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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 20:01:40 UTC

Update Date

2021-09-23 20:01:40 UTC

HMDB ID

HMDB0302714

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-rutinosyl 7-O-beta-glucoside

Description

Kaempferol 3-rutinosyl 7-o-beta-glucoside 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 3-rutinosyl 7-o-beta-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-rutinosyl 7-o-beta-glucoside can be found in lentils, which makes kaempferol 3-rutinosyl 7-o-beta-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220422D          

 53 58  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
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.1190    4.1711    0.0000 O   0  0  0  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
   -6.4061   -3.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061   -4.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6916   -4.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9772   -4.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9771   -3.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6916   -2.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6915   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -4.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -5.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206   -4.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2625   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5480   -0.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2625    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  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    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    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
  -12.1216    2.5211    0.0000 O   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 19  1  0  0  0  0
  9 38  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 42 27  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  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  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 33 42  1  1  0  0  0
 48 20  1  1  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  1  0  0  0
 45 51  1  6  0  0  0
 44 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0302714
     RDKit          3D
Kaempferol 3-rutinosyl 7-O-beta-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.5790    2.1233    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031    2.8104    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5019    3.1065    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    2.2310   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9994    2.3169   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.4342   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    0.6061   -0.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4455   -0.0758   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7717    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9975   -1.7127   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.7477   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -2.6754    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -3.8214    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.5312    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -5.6534    2.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -6.1223    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -7.2542    3.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -5.4240    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -4.2788    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -2.5608    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -1.6098    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -1.5874    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.5915   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -0.6070    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4479    0.3461   -0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0465    1.0674    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5855    2.2150    0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0038    3.2018    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5301    4.3193    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7823    1.8389   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6757    2.3021   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957    0.3385   -0.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2351   -0.2282    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761   -0.2470   -1.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4346    0.0661   -2.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    0.3443   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.3869   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.3477   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.6208   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.7043   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.1409   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -1.4103    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2341   -0.4844    2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.7639    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702   -2.2303   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.3977    0.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3223   -0.1079    1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    2.6781   -2.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0722    1.8508   -3.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    2.6119   -1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4209    1.7578   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954    2.0996   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0086    2.3073    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    1.0288    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    2.4695    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.4186    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    3.8157    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.2451   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.6911   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.9806   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.2476    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.1139    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -4.1858    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -6.2060    3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -7.2174    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -5.7802    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -3.7773    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -2.3442    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936    1.1193   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329    2.7509   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7175    2.7206    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792    3.5331    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3363    4.5943    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895    2.2173   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    2.4314   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6993    0.0942   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7777    0.3750    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487   -1.3299   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854    0.7047   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256    1.1481   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.5938   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -2.2247    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.0034    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724   -2.4309    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -2.8570   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.6148   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    0.7860    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    3.7046   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.8858   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    3.6340   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.9556   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    1.0118   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    3.2991    0.2666 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
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  9 42  1  0
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 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
 32 76  1  6
 33 77  1  0
 34 78  1  6
 35 79  1  0
 36 80  1  0
 38 81  1  0
 42 82  1  1
 43 83  1  0
 44 84  1  1
 45 85  1  0
 46 86  1  6
 47 87  1  0
 48 88  1  6
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  6
 53 93  1  0
M  END


  Mrv0541 02241220422D          

 53 58  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
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -2.1190    4.1711    0.0000 O   0  0  0  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
   -6.4061   -3.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4061   -4.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6916   -4.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9772   -4.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9771   -3.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6916   -2.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6915   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -4.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917   -5.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1206   -4.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2625   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5480   -0.7789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5480    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2625    0.4587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  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    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    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
  -12.1216    2.5211    0.0000 O   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 19  1  0  0  0  0
  9 38  1  0  0  0  0
  2 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 42 27  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  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  1  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 33 42  1  1  0  0  0
 48 20  1  1  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  1  0  0  0
 45 51  1  6  0  0  0
 44 52  1  1  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302714

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1

> <INCHI_KEY>
SCEPATPTKMFDSR-QDSFYBSMSA-N

> <FORMULA>
C33H40O20

> <MOLECULAR_WEIGHT>
756.6587

> <EXACT_MASS>
756.21129372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
72.33951492573414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-2.833263746666666

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737944361410142

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101991317808848

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
170.3086

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302714
     RDKit          3D
Kaempferol 3-rutinosyl 7-O-beta-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.5790    2.1233    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031    2.8104    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5019    3.1065    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    2.2310   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9994    2.3169   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.4342   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    0.6061   -0.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4455   -0.0758   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7717    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9975   -1.7127   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.7477   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -2.6754    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -3.8214    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.5312    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -5.6534    2.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -6.1223    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -7.2542    3.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -5.4240    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -4.2788    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -2.5608    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -1.6098    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -1.5874    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.5915   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -0.6070    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4479    0.3461   -0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0465    1.0674    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5855    2.2150    0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0038    3.2018    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5301    4.3193    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7823    1.8389   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6757    2.3021   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957    0.3385   -0.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2351   -0.2282    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761   -0.2470   -1.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4346    0.0661   -2.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    0.3443   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.3869   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.3477   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.6208   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.7043   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.1409   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -1.4103    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2341   -0.4844    2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.7639    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702   -2.2303   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.3977    0.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3223   -0.1079    1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    2.6781   -2.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0722    1.8508   -3.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    2.6119   -1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4209    1.7578   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954    2.0996   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0086    2.3073    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    1.0288    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    2.4695    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.4186    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    3.8157    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.2451   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.6911   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.9806   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.2476    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.1139    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -4.1858    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -6.2060    3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -7.2174    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -5.7802    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -3.7773    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -2.3442    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936    1.1193   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329    2.7509   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7175    2.7206    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792    3.5331    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3363    4.5943    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895    2.2173   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    2.4314   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6993    0.0942   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7777    0.3750    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487   -1.3299   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854    0.7047   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256    1.1481   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.5938   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -2.2247    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.0034    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724   -2.4309    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -2.8570   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.6148   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    0.7860    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    3.7046   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.8858   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    3.6340   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.9556   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    1.0118   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    3.2991    0.2666 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 40 11  1  0
 19 13  1  0
 39 21  1  0
 34 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  1
  4 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  1
  9 62  1  1
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 19 67  1  0
 22 68  1  0
 25 69  1  6
 27 70  1  6
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  1
 31 75  1  0
 32 76  1  6
 33 77  1  0
 34 78  1  6
 35 79  1  0
 36 80  1  0
 38 81  1  0
 42 82  1  1
 43 83  1  0
 44 84  1  1
 45 85  1  0
 46 86  1  6
 47 87  1  0
 48 88  1  6
 49 89  1  0
 50 90  1  1
 51 91  1  0
 52 92  1  6
 53 93  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      -3.955   7.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -15.959   5.476   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -11.958  -6.074   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -11.958  -7.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.624  -8.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.291  -7.614   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.291  -6.074   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.624  -5.304   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.957  -5.304   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.957  -8.384   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.625  -9.924   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.292  -8.384   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.957  -2.224   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.957   0.856   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.957  -3.764   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -22.627   4.706   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
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   38                                                  
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   19                                                  
CONECT   17    8                                                            
CONECT   18    4                                                            
CONECT   19   16                                                            
CONECT   20    2   48                                                       
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27   26   42                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38    9   37                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   27   33                                                       
CONECT   43   44   48                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   20   43   47                                                  
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   45                                                            
CONECT   52   44   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

COMPND    HMDB0302714
HETATM    1  C1  UNL     1       7.579   2.123   2.132  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.703   2.810   0.775  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.502   3.107   0.205  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.265   2.231  -0.886  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.999   2.317  -1.248  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.046   1.434  -1.375  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.577   0.606  -0.199  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.446  -0.076  -0.683  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.803  -0.772   0.359  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.997  -1.713  -0.346  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.371  -1.748  -0.149  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.987  -2.675   0.587  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.346  -3.821   1.269  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.050  -4.531   2.215  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.567  -5.653   2.853  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.714  -6.122   2.539  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.216  -7.254   3.175  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.418  -5.424   1.603  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.904  -4.279   0.964  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.313  -2.561   0.716  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.022  -1.610   0.166  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.391  -1.587   0.372  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.211  -0.592  -0.185  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.560  -0.607   0.048  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.448   0.346  -0.425  1.00  0.00           C  
HETATM   26  O8  UNL     1      -8.046   1.067   0.633  1.00  0.00           O  
HETATM   27  C19 UNL     1      -8.586   2.215   0.067  1.00  0.00           C  
HETATM   28  C20 UNL     1      -9.004   3.202   1.137  1.00  0.00           C  
HETATM   29  O9  UNL     1      -9.530   4.319   0.477  1.00  0.00           O  
HETATM   30  C21 UNL     1      -9.782   1.839  -0.754  1.00  0.00           C  
HETATM   31  O10 UNL     1      -9.676   2.302  -2.081  1.00  0.00           O  
HETATM   32  C22 UNL     1      -9.896   0.339  -0.791  1.00  0.00           C  
HETATM   33  O11 UNL     1     -10.235  -0.228   0.418  1.00  0.00           O  
HETATM   34  C23 UNL     1      -8.576  -0.247  -1.264  1.00  0.00           C  
HETATM   35  O12 UNL     1      -8.435   0.066  -2.617  1.00  0.00           O  
HETATM   36  C24 UNL     1      -4.580   0.344  -0.937  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.205   0.387  -1.191  1.00  0.00           C  
HETATM   38  O13 UNL     1      -2.655   1.348  -1.949  1.00  0.00           O  
HETATM   39  C26 UNL     1      -2.437  -0.621  -0.617  1.00  0.00           C  
HETATM   40  C27 UNL     1      -1.087  -0.704  -0.768  1.00  0.00           C  
HETATM   41  O14 UNL     1      -0.476   0.141  -1.455  1.00  0.00           O  
HETATM   42  C28 UNL     1       2.767  -1.410   1.272  1.00  0.00           C  
HETATM   43  O15 UNL     1       3.234  -0.484   2.252  1.00  0.00           O  
HETATM   44  C29 UNL     1       3.987  -1.764   0.410  1.00  0.00           C  
HETATM   45  O16 UNL     1       3.570  -2.230  -0.833  1.00  0.00           O  
HETATM   46  C30 UNL     1       4.661  -0.398   0.139  1.00  0.00           C  
HETATM   47  O17 UNL     1       5.322  -0.108   1.327  1.00  0.00           O  
HETATM   48  C31 UNL     1       7.228   2.678  -2.018  1.00  0.00           C  
HETATM   49  O18 UNL     1       7.072   1.851  -3.096  1.00  0.00           O  
HETATM   50  C32 UNL     1       8.653   2.612  -1.522  1.00  0.00           C  
HETATM   51  O19 UNL     1       9.421   1.758  -2.301  1.00  0.00           O  
HETATM   52  C33 UNL     1       8.695   2.100  -0.092  1.00  0.00           C  
HETATM   53  O20 UNL     1      10.009   2.307   0.355  1.00  0.00           O  
HETATM   54  H1  UNL     1       7.706   1.029   2.062  1.00  0.00           H  
HETATM   55  H2  UNL     1       8.427   2.470   2.792  1.00  0.00           H  
HETATM   56  H3  UNL     1       6.609   2.419   2.624  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.179   3.816   1.027  1.00  0.00           H  
HETATM   58  H5  UNL     1       6.605   1.245  -0.611  1.00  0.00           H  
HETATM   59  H6  UNL     1       4.227   0.691  -2.250  1.00  0.00           H  
HETATM   60  H7  UNL     1       3.129   1.981  -1.822  1.00  0.00           H  
HETATM   61  H8  UNL     1       3.398   1.248   0.646  1.00  0.00           H  
HETATM   62  H9  UNL     1       1.097  -0.114   0.920  1.00  0.00           H  
HETATM   63  H10 UNL     1      -2.059  -4.186   2.480  1.00  0.00           H  
HETATM   64  H11 UNL     1      -1.114  -6.206   3.586  1.00  0.00           H  
HETATM   65  H12 UNL     1       1.742  -7.217   4.035  1.00  0.00           H  
HETATM   66  H13 UNL     1       2.411  -5.780   1.354  1.00  0.00           H  
HETATM   67  H14 UNL     1       1.510  -3.777   0.223  1.00  0.00           H  
HETATM   68  H15 UNL     1      -4.849  -2.344   0.972  1.00  0.00           H  
HETATM   69  H16 UNL     1      -6.994   1.119  -1.060  1.00  0.00           H  
HETATM   70  H17 UNL     1      -7.833   2.751  -0.561  1.00  0.00           H  
HETATM   71  H18 UNL     1      -9.717   2.721   1.803  1.00  0.00           H  
HETATM   72  H19 UNL     1      -8.079   3.533   1.667  1.00  0.00           H  
HETATM   73  H20 UNL     1     -10.336   4.594   1.012  1.00  0.00           H  
HETATM   74  H21 UNL     1     -10.690   2.217  -0.270  1.00  0.00           H  
HETATM   75  H22 UNL     1     -10.601   2.431  -2.455  1.00  0.00           H  
HETATM   76  H23 UNL     1     -10.699   0.094  -1.517  1.00  0.00           H  
HETATM   77  H24 UNL     1     -10.778   0.375   0.981  1.00  0.00           H  
HETATM   78  H25 UNL     1      -8.649  -1.330  -1.190  1.00  0.00           H  
HETATM   79  H26 UNL     1      -7.685   0.705  -2.704  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.126   1.148  -1.407  1.00  0.00           H  
HETATM   81  H28 UNL     1      -1.786   1.594  -2.262  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.369  -2.225   1.845  1.00  0.00           H  
HETATM   83  H30 UNL     1       2.397  -0.003   2.549  1.00  0.00           H  
HETATM   84  H31 UNL     1       4.672  -2.431   0.945  1.00  0.00           H  
HETATM   85  H32 UNL     1       4.252  -2.857  -1.221  1.00  0.00           H  
HETATM   86  H33 UNL     1       5.340  -0.615  -0.708  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.081   0.786   1.682  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.954   3.705  -2.278  1.00  0.00           H  
HETATM   89  H36 UNL     1       7.020   0.886  -2.887  1.00  0.00           H  
HETATM   90  H37 UNL     1       9.104   3.634  -1.577  1.00  0.00           H  
HETATM   91  H38 UNL     1       9.745   0.956  -1.822  1.00  0.00           H  
HETATM   92  H39 UNL     1       8.545   1.012  -0.107  1.00  0.00           H  
HETATM   93  H40 UNL     1      10.158   3.299   0.267  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   52   57
CONECT    3    4
CONECT    4    5   48   58
CONECT    5    6
CONECT    6    7   59   60
CONECT    7    8   46   61
CONECT    8    9
CONECT    9   10   42   62
CONECT   10   11
CONECT   11   12   12   40
CONECT   12   13   20
CONECT   13   14   14   19
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   18
CONECT   17   65
CONECT   18   19   19   66
CONECT   19   67
CONECT   20   21
CONECT   21   22   22   39
CONECT   22   23   68
CONECT   23   24   36   36
CONECT   24   25
CONECT   25   26   34   69
CONECT   26   27
CONECT   27   28   30   70
CONECT   28   29   71   72
CONECT   29   73
CONECT   30   31   32   74
CONECT   31   75
CONECT   32   33   34   76
CONECT   33   77
CONECT   34   35   78
CONECT   35   79
CONECT   36   37   80
CONECT   37   38   39   39
CONECT   38   81
CONECT   39   40
CONECT   40   41   41
CONECT   42   43   44   82
CONECT   43   83
CONECT   44   45   46   84
CONECT   45   85
CONECT   46   47   86
CONECT   47   87
CONECT   48   49   50   88
CONECT   49   89
CONECT   50   51   52   90
CONECT   51   91
CONECT   52   53   92
CONECT   53   93
END

HMDB0302714
     RDKit          3D
Kaempferol 3-rutinosyl 7-O-beta-glucoside
 93 98  0  0  0  0  0  0  0  0999 V2000
    7.5790    2.1233    2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031    2.8104    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5019    3.1065    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650    2.2310   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9994    2.3169   -1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    1.4342   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772    0.6061   -0.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4455   -0.0758   -0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -0.7717    0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9975   -1.7127   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.7477   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -2.6754    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -3.8214    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -4.5312    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -5.6534    2.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -6.1223    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -7.2542    3.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -5.4240    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -4.2788    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -2.5608    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -1.6098    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914   -1.5874    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2105   -0.5915   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5596   -0.6070    0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4479    0.3461   -0.4246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0465    1.0674    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5855    2.2150    0.0665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0038    3.2018    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5301    4.3193    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7823    1.8389   -0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6757    2.3021   -2.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8957    0.3385   -0.7906 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2351   -0.2282    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761   -0.2470   -1.2639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4346    0.0661   -2.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    0.3443   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.3869   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    1.3477   -1.9490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.6208   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -0.7043   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    0.1409   -1.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -1.4103    1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2341   -0.4844    2.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -1.7639    0.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702   -2.2303   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.3977    0.1391 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3223   -0.1079    1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283    2.6781   -2.0177 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0722    1.8508   -3.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6531    2.6119   -1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4209    1.7578   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6954    2.0996   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0086    2.3073    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    1.0288    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    2.4695    2.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.4186    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    3.8157    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    1.2451   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.6911   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    1.9806   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.2476    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.1139    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -4.1858    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -6.2060    3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -7.2174    4.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -5.7802    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -3.7773    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8491   -2.3442    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9936    1.1193   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329    2.7509   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7175    2.7206    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0792    3.5331    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3363    4.5943    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6895    2.2173   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6013    2.4314   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6993    0.0942   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7777    0.3750    0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487   -1.3299   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6854    0.7047   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256    1.1481   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.5938   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -2.2247    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968   -0.0034    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6724   -2.4309    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -2.8570   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405   -0.6148   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    0.7860    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    3.7046   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.8858   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    3.6340   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7448    0.9556   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    1.0118   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    3.2991    0.2666 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
  9 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
  4 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52  2  1  0
 46  7  1  0
 40 11  1  0
 19 13  1  0
 39 21  1  0
 34 25  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  1
  4 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  1
  9 62  1  1
 14 63  1  0
 15 64  1  0
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 38 81  1  0
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 43 83  1  0
 44 84  1  1
 45 85  1  0
 46 86  1  6
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 48 88  1  6
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 50 90  1  1
 51 91  1  0
 52 92  1  6
 53 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-rutinosyl 7-O-b-glucoside	Generator
Kaempferol 3-rutinosyl 7-O-β-glucoside	Generator

Chemical Formula

C₃₃H₄₀O₂₀

Average Molecular Weight

756.6587

Monoisotopic Molecular Weight

756.21129372

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-13(49-32-27(45)24(42)20(38)16(8-34)51-32)7-15(18)50-29(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1

InChI Key

SCEPATPTKMFDSR-QDSFYBSMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chamigranes. These are sesquiterpenoids characterized by a 1,1,5,9-tetramethylspiro[5,5]undecane skeleton, formally obtained by linking the C1-C6 and C6-C11 of farnesane together. They are predominantly isolated from algae.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Chamigranes

Alternative Parents

Substituents

Chamigrane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

carbobicyclic compound (CHEBI:61744 )
sesquiterpene (CHEBI:61744 )
a sesquiterpenoid (CPD-8241 )

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	-0.68	ALOGPS
logP	-2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.31 m³·mol⁻¹	ChemAxon
Polarizability	72.34 Å³	ChemAxon
Number of Rings	6	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]+	252.496	32859911
AllCCS	[M+H-H2O]+	252.223	32859911
AllCCS	[M+Na]+	252.753	32859911
AllCCS	[M+NH4]+	252.702	32859911
AllCCS	[M-H]-	249.593	32859911
AllCCS	[M+Na-2H]-	253.454	32859911
AllCCS	[M+HCOO]-	257.786	32859911
DeepCCS	[M+H]+	251.171	30932474
DeepCCS	[M-H]-	249.518	30932474
DeepCCS	[M-2H]-	283.554	30932474
DeepCCS	[M+Na]+	257.328	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-rutinosyl 7-O-beta-glucoside 10V, Positive-QTOF	splash10-003b-0240980700-f9e56dbaec7a2ba6a1d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 20V, Positive-QTOF	splash10-000j-0290740000-a7716f5917d142b6149e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 40V, Positive-QTOF	splash10-000i-1390310000-8f1b49b5d7e5bcea1516	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 10V, Negative-QTOF	splash10-0a6s-4623651900-cfbe156daa15b0855b7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 20V, Negative-QTOF	splash10-01rb-4933760300-84d8af8f9446fbd1f122	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 40V, Negative-QTOF	splash10-01s2-4494410000-8317be669d512132bf5f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 10V, Positive-QTOF	splash10-052b-0000090400-5542f42f4fc1c87f2af3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 20V, Positive-QTOF	splash10-0002-0000090100-3fb7615dd184bbdd72f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 40V, Positive-QTOF	splash10-0002-0000090000-54e89fd530db4e77b6eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 10V, Negative-QTOF	splash10-0a4i-0000000900-777ccc96026448a57d12	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 20V, Negative-QTOF	splash10-0a4l-0000050900-a1808f2f2367e5109cf9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-rutinosyl 7-O-beta-glucoside 40V, Negative-QTOF	splash10-0006-0000090100-ee8ee79a22e3c36f66fd	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

FDB005907

KNApSAcK ID

Not Available

Chemspider ID

10290058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21676298

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-rutinosyl 7-O-beta-glucoside (HMDB0302714)

MOL for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

3D MOL for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

3D SDF for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

3D-SDF for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

PDB for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

3D PDB for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

SMILES for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

INCHI for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

Structure for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

3D Structure for HMDB0302714 (Kaempferol 3-rutinosyl 7-O-beta-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra