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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:42:00 UTC

Update Date

2021-09-23 17:42:00 UTC

HMDB ID

HMDB0302427

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-triglucoside

Description

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one.

Structure

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


  Mrv0541 02241220402D          

 54 59  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
   -2.8335    0.4586    0.0000 O   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
   -2.8336   -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
   -5.6915   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8349   -2.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8349   -3.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1205   -3.6663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4060   -3.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4060   -2.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6915   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205   -4.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -2.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6929   -2.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4073   -2.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4073   -3.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6929   -4.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9784   -3.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9784   -2.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2639   -4.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6929   -4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1218   -4.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1218   -2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8363   -2.8413    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
  2 20  1  0  0  0  0
  9 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 21  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  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
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0302427
     RDKit          3D
Kaempferol 3-triglucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -6.1850   -1.1144   -3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -0.4033   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129    0.2682   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    0.0789   -1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -0.8648   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3698   -0.3916   -1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -1.1229   -0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0689   -0.4039   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.8450   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.5668    0.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041    0.2358    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.1519    1.6621 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5417    0.7408    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.4636    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    1.1567    1.1671 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7436    0.2346    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9229   -0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3763    0.0475   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367    0.7682   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342    1.7758    0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2133    2.6307   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808    2.6035    1.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6315    2.7500    2.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    2.0546    2.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6503    3.1762    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -1.5784    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2774   -2.0839    2.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -2.4540    1.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7335   -2.5037   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.8736    1.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2840   -1.6855    2.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -2.4690   -1.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3533   -3.2995   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -3.1117   -1.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7888   -4.4424   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -2.2726   -1.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0440   -2.7453   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    1.0542   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.8057    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    2.0832    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    2.7458    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    3.1297    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    3.7805    3.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    2.8300    2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030    2.1901    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6530    1.1380   -0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4804    0.5383   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8544    0.6865   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7528    0.0667   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1453    0.2259   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3201   -0.7351   -3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9297   -0.9030   -3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364   -1.7065   -4.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0327   -0.2702   -2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.8898   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.3044    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -0.4486   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.6838   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.0051    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.1038    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    1.7584    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.4116    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    1.7472    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    1.6271   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218   -0.7823   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -0.4676   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    0.1308   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815    1.0952    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332    2.2706   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    3.6617    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    3.6518    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    1.5017    3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    3.8922    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -1.6886    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -2.2766    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -3.4879    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -3.3929   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.5147    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -2.4710    3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.2673   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -3.8735   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -2.9554    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -5.0231   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -2.2950   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -2.3817   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    1.8511   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    2.9483    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    4.8106    3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    3.1171    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550    1.9575    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1908    1.3204   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5543    1.0132   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0168   -1.2262   -3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -1.9853   -4.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 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
 12 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54  2  1  0
 36  5  1  0
 45 39  1  0
 54 47  1  0
 30 10  1  0
 24 15  1  0
  5 55  1  1
  7 56  1  1
  8 57  1  0
  8 58  1  0
 10 59  1  1
 12 60  1  1
 13 61  1  0
 13 62  1  0
 15 63  1  6
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  1
 21 69  1  0
 22 70  1  6
 23 71  1  0
 24 72  1  1
 25 73  1  0
 26 74  1  6
 27 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  6
 31 79  1  0
 32 80  1  6
 33 81  1  0
 34 82  1  1
 35 83  1  0
 36 84  1  6
 37 85  1  0
 40 86  1  0
 41 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 48 91  1  0
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  END


  Mrv0541 02241220402D          

 54 59  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
   -2.8335    0.4586    0.0000 O   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
   -2.8336   -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
   -5.6915   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8349   -2.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8349   -3.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1205   -3.6663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4060   -3.2538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4060   -2.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6915   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205   -4.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494   -3.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5494   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2639   -2.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6929   -2.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4073   -2.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4073   -3.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6929   -4.0788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9784   -3.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9784   -2.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2639   -4.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6929   -4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1218   -4.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1218   -2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8363   -2.8413    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
  2 20  1  0  0  0  0
  9 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 21  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  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
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302427

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-8-16-20(39)24(43)27(46)32(52-16)49-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(36)6-14(18)50-29(30)10-1-3-11(35)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1

> <INCHI_KEY>
HKMIANQUKLXNMN-GZIDCZEMSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
71.53988977600459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-3.382941265666666

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.44010301513565

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889143615881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995914976

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
172.12120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302427
     RDKit          3D
Kaempferol 3-triglucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -6.1850   -1.1144   -3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -0.4033   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129    0.2682   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    0.0789   -1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -0.8648   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3698   -0.3916   -1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -1.1229   -0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0689   -0.4039   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.8450   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.5668    0.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041    0.2358    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.1519    1.6621 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5417    0.7408    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.4636    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    1.1567    1.1671 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7436    0.2346    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9229   -0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3763    0.0475   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367    0.7682   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342    1.7758    0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2133    2.6307   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808    2.6035    1.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6315    2.7500    2.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    2.0546    2.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6503    3.1762    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -1.5784    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2774   -2.0839    2.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -2.4540    1.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7335   -2.5037   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.8736    1.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2840   -1.6855    2.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -2.4690   -1.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3533   -3.2995   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -3.1117   -1.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7888   -4.4424   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -2.2726   -1.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0440   -2.7453   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    1.0542   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.8057    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    2.0832    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    2.7458    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    3.1297    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    3.7805    3.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    2.8300    2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030    2.1901    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6530    1.1380   -0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4804    0.5383   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8544    0.6865   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7528    0.0667   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1453    0.2259   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3201   -0.7351   -3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9297   -0.9030   -3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364   -1.7065   -4.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0327   -0.2702   -2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.8898   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.3044    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -0.4486   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.6838   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.0051    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.1038    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    1.7584    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.4116    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    1.7472    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    1.6271   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218   -0.7823   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -0.4676   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    0.1308   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815    1.0952    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332    2.2706   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    3.6617    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    3.6518    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    1.5017    3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    3.8922    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -1.6886    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -2.2766    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -3.4879    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -3.3929   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.5147    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -2.4710    3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.2673   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8106   -2.9554    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -5.0231   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -2.2950   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -2.3817   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    1.8511   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    2.9483    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    4.8106    3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    3.1171    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550    1.9575    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1908    1.3204   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5543    1.0132   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0168   -1.2262   -3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -1.9853   -4.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
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  3 38  2  0
 38 39  1  0
 39 40  2  0
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 50 92  1  0
 51 93  1  0
 53 94  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      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.290   0.086   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.290  -1.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.957  -2.224   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.623  -1.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.623   0.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.957   0.856   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.956   2.396   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.289  -2.224   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.957  -3.764   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.624  -2.224   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.624  -3.764   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -13.292  -3.764   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -14.625  -4.534   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.625  -6.074   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.292  -6.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.958  -6.074   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.958  -4.534   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.624  -6.844   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.292  -8.384   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -15.959  -6.844   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -15.959  -3.764   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.293  -4.534   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -19.960  -4.534   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -21.294  -5.304   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -21.294  -6.844   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -19.960  -7.614   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.626  -6.844   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -18.626  -5.304   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -17.293  -7.614   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -19.960  -9.154   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -22.627  -7.614   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -22.627  -4.534   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -23.961  -5.304   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   28                                                  
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                                                            
CONECT   21   26                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   21                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   38                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   32   33   37                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42   49                                                       
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   43   44   48                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0302427
HETATM    1  O1  UNL     1      -6.185  -1.114  -3.433  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.680  -0.403  -2.525  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.813   0.268  -1.628  1.00  0.00           C  
HETATM    4  O2  UNL     1      -4.483   0.079  -1.810  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.638  -0.865  -1.144  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.370  -0.392  -1.305  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.338  -1.123  -0.741  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.069  -0.404  -1.130  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.091  -0.845  -0.594  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.237  -0.567   0.779  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.304   0.236   1.006  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.401  -0.152   1.662  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.542   0.741   1.080  1.00  0.00           C  
HETATM   14  O6  UNL     1       5.737   0.464   1.731  1.00  0.00           O  
HETATM   15  C9  UNL     1       6.809   1.157   1.167  1.00  0.00           C  
HETATM   16  O7  UNL     1       7.744   0.235   0.655  1.00  0.00           O  
HETATM   17  C10 UNL     1       8.601   0.923  -0.171  1.00  0.00           C  
HETATM   18  C11 UNL     1       9.376   0.047  -1.099  1.00  0.00           C  
HETATM   19  O8  UNL     1      10.237   0.768  -1.928  1.00  0.00           O  
HETATM   20  C12 UNL     1       9.534   1.776   0.660  1.00  0.00           C  
HETATM   21  O9  UNL     1      10.213   2.631  -0.197  1.00  0.00           O  
HETATM   22  C13 UNL     1       8.781   2.604   1.664  1.00  0.00           C  
HETATM   23  O10 UNL     1       9.632   2.750   2.787  1.00  0.00           O  
HETATM   24  C14 UNL     1       7.490   2.055   2.128  1.00  0.00           C  
HETATM   25  O11 UNL     1       6.650   3.176   2.362  1.00  0.00           O  
HETATM   26  C15 UNL     1       3.816  -1.578   1.544  1.00  0.00           C  
HETATM   27  O12 UNL     1       4.277  -2.084   2.763  1.00  0.00           O  
HETATM   28  C16 UNL     1       2.684  -2.454   1.111  1.00  0.00           C  
HETATM   29  O13 UNL     1       2.733  -2.504  -0.302  1.00  0.00           O  
HETATM   30  C17 UNL     1       1.337  -1.874   1.514  1.00  0.00           C  
HETATM   31  O14 UNL     1       1.284  -1.686   2.903  1.00  0.00           O  
HETATM   32  C18 UNL     1      -1.397  -2.469  -1.485  1.00  0.00           C  
HETATM   33  O15 UNL     1      -0.353  -3.299  -1.214  1.00  0.00           O  
HETATM   34  C19 UNL     1      -2.693  -3.112  -1.083  1.00  0.00           C  
HETATM   35  O16 UNL     1      -2.789  -4.442  -1.422  1.00  0.00           O  
HETATM   36  C20 UNL     1      -3.822  -2.273  -1.689  1.00  0.00           C  
HETATM   37  O17 UNL     1      -5.044  -2.745  -1.197  1.00  0.00           O  
HETATM   38  C21 UNL     1      -6.320   1.054  -0.634  1.00  0.00           C  
HETATM   39  C22 UNL     1      -5.545   1.806   0.364  1.00  0.00           C  
HETATM   40  C23 UNL     1      -4.226   2.083   0.218  1.00  0.00           C  
HETATM   41  C24 UNL     1      -3.538   2.746   1.254  1.00  0.00           C  
HETATM   42  C25 UNL     1      -4.148   3.130   2.418  1.00  0.00           C  
HETATM   43  O18 UNL     1      -3.489   3.781   3.446  1.00  0.00           O  
HETATM   44  C26 UNL     1      -5.497   2.830   2.527  1.00  0.00           C  
HETATM   45  C27 UNL     1      -6.203   2.190   1.551  1.00  0.00           C  
HETATM   46  O19 UNL     1      -7.653   1.138  -0.567  1.00  0.00           O  
HETATM   47  C28 UNL     1      -8.480   0.538  -1.369  1.00  0.00           C  
HETATM   48  C29 UNL     1      -9.854   0.686  -1.227  1.00  0.00           C  
HETATM   49  C30 UNL     1     -10.753   0.067  -2.063  1.00  0.00           C  
HETATM   50  O20 UNL     1     -12.145   0.226  -1.909  1.00  0.00           O  
HETATM   51  C31 UNL     1     -10.320  -0.735  -3.086  1.00  0.00           C  
HETATM   52  C32 UNL     1      -8.930  -0.903  -3.252  1.00  0.00           C  
HETATM   53  O21 UNL     1      -8.536  -1.707  -4.277  1.00  0.00           O  
HETATM   54  C33 UNL     1      -8.033  -0.270  -2.398  1.00  0.00           C  
HETATM   55  H1  UNL     1      -4.010  -0.890  -0.078  1.00  0.00           H  
HETATM   56  H2  UNL     1      -1.513  -1.304   0.291  1.00  0.00           H  
HETATM   57  H3  UNL     1       0.011  -0.449  -2.233  1.00  0.00           H  
HETATM   58  H4  UNL     1      -0.269   0.684  -0.902  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.318  -0.005   1.136  1.00  0.00           H  
HETATM   60  H6  UNL     1       3.424   0.104   2.752  1.00  0.00           H  
HETATM   61  H7  UNL     1       4.192   1.758   1.114  1.00  0.00           H  
HETATM   62  H8  UNL     1       4.643   0.412   0.035  1.00  0.00           H  
HETATM   63  H9  UNL     1       6.411   1.747   0.325  1.00  0.00           H  
HETATM   64  H10 UNL     1       8.007   1.627  -0.788  1.00  0.00           H  
HETATM   65  H11 UNL     1       9.922  -0.782  -0.594  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.638  -0.468  -1.771  1.00  0.00           H  
HETATM   67  H13 UNL     1      10.873   0.131  -2.353  1.00  0.00           H  
HETATM   68  H14 UNL     1      10.282   1.095   1.118  1.00  0.00           H  
HETATM   69  H15 UNL     1      11.133   2.271  -0.413  1.00  0.00           H  
HETATM   70  H16 UNL     1       8.688   3.662   1.274  1.00  0.00           H  
HETATM   71  H17 UNL     1       9.480   3.652   3.221  1.00  0.00           H  
HETATM   72  H18 UNL     1       7.658   1.502   3.075  1.00  0.00           H  
HETATM   73  H19 UNL     1       6.864   3.892   1.688  1.00  0.00           H  
HETATM   74  H20 UNL     1       4.691  -1.689   0.838  1.00  0.00           H  
HETATM   75  H21 UNL     1       5.233  -2.277   2.776  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.754  -3.488   1.511  1.00  0.00           H  
HETATM   77  H23 UNL     1       3.039  -3.393  -0.580  1.00  0.00           H  
HETATM   78  H24 UNL     1       0.492  -2.515   1.212  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.817  -2.471   3.279  1.00  0.00           H  
HETATM   80  H26 UNL     1      -1.477  -2.267  -2.595  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.584  -3.874  -0.448  1.00  0.00           H  
HETATM   82  H28 UNL     1      -2.811  -2.955   0.025  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.624  -5.023  -0.613  1.00  0.00           H  
HETATM   84  H30 UNL     1      -3.814  -2.295  -2.762  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.288  -2.382  -0.333  1.00  0.00           H  
HETATM   86  H32 UNL     1      -3.688   1.851  -0.683  1.00  0.00           H  
HETATM   87  H33 UNL     1      -2.470   2.948   1.094  1.00  0.00           H  
HETATM   88  H34 UNL     1      -3.469   4.811   3.431  1.00  0.00           H  
HETATM   89  H35 UNL     1      -6.019   3.117   3.429  1.00  0.00           H  
HETATM   90  H36 UNL     1      -7.255   1.958   1.639  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.191   1.320  -0.413  1.00  0.00           H  
HETATM   92  H38 UNL     1     -12.554   1.013  -2.432  1.00  0.00           H  
HETATM   93  H39 UNL     1     -11.017  -1.226  -3.750  1.00  0.00           H  
HETATM   94  H40 UNL     1      -7.685  -1.985  -4.602  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   54
CONECT    3    4   38   38
CONECT    4    5
CONECT    5    6   36   55
CONECT    6    7
CONECT    7    8   32   56
CONECT    8    9   57   58
CONECT    9   10
CONECT   10   11   30   59
CONECT   11   12
CONECT   12   13   26   60
CONECT   13   14   61   62
CONECT   14   15
CONECT   15   16   24   63
CONECT   16   17
CONECT   17   18   20   64
CONECT   18   19   65   66
CONECT   19   67
CONECT   20   21   22   68
CONECT   21   69
CONECT   22   23   24   70
CONECT   23   71
CONECT   24   25   72
CONECT   25   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   30   76
CONECT   29   77
CONECT   30   31   78
CONECT   31   79
CONECT   32   33   34   80
CONECT   33   81
CONECT   34   35   36   82
CONECT   35   83
CONECT   36   37   84
CONECT   37   85
CONECT   38   39   46
CONECT   39   40   40   45
CONECT   40   41   86
CONECT   41   42   42   87
CONECT   42   43   44
CONECT   43   88
CONECT   44   45   45   89
CONECT   45   90
CONECT   46   47
CONECT   47   48   48   54
CONECT   48   49   91
CONECT   49   50   51   51
CONECT   50   92
CONECT   51   52   93
CONECT   52   53   54   54
CONECT   53   94
END

HMDB0302427
     RDKit          3D
Kaempferol 3-triglucoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -6.1850   -1.1144   -3.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6797   -0.4033   -2.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129    0.2682   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    0.0789   -1.8104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378   -0.8648   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3698   -0.3916   -1.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378   -1.1229   -0.7415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0689   -0.4039   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910   -0.8450   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.5668    0.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041    0.2358    1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -0.1519    1.6621 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5417    0.7408    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    0.4636    1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    1.1567    1.1671 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7436    0.2346    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9229   -0.1710 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3763    0.0475   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2367    0.7682   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342    1.7758    0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2133    2.6307   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7808    2.6035    1.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6315    2.7500    2.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    2.0546    2.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6503    3.1762    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -1.5784    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2774   -2.0839    2.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -2.4540    1.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7335   -2.5037   -0.3019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.8736    1.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2840   -1.6855    2.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973   -2.4690   -1.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3533   -3.2995   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -3.1117   -1.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7888   -4.4424   -1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -2.2726   -1.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0440   -2.7453   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    1.0542   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    1.8057    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    2.0832    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    2.7458    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480    3.1297    2.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    3.7805    3.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4965    2.8300    2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2030    2.1901    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6530    1.1380   -0.5672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4804    0.5383   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8544    0.6865   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7528    0.0667   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1453    0.2259   -1.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3201   -0.7351   -3.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9297   -0.9030   -3.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5364   -1.7065   -4.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0327   -0.2702   -2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.8898   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.3044    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -0.4486   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.6838   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185   -0.0051    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.1038    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    1.7584    1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.4116    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    1.7472    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    1.6271   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218   -0.7823   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6376   -0.4676   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732    0.1308   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815    1.0952    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332    2.2706   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    3.6617    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4803    3.6518    3.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580    1.5017    3.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8639    3.8922    1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -1.6886    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2332   -2.2766    2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -3.4879    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -3.3929   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920   -2.5147    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -2.4710    3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.2673   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -3.8735   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -2.9554    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6241   -5.0231   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138   -2.2950   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -2.3817   -0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879    1.8511   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    2.9483    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    4.8106    3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191    3.1171    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550    1.9575    1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1908    1.3204   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5543    1.0132   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0168   -1.2262   -3.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851   -1.9853   -4.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
 12 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
 12 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  7 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
  3 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54  2  1  0
 36  5  1  0
 45 39  1  0
 54 47  1  0
 30 10  1  0
 24 15  1  0
  5 55  1  1
  7 56  1  1
  8 57  1  0
  8 58  1  0
 10 59  1  1
 12 60  1  1
 13 61  1  0
 13 62  1  0
 15 63  1  6
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  1
 21 69  1  0
 22 70  1  6
 23 71  1  0
 24 72  1  1
 25 73  1  0
 26 74  1  6
 27 75  1  0
 28 76  1  1
 29 77  1  0
 30 78  1  6
 31 79  1  0
 32 80  1  6
 33 81  1  0
 34 82  1  1
 35 83  1  0
 36 84  1  6
 37 85  1  0
 40 86  1  0
 41 87  1  0
 43 88  1  0
 44 89  1  0
 45 90  1  0
 48 91  1  0
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-8-16-20(39)24(43)27(46)32(52-16)49-9-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-13(37)5-12(36)6-14(18)50-29(30)10-1-3-11(35)4-2-10/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1

InChI Key

HKMIANQUKLXNMN-GZIDCZEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302427)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

Tea

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	-1	ALOGPS
logP	-3.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.12 m³·mol⁻¹	ChemAxon
Polarizability	71.54 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]+	253.183	32859911
AllCCS	[M+H-H2O]+	252.98	32859911
AllCCS	[M+Na]+	253.355	32859911
AllCCS	[M+NH4]+	253.324	32859911
AllCCS	[M-H]-	252.407	32859911
AllCCS	[M+Na-2H]-	256.315	32859911
AllCCS	[M+HCOO]-	260.696	32859911
DeepCCS	[M+H]+	254.458	30932474
DeepCCS	[M-H]-	252.698	30932474
DeepCCS	[M-2H]-	286.73	30932474
DeepCCS	[M+Na]+	260.6	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.1385 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1654.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	215.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	97.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	367.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	409.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1021.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	739.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	205.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1252.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	548.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	531.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	364.1 seconds	40023050

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-triglucoside 10V, Positive-QTOF	splash10-052r-0191210800-c991c92e4ba7c03f54ac	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 20V, Positive-QTOF	splash10-000i-0190100000-bc848eac155ecba3deb8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 40V, Positive-QTOF	splash10-000i-0491000100-11008a03fbccc48e60bc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 10V, Negative-QTOF	splash10-0fki-3582401900-7cab9afe09ff5c27eac1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 20V, Negative-QTOF	splash10-000i-2492000200-897c3f25ff5dc0313e7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 40V, Negative-QTOF	splash10-000i-2390000000-9c8ff99aa94bb1164bde	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 10V, Positive-QTOF	splash10-000i-0090000200-4e784bf4c1ae3974c13b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 20V, Positive-QTOF	splash10-00e0-0090000900-95be7f96308a71bc5da0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 10V, Negative-QTOF	splash10-00di-0000000900-8d702a04d801a12e54eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 20V, Negative-QTOF	splash10-00di-0050000900-17d61c9f6f6707473d56	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-triglucoside 40V, Negative-QTOF	splash10-001i-0090000000-42dde2ff1ba508787279	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

FDB004524

KNApSAcK ID

Not Available

Chemspider ID

59696327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101958973

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-triglucoside (HMDB0302427)

MOL for HMDB0302427 (Kaempferol 3-triglucoside)

3D MOL for HMDB0302427 (Kaempferol 3-triglucoside)

3D SDF for HMDB0302427 (Kaempferol 3-triglucoside)

3D-SDF for HMDB0302427 (Kaempferol 3-triglucoside)

PDB for HMDB0302427 (Kaempferol 3-triglucoside)

3D PDB for HMDB0302427 (Kaempferol 3-triglucoside)

SMILES for HMDB0302427 (Kaempferol 3-triglucoside)

INCHI for HMDB0302427 (Kaempferol 3-triglucoside)

Structure for HMDB0302427 (Kaempferol 3-triglucoside)

3D Structure for HMDB0302427 (Kaempferol 3-triglucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra