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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:16:26 UTC

Update Date

2021-09-24 04:16:26 UTC

HMDB ID

HMDB0303740

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Hydroxykaempferol 3,6,7-triglucoside

Description

6-hydroxykaempferol 3,6,7-triglucoside 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. 6-hydroxykaempferol 3,6,7-triglucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). 6-hydroxykaempferol 3,6,7-triglucoside can be found in safflower, which makes 6-hydroxykaempferol 3,6,7-triglucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241208212D          

 55 60  0  0  0  0            999 V2000
   -1.0717    1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    4.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -4.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288    3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  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
 35 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0303740
     RDKit          3D
6-Hydroxykaempferol 3,6,7-triglucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    2.3717    1.9571   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.7440   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.2100   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.2995   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    0.5062   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -0.2106    0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.1492   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179   -0.1812    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153    0.4654    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    1.5062   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296    2.0489   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    2.4895   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    3.6520   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    1.9425    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.9306    1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.5337   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -2.5957   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -2.4052   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -3.4978   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.7641   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -5.8525   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -4.9796   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -3.8823   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.8717   -1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.0364   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -1.5369   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6514   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.0488   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -2.3172   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -2.4801   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -2.2473   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -2.2418   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1204   -2.0000   -1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253   -3.2546   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2537   -2.7235    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -3.8995    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -4.5136    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -2.7880    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -1.7471    1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.7097   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.6555   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    2.1239    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    3.4995    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    4.0836    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    5.5860    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    6.0455    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    3.7777    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    4.9243    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    3.0819    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600    2.6506    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    1.8468    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    1.3913   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.2168   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    2.5471   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    0.3237   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1712    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -0.5767   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    0.0624   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207   -1.2945    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136   -0.2178    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    1.4818   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    2.8367   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    2.8501   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    4.1308    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    2.5646    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.8382    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.4570   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -3.3325   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -6.1440   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -5.9739   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -4.1060   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -2.6085   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -3.0366   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824   -1.2528   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -3.2130   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -1.4352   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   -2.6373   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558   -4.0512   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032   -3.2155    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -4.5818   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -5.4217    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -3.2057    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -1.5895    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    1.6434    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    3.8053    3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    5.8811    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    6.1443    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    6.8442    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    3.0703    3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    4.6754    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    3.7683    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    3.4729    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    1.0624    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    2.1681   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    3.1957   -0.5242 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 53 55  2  0
 55  2  1  0
 14  5  1  0
 23 17  1  0
 55 25  1  0
 38 29  1  0
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 50 92  1  0
 51 93  1  0
 52 94  1  0
 54 95  1  0
M  END


  Mrv0541 02241208212D          

 55 60  0  0  0  0            999 V2000
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    3.9288   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2152    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9288   -3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 21  1  0  0  0  0
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 23 28  2  0  0  0  0
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 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  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
 35 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 52  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303740

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-13-17(38)22(43)25(46)31(51-13)50-12-5-11-16(20(41)29(12)54-32-26(47)23(44)18(39)14(7-35)52-32)21(42)30(28(49-11)9-1-3-10(37)4-2-9)55-33-27(48)24(45)19(40)15(8-36)53-33/h1-5,13-15,17-19,22-27,31-41,43-48H,6-8H2

> <INCHI_KEY>
ZYJKKAOXNQVUMQ-UHFFFAOYSA-N

> <FORMULA>
C33H40O22

> <MOLECULAR_WEIGHT>
788.6575

> <EXACT_MASS>
788.201122964

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
74.28019399277346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-4.680971482666666

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.953722450946112

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.328283903382827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789478118173777

> <JCHEM_POLAR_SURFACE_AREA>
364.90000000000003

> <JCHEM_REFRACTIVITY>
173.56430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303740
     RDKit          3D
6-Hydroxykaempferol 3,6,7-triglucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    2.3717    1.9571   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.7440   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.2100   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.2995   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    0.5062   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -0.2106    0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.1492   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179   -0.1812    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153    0.4654    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    1.5062   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296    2.0489   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    2.4895   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    3.6520   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    1.9425    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.9306    1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.5337   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -2.5957   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -2.4052   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -3.4978   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.7641   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -5.8525   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -4.9796   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -3.8823   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.8717   -1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.0364   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -1.5369   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6514   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.0488   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8144   -2.2418   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1204   -2.0000   -1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2334   -3.8995    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -4.5136    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -2.7880    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5770    1.6555   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    2.1239    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    3.4995    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    4.0836    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    5.5860    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    6.0455    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    3.7777    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    4.9243    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    3.0819    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600    2.6506    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5448    0.1712    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4340    1.4818   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    2.8367   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    2.8501   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    4.1308    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    2.5646    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.8382    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.4570   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -3.3325   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -6.1440   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -5.9739   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -4.1060   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -2.6085   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -3.0366   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824   -1.2528   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -3.2130   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -1.4352   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   -2.6373   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558   -4.0512   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032   -3.2155    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -4.5818   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -5.4217    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -3.2057    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -1.5895    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    1.6434    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    3.8053    3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    5.8811    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    6.1443    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    6.8442    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    3.0703    3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    4.6754    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    3.7683    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    3.4729    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    1.0624    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    2.1681   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    3.1957   -0.5242 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
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 36 38  1  0
 38 39  1  0
 27 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
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 40 53  1  0
 53 54  1  0
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 55  2  1  0
 14  5  1  0
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 52 94  1  0
 54 95  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  O   UNK     0      -2.001   3.081   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.001   1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.666   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.666  -0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.335  -0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.335   0.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.667   1.541   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.667   3.079   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.335   3.849   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.335   5.391   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.001   6.161   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.001   7.701   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.666   3.081   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.666   1.541   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.001   0.771   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.335   1.541   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.334   3.079   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.002   3.851   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.002   5.388   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.667   6.161   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.667   7.698   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.002  -1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.667  -0.769   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.335  -1.539   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.335  -3.079   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.667  -3.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.002  -3.081   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.334  -3.849   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.666   7.701   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.666   6.161   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.001   5.391   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.001   3.849   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.335   3.081   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.667   3.851   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.002   3.079   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.335   7.701   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.335   6.161   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.667   5.388   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.002   6.158   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.001  -0.769   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.666  -1.539   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.667  -1.539   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.667  -3.081   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.335  -3.851   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.335  -5.391   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.001  -6.161   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.001  -7.701   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.334  -3.079   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.002  -3.849   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.002  -5.389   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.667  -6.161   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.667  -7.701   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.334   6.158   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.334  -6.158   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    3   14   16                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   34                                                       
CONECT   18   19                                                            
CONECT   19    9   18   20                                                  
CONECT   20   19   21   54                                                  
CONECT   21   11   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   17   33   35                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   32   37   39                                                  
CONECT   39   35   38   40                                                  
CONECT   40   39                                                            
CONECT   41   16   25   42                                                  
CONECT   42    4   41                                                       
CONECT   43    6   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   44   49   51                                                  
CONECT   51   50   52   55                                                  
CONECT   52   46   51   53                                                  
CONECT   53   52                                                            
CONECT   54   20                                                            
CONECT   55   51                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

COMPND    HMDB0303740
HETATM    1  O1  UNL     1       2.372   1.957  -0.829  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.078   0.744  -0.886  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.086  -0.210  -1.078  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.396   0.299  -1.179  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.187   0.506  -0.023  1.00  0.00           C  
HETATM    6  O3  UNL     1       6.336  -0.211   0.070  1.00  0.00           O  
HETATM    7  C4  UNL     1       7.419   0.149  -0.656  1.00  0.00           C  
HETATM    8  C5  UNL     1       8.718  -0.181   0.104  1.00  0.00           C  
HETATM    9  O4  UNL     1       8.815   0.465   1.308  1.00  0.00           O  
HETATM   10  C6  UNL     1       7.450   1.506  -1.254  1.00  0.00           C  
HETATM   11  O5  UNL     1       8.730   2.049  -0.973  1.00  0.00           O  
HETATM   12  C7  UNL     1       6.461   2.490  -0.737  1.00  0.00           C  
HETATM   13  O6  UNL     1       7.050   3.652  -0.226  1.00  0.00           O  
HETATM   14  C8  UNL     1       5.506   1.943   0.270  1.00  0.00           C  
HETATM   15  O7  UNL     1       6.148   1.931   1.540  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.764  -1.534  -1.147  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.730  -2.596  -1.349  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.000  -2.405  -1.807  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.848  -3.498  -1.911  1.00  0.00           C  
HETATM   20  C13 UNL     1       5.486  -4.764  -1.582  1.00  0.00           C  
HETATM   21  O8  UNL     1       6.337  -5.853  -1.689  1.00  0.00           O  
HETATM   22  C14 UNL     1       4.187  -4.980  -1.111  1.00  0.00           C  
HETATM   23  C15 UNL     1       3.353  -3.882  -1.012  1.00  0.00           C  
HETATM   24  O9  UNL     1       1.475  -1.872  -1.020  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.511  -1.036  -0.840  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.789  -1.537  -0.724  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.820  -0.651  -0.532  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.112  -1.049  -0.410  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.690  -2.317  -0.460  1.00  0.00           C  
HETATM   30  O11 UNL     1      -4.594  -2.480  -1.466  1.00  0.00           O  
HETATM   31  C20 UNL     1      -5.918  -2.247  -1.145  1.00  0.00           C  
HETATM   32  C21 UNL     1      -6.814  -2.242  -2.356  1.00  0.00           C  
HETATM   33  O12 UNL     1      -8.120  -2.000  -1.907  1.00  0.00           O  
HETATM   34  C22 UNL     1      -6.425  -3.255  -0.133  1.00  0.00           C  
HETATM   35  O13 UNL     1      -7.254  -2.724   0.830  1.00  0.00           O  
HETATM   36  C23 UNL     1      -5.233  -3.899   0.569  1.00  0.00           C  
HETATM   37  O14 UNL     1      -5.638  -4.514   1.728  1.00  0.00           O  
HETATM   38  C24 UNL     1      -4.241  -2.788   0.839  1.00  0.00           C  
HETATM   39  O15 UNL     1      -4.967  -1.747   1.417  1.00  0.00           O  
HETATM   40  C25 UNL     1      -1.582   0.710  -0.454  1.00  0.00           C  
HETATM   41  O16 UNL     1      -2.577   1.655  -0.262  1.00  0.00           O  
HETATM   42  C26 UNL     1      -3.049   2.124   0.962  1.00  0.00           C  
HETATM   43  O17 UNL     1      -2.850   3.500   1.012  1.00  0.00           O  
HETATM   44  C27 UNL     1      -3.311   4.084   2.172  1.00  0.00           C  
HETATM   45  C28 UNL     1      -3.188   5.586   2.014  1.00  0.00           C  
HETATM   46  O18 UNL     1      -3.936   6.046   0.931  1.00  0.00           O  
HETATM   47  C29 UNL     1      -4.737   3.778   2.499  1.00  0.00           C  
HETATM   48  O19 UNL     1      -5.456   4.924   2.847  1.00  0.00           O  
HETATM   49  C30 UNL     1      -5.351   3.082   1.311  1.00  0.00           C  
HETATM   50  O20 UNL     1      -6.660   2.651   1.597  1.00  0.00           O  
HETATM   51  C31 UNL     1      -4.552   1.847   1.009  1.00  0.00           C  
HETATM   52  O21 UNL     1      -5.011   1.391  -0.248  1.00  0.00           O  
HETATM   53  C32 UNL     1      -0.278   1.217  -0.570  1.00  0.00           C  
HETATM   54  O22 UNL     1      -0.046   2.547  -0.493  1.00  0.00           O  
HETATM   55  C33 UNL     1       0.773   0.324  -0.765  1.00  0.00           C  
HETATM   56  H1  UNL     1       4.545   0.171   0.859  1.00  0.00           H  
HETATM   57  H2  UNL     1       7.472  -0.577  -1.534  1.00  0.00           H  
HETATM   58  H3  UNL     1       9.596   0.062  -0.525  1.00  0.00           H  
HETATM   59  H4  UNL     1       8.721  -1.295   0.224  1.00  0.00           H  
HETATM   60  H5  UNL     1       8.714  -0.218   2.031  1.00  0.00           H  
HETATM   61  H6  UNL     1       7.434   1.482  -2.385  1.00  0.00           H  
HETATM   62  H7  UNL     1       8.847   2.837  -1.563  1.00  0.00           H  
HETATM   63  H8  UNL     1       5.835   2.850  -1.605  1.00  0.00           H  
HETATM   64  H9  UNL     1       6.306   4.131   0.247  1.00  0.00           H  
HETATM   65  H10 UNL     1       4.612   2.565   0.396  1.00  0.00           H  
HETATM   66  H11 UNL     1       6.098   2.838   1.936  1.00  0.00           H  
HETATM   67  H12 UNL     1       5.388  -1.457  -2.123  1.00  0.00           H  
HETATM   68  H13 UNL     1       6.858  -3.333  -2.276  1.00  0.00           H  
HETATM   69  H14 UNL     1       6.946  -6.144  -0.911  1.00  0.00           H  
HETATM   70  H15 UNL     1       3.915  -5.974  -0.856  1.00  0.00           H  
HETATM   71  H16 UNL     1       2.342  -4.106  -0.637  1.00  0.00           H  
HETATM   72  H17 UNL     1      -0.913  -2.608  -0.793  1.00  0.00           H  
HETATM   73  H18 UNL     1      -2.839  -3.037  -0.696  1.00  0.00           H  
HETATM   74  H19 UNL     1      -5.982  -1.253  -0.670  1.00  0.00           H  
HETATM   75  H20 UNL     1      -6.794  -3.213  -2.892  1.00  0.00           H  
HETATM   76  H21 UNL     1      -6.493  -1.435  -3.045  1.00  0.00           H  
HETATM   77  H22 UNL     1      -8.390  -2.637  -1.209  1.00  0.00           H  
HETATM   78  H23 UNL     1      -6.956  -4.051  -0.670  1.00  0.00           H  
HETATM   79  H24 UNL     1      -7.103  -3.216   1.676  1.00  0.00           H  
HETATM   80  H25 UNL     1      -4.751  -4.582  -0.168  1.00  0.00           H  
HETATM   81  H26 UNL     1      -5.224  -5.422   1.757  1.00  0.00           H  
HETATM   82  H27 UNL     1      -3.484  -3.206   1.530  1.00  0.00           H  
HETATM   83  H28 UNL     1      -4.740  -1.590   2.365  1.00  0.00           H  
HETATM   84  H29 UNL     1      -2.543   1.643   1.840  1.00  0.00           H  
HETATM   85  H30 UNL     1      -2.687   3.805   3.039  1.00  0.00           H  
HETATM   86  H31 UNL     1      -2.122   5.881   1.809  1.00  0.00           H  
HETATM   87  H32 UNL     1      -3.483   6.144   2.930  1.00  0.00           H  
HETATM   88  H33 UNL     1      -4.470   6.844   1.214  1.00  0.00           H  
HETATM   89  H34 UNL     1      -4.803   3.070   3.357  1.00  0.00           H  
HETATM   90  H35 UNL     1      -6.362   4.675   3.140  1.00  0.00           H  
HETATM   91  H36 UNL     1      -5.331   3.768   0.452  1.00  0.00           H  
HETATM   92  H37 UNL     1      -7.216   3.473   1.607  1.00  0.00           H  
HETATM   93  H38 UNL     1      -4.733   1.062   1.752  1.00  0.00           H  
HETATM   94  H39 UNL     1      -4.860   2.168  -0.870  1.00  0.00           H  
HETATM   95  H40 UNL     1       0.635   3.196  -0.524  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   56
CONECT    6    7
CONECT    7    8   10   57
CONECT    8    9   58   59
CONECT    9   60
CONECT   10   11   12   61
CONECT   11   62
CONECT   12   13   14   63
CONECT   13   64
CONECT   14   15   65
CONECT   15   66
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   67
CONECT   19   20   20   68
CONECT   20   21   22
CONECT   21   69
CONECT   22   23   23   70
CONECT   23   71
CONECT   24   25
CONECT   25   26   26   55
CONECT   26   27   72
CONECT   27   28   40   40
CONECT   28   29
CONECT   29   30   38   73
CONECT   30   31
CONECT   31   32   34   74
CONECT   32   33   75   76
CONECT   33   77
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   38   80
CONECT   37   81
CONECT   38   39   82
CONECT   39   83
CONECT   40   41   53
CONECT   41   42
CONECT   42   43   51   84
CONECT   43   44
CONECT   44   45   47   85
CONECT   45   46   86   87
CONECT   46   88
CONECT   47   48   49   89
CONECT   48   90
CONECT   49   50   51   91
CONECT   50   92
CONECT   51   52   93
CONECT   52   94
CONECT   53   54   55   55
CONECT   54   95
END

HMDB0303740
     RDKit          3D
6-Hydroxykaempferol 3,6,7-triglucoside
 95100  0  0  0  0  0  0  0  0999 V2000
    2.3717    1.9571   -0.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    0.7440   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858   -0.2100   -1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    0.2995   -1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869    0.5062   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -0.2106    0.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.1492   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7179   -0.1812    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8153    0.4654    1.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    1.5062   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296    2.0489   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615    2.4895   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    3.6520   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062    1.9425    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    1.9306    1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.5337   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -2.5957   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -2.4052   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -3.4978   -1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -4.7641   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373   -5.8525   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -4.9796   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -3.8823   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.8717   -1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.0364   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888   -1.5369   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6514   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -1.0488   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -2.3172   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   -2.4801   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -2.2473   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -2.2418   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1204   -2.0000   -1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253   -3.2546   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2537   -2.7235    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   -3.8995    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -4.5136    1.7280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -2.7880    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671   -1.7471    1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    0.7097   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770    1.6555   -0.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    2.1239    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    3.4995    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    4.0836    2.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    5.5860    2.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    6.0455    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    3.7777    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    4.9243    2.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507    3.0819    1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600    2.6506    1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    1.8468    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0113    1.3913   -0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.2168   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    2.5471   -0.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727    0.3237   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1712    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -0.5767   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    0.0624   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207   -1.2945    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136   -0.2178    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4340    1.4818   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    2.8367   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    2.8501   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3062    4.1308    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120    2.5646    0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    2.8382    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875   -1.4570   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -3.3325   -2.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458   -6.1440   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -5.9739   -0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -4.1060   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -2.6085   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387   -3.0366   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9824   -1.2528   -0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938   -3.2130   -2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -1.4352   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3898   -2.6373   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9558   -4.0512   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1032   -3.2155    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510   -4.5818   -0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -5.4217    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -3.2057    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -1.5895    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    1.6434    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870    3.8053    3.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    5.8811    1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    6.1443    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699    6.8442    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    3.0703    3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621    4.6754    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    3.7683    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    3.4729    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327    1.0624    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8602    2.1681   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    3.1957   -0.5242 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 27 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 40 53  1  0
 53 54  1  0
 53 55  2  0
 55  2  1  0
 14  5  1  0
 23 17  1  0
 55 25  1  0
 38 29  1  0
 51 42  1  0
  5 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 15 66  1  0
 18 67  1  0
 19 68  1  0
 21 69  1  0
 22 70  1  0
 23 71  1  0
 26 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 37 81  1  0
 38 82  1  0
 39 83  1  0
 42 84  1  0
 44 85  1  0
 45 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
 52 94  1  0
 54 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₂

Average Molecular Weight

788.6575

Monoisotopic Molecular Weight

788.201122964

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O22/c34-6-13-17(38)22(43)25(46)31(51-13)50-12-5-11-16(20(41)29(12)54-32-26(47)23(44)18(39)14(7-35)52-32)21(42)30(28(49-11)9-1-3-10(37)4-2-9)55-33-27(48)24(45)19(40)15(8-36)53-33/h1-5,13-15,17-19,22-27,31-41,43-48H,6-8H2

InChI Key

ZYJKKAOXNQVUMQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Safflower (FooDB: FOOD00042)

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	-1.2	ALOGPS
logP	-4.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	364.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.56 m³·mol⁻¹	ChemAxon
Polarizability	74.28 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]+	255.606	32859911
AllCCS	[M+H-H2O]+	255.407	32859911
AllCCS	[M+Na]+	255.774	32859911
AllCCS	[M+NH4]+	255.743	32859911
AllCCS	[M-H]-	257.703	32859911
AllCCS	[M+Na-2H]-	261.42	32859911
AllCCS	[M+HCOO]-	265.596	32859911
DeepCCS	[M+H]+	261.664	30932474
DeepCCS	[M-H]-	259.562	30932474
DeepCCS	[M-2H]-	293.004	30932474
DeepCCS	[M+Na]+	267.53	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	6813.8	Semi standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	6166.8	Standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C(O)C(O)C1O	13017.5	Standard polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #13	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C1O	6841.4	Semi standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #13	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C1O	6049.6	Standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #13	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C1O	12804.5	Standard polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C(O)C1O	6858.3	Semi standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C(O)C1O	6058.8	Standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC3=C(C(O)=C2OC2OC(CO)C(O)C(O)C2O)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(C2=CC=C(O)C=C2)O3)C(O)C1O	12833.0	Standard polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #2	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	6810.7	Semi standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #2	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	6141.6	Standard non polar	33892256
6-Hydroxykaempferol 3,6,7-triglucoside,1TMS,isomer #2	C[Si](C)(C)OC1=C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	13030.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 10V, Positive-QTOF	splash10-0a6r-0000309300-711fbcc366fab6ef1eec	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 20V, Positive-QTOF	splash10-08fr-0000905000-a1e350cbd008a5dee7a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 40V, Positive-QTOF	splash10-03di-0000903100-7997e5cd832d0dce644a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 10V, Negative-QTOF	splash10-05r9-0100039600-ae8589f494db18aae6ee	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 20V, Negative-QTOF	splash10-0a6r-0100419300-252fe42079f847f7628a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 40V, Negative-QTOF	splash10-03di-1200954000-a5c2cd8e3e7e0ada21ed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 10V, Positive-QTOF	splash10-004r-0000009400-d200633c86a9e41005a2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 20V, Positive-QTOF	splash10-004i-0000009100-124e5176ef7533ade3e7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 40V, Positive-QTOF	splash10-004i-0000009000-ab1396fbffcfda32d16e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 10V, Negative-QTOF	splash10-000i-0000000900-947dd602578d0e927623	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 20V, Negative-QTOF	splash10-000i-0000005900-ac9797bcf4ccbbb81f6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Hydroxykaempferol 3,6,7-triglucoside 40V, Negative-QTOF	splash10-004i-0000009100-db97a3be064535ab2b11	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

FDB020236

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978445

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 6-Hydroxykaempferol 3,6,7-triglucoside (HMDB0303740)

MOL for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

3D MOL for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

3D SDF for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

3D-SDF for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

PDB for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

3D PDB for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

SMILES for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

INCHI for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

Structure for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

3D Structure for HMDB0303740 (6-Hydroxykaempferol 3,6,7-triglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra