.0292   -3.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5997   -3.0653   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470   -1.6188   -4.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0942   -1.9025   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -3.1788   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4896   -0.2443    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332    1.2729   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    1.5801    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    1.0019    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.6105    3.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248    1.1086    5.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    1.4172    6.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    2.5717    3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    2.0805    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    0.3112    0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778   -2.1932   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782   -2.2830   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493   -2.6506    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -0.0718    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -0.3635    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2249   -2.4280   -0.8368 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 36  6  1  0
 35 10  1  0
 24 15  1  0
 33 27  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
 15 50  1  1
 17 51  1  1
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 22 57  1  1
 23 58  1  0
 24 59  1  1
 25 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 36 66  1  0
 37 67  1  6
 38 68  1  0
 39 69  1  1
 40 70  1  0
 41 71  1  1
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside	ChEBI
Kaempferol 3-O-glucoside 7-O-rhamnoside	ChEBI
7-[(6-Deoxy-a-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl b-D-glucopyranoside	Generator
7-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl β-D-glucopyranoside	Generator
Kaempferol 3-O-b-D-glucopyranosyl-7-O-a-L-rhamnopyranoside	Generator
Kaempferol 3-O-β-D-glucopyranosyl-7-O-α-L-rhamnopyranoside	Generator
3-O-beta-D-Glucosyl-7-O-alpha-L-rhamnosylkaempferol	PhytoBank
3-O-β-D-Glucosyl-7-O-α-L-rhamnosylkaempferol	PhytoBank
7-O-alpha-L-Rhamnosyl-3-O-beta-D-glucopyranosylkaempferol	PhytoBank
7-O-α-L-Rhamnosyl-3-O-β-D-glucopyranosylkaempferol	PhytoBank
Kaempferol 3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside	PhytoBank
Kaempferol 3-O-β-glucopyranosyl-7-O-α-rhamnopyranoside	PhytoBank
Kaempferol 3-O-glucoside-7-O-rhamnoside	PhytoBank
Kaempferol 3-O-beta-D-glucopyranoside 7-O-alpha-L-rhamnopyranoside	PhytoBank
Kaempferol 3-O-β-D-glucopyranoside 7-O-α-L-rhamnopyranoside	PhytoBank
Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside	PhytoBank
Kaempferol 3-O-β-glucopyranoside-7-O-α-rhamnopyranoside	PhytoBank
Kaempferol 3-glucoside-7-rhamnoside	PhytoBank
Kaempferol 3-glucosyl-7-rhamnoside	PhytoBank
Kaempferol 3-beta-D-gluco-7-alpha-L-rhamnoside	PhytoBank
Kaempferol 3-β-D-gluco-7-α-L-rhamnoside	PhytoBank
Kaempferol 7-O-rhamnosyl-3-O-glucoside	PhytoBank
Kaempferol 7-O-alpha-L-rhamnopyranoside 3-O-beta-D-glucopyranoside	PhytoBank
Kaempferol 7-O-α-L-rhamnopyranoside 3-O-β-D-glucopyranoside	PhytoBank
Kaempferol 7-rhamno-3-glucoside	PhytoBank
Kaempferol-3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside	PhytoBank
Kaempferol-3-O-β-D-glucopyranosyl-7-O-α-L-rhamnopyranoside	PhytoBank
Kaempferol-7-O-alpha-L-rhamnopyranosyl-3-O-beta-D-glucopyranoside	PhytoBank
Kaempferol-7-O-α-L-rhamnopyranosyl-3-O-β-D-glucopyranoside	PhytoBank

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.522

Monoisotopic Molecular Weight

594.158470266

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:68882 )
alpha-L-rhamnoside (CHEBI:68882 )
kaempferol O-glucoside (CHEBI:68882 )

Ontology

Not Available

Mundu (FooDB: FOOD00897)

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	-0.18	ALOGPS
logP	-1.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.08	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	57.03 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]+	230.321	32859911
AllCCS	[M+H-H2O]+	229.012	32859911
AllCCS	[M+Na]+	231.831	32859911
AllCCS	[M+NH4]+	231.499	32859911
AllCCS	[M-H]-	224.957	32859911
AllCCS	[M+Na-2H]-	227.003	32859911
AllCCS	[M+HCOO]-	229.391	32859911
DeepCCS	[M+H]+	222.684	30932474
DeepCCS	[M-H]-	220.859	30932474
DeepCCS	[M-2H]-	254.732	30932474
DeepCCS	[M+Na]+	228.506	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 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 10V, Positive-QTOF	splash10-00ls-0020940000-152be68c0c9c9915445f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 20V, Positive-QTOF	splash10-000i-0190600000-36705d8ceb82dbae9f85	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 40V, Positive-QTOF	splash10-000i-1390200000-3b0e1393af3dad7896ed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 10V, Negative-QTOF	splash10-002f-2302980000-5d39d1814d9a42563277	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 20V, Negative-QTOF	splash10-01u0-2321920000-6327b7fdeb7dad56e4d5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 40V, Negative-QTOF	splash10-003r-4393200000-e7fb67dd4cca0215a385	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 10V, Negative-QTOF	splash10-0006-0000090000-d429407c55c06e0fc931	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 20V, Negative-QTOF	splash10-000x-0000590000-e31f0df1c9bac71fbf3b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 40V, Negative-QTOF	splash10-001i-0000900000-859e5581761afff8c4e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 10V, Positive-QTOF	splash10-001i-0000920000-b79bbf42cd3de726bb3c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 20V, Positive-QTOF	splash10-001k-0000990000-8899639ff6650a87219c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside 40V, Positive-QTOF	splash10-001i-0000900000-fa0a1381502338409394	2021-10-22	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

FDB093558

KNApSAcK ID

Not Available

Chemspider ID

10242552

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

68882

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside (HMDB0304608)

MOL for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

3D MOL for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

3D SDF for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

3D-SDF for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

PDB for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

3D PDB for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

SMILES for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

INCHI for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

Structure for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

3D Structure for HMDB0304608 (Kaempferol 3-O-beta-glucopyranoside-7-O-alpha-rhamnopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra