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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:07:13 UTC

Update Date

2021-09-23 21:07:14 UTC

HMDB ID

HMDB0302846

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside

Description

Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside can be found in common bean, which makes kaempferol 3-o-beta-d-diglucopyranoside 7-o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241220422D          

 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
   -5.6913   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -1.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5479   -0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5479    0.0462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2624    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
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -2.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8347   -3.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1203   -3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4058   -3.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4058   -2.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6913   -3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -4.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2637   -2.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216    2.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 28  1  0  0  0  0
 31 21  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 32  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
 38 21  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 20  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

HMDB0302846
     RDKit          3D
Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.1127   -0.9489   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.4671   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.5837   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -3.0490   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -2.4500    0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6535   -1.6974   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.8655   -0.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9871    0.0660   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.9943   -1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.9302   -0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6076    3.2165   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    3.8682   -1.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5146    4.7571   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.6565   -2.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    2.9201   -1.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0197    3.6159   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301    2.1547   -0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7304    0.9134   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    1.9185    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8753    2.8598    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.7776   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3144   -1.6475    0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -3.2461   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1687   -3.5993   -1.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -3.3655    0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6933   -2.8577    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.1540    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.3259    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.5853    2.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -5.7076    3.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -6.6200    3.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -7.7557    3.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -6.3705    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -5.2372    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.6148    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -1.5764    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -1.0741    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    0.0318    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    0.4671    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913    1.4994    0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0062    2.3140    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563    3.5230    0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7469    4.4539    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8194    3.8880    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    3.3325   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6906    4.4758   -1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851    2.1461   -1.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7094    1.7628   -1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373    0.9735   -0.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3595    0.0223   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.6515   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.1554   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    0.8115   -2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.9466   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.6526    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.3552    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    0.5004   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -0.5999   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.7703   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    4.5728   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    4.1588   -3.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    5.3647   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.5242   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.2730   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998    3.1357   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    2.6587    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    0.4232   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    0.9266    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    2.5900    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.5514   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -2.1618    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -3.8702   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -4.5629   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -4.4027    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -3.5428    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -3.8707    3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -5.9142    4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -8.6286    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -7.0567    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -5.1165    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.5662    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.0993   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224    4.0154    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899    4.4833    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9310    5.4857    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1455    4.5546    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4530    3.2445    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911    4.2808   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871    2.3485   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8006    1.5883   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4359    0.5744    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9544   -0.7792   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.5041   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    0.6980   -2.6046 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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 38 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54  2  1  0
 25  5  1  0
 34 28  1  0
 54 36  1  0
 19 10  1  0
 49 40  1  0
  5 55  1  1
  7 56  1  1
  8 57  1  0
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 10 59  1  1
 12 60  1  1
 13 61  1  0
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 47 89  1  6
 48 90  1  0
 49 91  1  1
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  END


  Mrv0541 02241220422D          

 54 59  0  0  0  0            999 V2000
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   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8334    0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347   -2.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8347   -3.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1203   -3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.4058   -2.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.5492   -3.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2637   -2.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9782    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6926    2.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6926    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9782    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2637    1.6961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2637    2.5211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5492    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4071    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4071    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1216    2.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
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 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
 31 21  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 32  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
 38 21  1  1  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
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 42 43  1  0  0  0  0
 49 20  1  1  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 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>
HMDB0302846

> <DATABASE_NAME>
hmdb

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

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

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.6581

> <EXACT_MASS>
772.206208342

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
73.26783992424495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.8801737133333334

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737944094570976

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101991237542267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
171.8523

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302846
     RDKit          3D
Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.1127   -0.9489   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.4671   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.5837   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -3.0490   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -2.4500    0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6535   -1.6974   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.8655   -0.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9871    0.0660   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.9943   -1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.9302   -0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6076    3.2165   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    3.8682   -1.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5146    4.7571   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.6565   -2.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    2.9201   -1.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0197    3.6159   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301    2.1547   -0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7304    0.9134   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    1.9185    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8753    2.8598    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.7776   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3144   -1.6475    0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -3.2461   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1687   -3.5993   -1.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -3.3655    0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6933   -2.8577    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.1540    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.3259    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.5853    2.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -5.7076    3.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -6.6200    3.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -7.7557    3.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -6.3705    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -5.2372    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.6148    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -1.5764    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -1.0741    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    0.0318    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    0.4671    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913    1.4994    0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0062    2.3140    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563    3.5230    0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7469    4.4539    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8194    3.8880    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    3.3325   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6906    4.4758   -1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851    2.1461   -1.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7094    1.7628   -1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373    0.9735   -0.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3595    0.0223   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.6515   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.1554   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    0.8115   -2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.9466   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3109   -0.3552    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    0.5004   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -0.5999   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.7703   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    4.5728   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    4.1588   -3.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    5.3647   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.5242   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.2730   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998    3.1357   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    2.6587    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    0.4232   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    0.9266    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    2.5900    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.5514   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -2.1618    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -3.8702   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -4.5629   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -4.4027    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -3.5428    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -3.8707    3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -5.9142    4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -8.6286    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -7.0567    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -5.1165    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.5662    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.0993   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224    4.0154    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899    4.4833    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9310    5.4857    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1455    4.5546    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4530    3.2445    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911    4.2808   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871    2.3485   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8006    1.5883   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4359    0.5744    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9544   -0.7792   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.5041   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    0.6980   -2.6046 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
 12 15  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
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 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
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 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
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 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
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 42 45  1  0
 45 46  1  0
 45 47  1  0
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 25  5  1  0
 34 28  1  0
 54 36  1  0
 19 10  1  0
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  5 55  1  1
  7 56  1  1
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 32 78  1  0
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 34 80  1  0
 37 81  1  0
 40 82  1  6
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 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  6
 48 90  1  0
 49 91  1  1
 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     -10.624  -3.764   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      -7.956  -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      -7.956   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      -7.956  -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      -5.289   0.856   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -13.291  -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     -13.291  -6.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.957  -6.074   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.957  -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     -13.291  -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     -17.292  -4.534   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -18.626   5.476   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -19.960   4.706   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.960   3.166   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.626   2.396   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.292   3.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.292   4.706   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -15.959   2.396   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -18.626   0.856   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -21.293   2.396   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -21.293   5.476   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -22.627   4.706   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   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   49                                                       
CONECT   21   31   38                                                       
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   32                                                  
CONECT   27   22   26   28                                                  
CONECT   28    9   27                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   21   23                                                       
CONECT   32   26                                                            
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   21   33   37                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42                                                            
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   20   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    HMDB0302846
HETATM    1  O1  UNL     1      -0.113  -0.949  -1.719  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.786  -1.467  -0.810  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.289  -2.584  -0.114  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.978  -3.049  -0.505  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.158  -2.450   0.009  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.654  -1.697  -1.094  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.700  -0.865  -0.626  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.987   0.066  -1.773  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.953   0.994  -1.605  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.803   1.930  -0.619  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.608   3.217  -1.173  1.00  0.00           O  
HETATM   12  C7  UNL     1       5.774   3.868  -1.470  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.515   4.757  -2.694  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.511   5.657  -2.352  1.00  0.00           O  
HETATM   15  C9  UNL     1       6.893   2.920  -1.795  1.00  0.00           C  
HETATM   16  O7  UNL     1       8.020   3.616  -2.234  1.00  0.00           O  
HETATM   17  C10 UNL     1       7.230   2.155  -0.533  1.00  0.00           C  
HETATM   18  O8  UNL     1       7.730   0.913  -0.911  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.985   1.919   0.295  1.00  0.00           C  
HETATM   20  O9  UNL     1       5.875   2.860   1.322  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.875  -1.778  -0.337  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.314  -1.648   0.978  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.446  -3.246  -0.463  1.00  0.00           C  
HETATM   24  O11 UNL     1       4.169  -3.599  -1.760  1.00  0.00           O  
HETATM   25  C14 UNL     1       3.230  -3.365   0.457  1.00  0.00           C  
HETATM   26  O12 UNL     1       3.693  -2.858   1.705  1.00  0.00           O  
HETATM   27  C15 UNL     1      -1.017  -3.154   0.874  1.00  0.00           C  
HETATM   28  C16 UNL     1      -0.609  -4.326   1.669  1.00  0.00           C  
HETATM   29  C17 UNL     1      -1.274  -4.585   2.863  1.00  0.00           C  
HETATM   30  C18 UNL     1      -0.967  -5.708   3.592  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.014  -6.620   3.205  1.00  0.00           C  
HETATM   32  O13 UNL     1       0.309  -7.756   3.927  1.00  0.00           O  
HETATM   33  C20 UNL     1       0.655  -6.371   2.013  1.00  0.00           C  
HETATM   34  C21 UNL     1       0.335  -5.237   1.290  1.00  0.00           C  
HETATM   35  O14 UNL     1      -2.204  -2.615   1.157  1.00  0.00           O  
HETATM   36  C22 UNL     1      -2.701  -1.576   0.533  1.00  0.00           C  
HETATM   37  C23 UNL     1      -3.946  -1.074   0.881  1.00  0.00           C  
HETATM   38  C24 UNL     1      -4.471   0.032   0.208  1.00  0.00           C  
HETATM   39  O15 UNL     1      -5.707   0.467   0.606  1.00  0.00           O  
HETATM   40  C25 UNL     1      -6.491   1.499   0.147  1.00  0.00           C  
HETATM   41  O16 UNL     1      -7.006   2.314   1.169  1.00  0.00           O  
HETATM   42  C26 UNL     1      -7.356   3.523   0.574  1.00  0.00           C  
HETATM   43  C27 UNL     1      -7.747   4.454   1.708  1.00  0.00           C  
HETATM   44  O17 UNL     1      -8.819   3.888   2.390  1.00  0.00           O  
HETATM   45  C28 UNL     1      -8.527   3.332  -0.339  1.00  0.00           C  
HETATM   46  O18 UNL     1      -8.691   4.476  -1.116  1.00  0.00           O  
HETATM   47  C29 UNL     1      -8.385   2.146  -1.255  1.00  0.00           C  
HETATM   48  O19 UNL     1      -9.709   1.763  -1.576  1.00  0.00           O  
HETATM   49  C30 UNL     1      -7.737   0.974  -0.593  1.00  0.00           C  
HETATM   50  O20 UNL     1      -7.360   0.022  -1.525  1.00  0.00           O  
HETATM   51  C31 UNL     1      -3.794   0.651  -0.797  1.00  0.00           C  
HETATM   52  C32 UNL     1      -2.524   0.155  -1.165  1.00  0.00           C  
HETATM   53  O21 UNL     1      -1.903   0.811  -2.166  1.00  0.00           O  
HETATM   54  C33 UNL     1      -2.010  -0.947  -0.490  1.00  0.00           C  
HETATM   55  H1  UNL     1       1.871  -1.653   0.748  1.00  0.00           H  
HETATM   56  H2  UNL     1       3.311  -0.355   0.266  1.00  0.00           H  
HETATM   57  H3  UNL     1       3.020   0.500  -2.123  1.00  0.00           H  
HETATM   58  H4  UNL     1       4.315  -0.600  -2.623  1.00  0.00           H  
HETATM   59  H5  UNL     1       3.878   1.770  -0.013  1.00  0.00           H  
HETATM   60  H6  UNL     1       6.118   4.573  -0.675  1.00  0.00           H  
HETATM   61  H7  UNL     1       5.275   4.159  -3.592  1.00  0.00           H  
HETATM   62  H8  UNL     1       6.456   5.365  -2.828  1.00  0.00           H  
HETATM   63  H9  UNL     1       4.893   6.524  -2.049  1.00  0.00           H  
HETATM   64  H10 UNL     1       6.583   2.273  -2.633  1.00  0.00           H  
HETATM   65  H11 UNL     1       8.800   3.136  -1.867  1.00  0.00           H  
HETATM   66  H12 UNL     1       8.017   2.659   0.060  1.00  0.00           H  
HETATM   67  H13 UNL     1       8.132   0.423  -0.149  1.00  0.00           H  
HETATM   68  H14 UNL     1       6.072   0.927   0.762  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.162   2.590   1.949  1.00  0.00           H  
HETATM   70  H16 UNL     1       5.742  -1.551  -0.982  1.00  0.00           H  
HETATM   71  H17 UNL     1       6.161  -2.162   1.048  1.00  0.00           H  
HETATM   72  H18 UNL     1       5.245  -3.870  -0.015  1.00  0.00           H  
HETATM   73  H19 UNL     1       3.916  -4.563  -1.748  1.00  0.00           H  
HETATM   74  H20 UNL     1       2.995  -4.403   0.653  1.00  0.00           H  
HETATM   75  H21 UNL     1       4.174  -3.543   2.208  1.00  0.00           H  
HETATM   76  H22 UNL     1      -2.036  -3.871   3.190  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.483  -5.914   4.525  1.00  0.00           H  
HETATM   78  H24 UNL     1      -0.201  -8.629   3.739  1.00  0.00           H  
HETATM   79  H25 UNL     1       1.418  -7.057   1.655  1.00  0.00           H  
HETATM   80  H26 UNL     1       0.864  -5.116   0.359  1.00  0.00           H  
HETATM   81  H27 UNL     1      -4.492  -1.566   1.685  1.00  0.00           H  
HETATM   82  H28 UNL     1      -5.960   2.099  -0.615  1.00  0.00           H  
HETATM   83  H29 UNL     1      -6.522   4.015   0.042  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.890   4.483   2.409  1.00  0.00           H  
HETATM   85  H31 UNL     1      -7.931   5.486   1.391  1.00  0.00           H  
HETATM   86  H32 UNL     1      -9.146   4.555   3.056  1.00  0.00           H  
HETATM   87  H33 UNL     1      -9.453   3.245   0.296  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.191   4.281  -1.951  1.00  0.00           H  
HETATM   89  H35 UNL     1      -7.887   2.348  -2.205  1.00  0.00           H  
HETATM   90  H36 UNL     1      -9.801   1.588  -2.560  1.00  0.00           H  
HETATM   91  H37 UNL     1      -8.436   0.574   0.165  1.00  0.00           H  
HETATM   92  H38 UNL     1      -7.954  -0.779  -1.378  1.00  0.00           H  
HETATM   93  H39 UNL     1      -4.208   1.504  -1.311  1.00  0.00           H  
HETATM   94  H40 UNL     1      -1.065   0.698  -2.605  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   54
CONECT    3    4   27   27
CONECT    4    5
CONECT    5    6   25   55
CONECT    6    7
CONECT    7    8   21   56
CONECT    8    9   57   58
CONECT    9   10
CONECT   10   11   19   59
CONECT   11   12
CONECT   12   13   15   60
CONECT   13   14   61   62
CONECT   14   63
CONECT   15   16   17   64
CONECT   16   65
CONECT   17   18   19   66
CONECT   18   67
CONECT   19   20   68
CONECT   20   69
CONECT   21   22   23   70
CONECT   22   71
CONECT   23   24   25   72
CONECT   24   73
CONECT   25   26   74
CONECT   26   75
CONECT   27   28   35
CONECT   28   29   29   34
CONECT   29   30   76
CONECT   30   31   31   77
CONECT   31   32   33
CONECT   32   78
CONECT   33   34   34   79
CONECT   34   80
CONECT   35   36
CONECT   36   37   37   54
CONECT   37   38   81
CONECT   38   39   51   51
CONECT   39   40
CONECT   40   41   49   82
CONECT   41   42
CONECT   42   43   45   83
CONECT   43   44   84   85
CONECT   44   86
CONECT   45   46   47   87
CONECT   46   88
CONECT   47   48   49   89
CONECT   48   90
CONECT   49   50   91
CONECT   50   92
CONECT   51   52   93
CONECT   52   53   54   54
CONECT   53   94
END

HMDB0302846
     RDKit          3D
Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside
 94 99  0  0  0  0  0  0  0  0999 V2000
   -0.1127   -0.9489   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -1.4671   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.5837   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -3.0490   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -2.4500    0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6535   -1.6974   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.8655   -0.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9871    0.0660   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9533    0.9943   -1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    1.9302   -0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6076    3.2165   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    3.8682   -1.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5146    4.7571   -2.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.6565   -2.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    2.9201   -1.7947 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0197    3.6159   -2.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301    2.1547   -0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7304    0.9134   -0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    1.9185    0.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8753    2.8598    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.7776   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3144   -1.6475    0.9781 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4459   -3.2461   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1687   -3.5993   -1.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -3.3655    0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6933   -2.8577    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -3.1540    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.3259    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -4.5853    2.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -5.7076    3.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -6.6200    3.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -7.7557    3.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6551   -6.3705    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -5.2372    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.6148    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -1.5764    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -1.0741    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    0.0318    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074    0.4671    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4913    1.4994    0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0062    2.3140    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563    3.5230    0.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7469    4.4539    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8194    3.8880    2.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5273    3.3325   -0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6906    4.4758   -1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3851    2.1461   -1.2552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7094    1.7628   -1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373    0.9735   -0.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3595    0.0223   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    0.6515   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.1554   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029    0.8115   -2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.9466   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.6526    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.3552    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    0.5004   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -0.5999   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    1.7703   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179    4.5728   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    4.1588   -3.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    5.3647   -2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    6.5242   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.2730   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998    3.1357   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0173    2.6587    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    0.4232   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    0.9266    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    2.5900    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416   -1.5514   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -2.1618    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -3.8702   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156   -4.5629   -1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -4.4027    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -3.5428    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -3.8707    3.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -5.9142    4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -8.6286    3.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -7.0567    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -5.1165    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918   -1.5662    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9599    2.0993   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224    4.0154    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8899    4.4833    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9310    5.4857    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1455    4.5546    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4530    3.2445    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911    4.2808   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8871    2.3485   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8006    1.5883   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4359    0.5744    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9544   -0.7792   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    1.5041   -1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    0.6980   -2.6046 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
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  3 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 27 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 38 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54  2  1  0
 25  5  1  0
 34 28  1  0
 54 36  1  0
 19 10  1  0
 49 40  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
 14 63  1  0
 15 64  1  6
 16 65  1  0
 17 66  1  1
 18 67  1  0
 19 68  1  1
 20 69  1  0
 21 70  1  6
 22 71  1  0
 23 72  1  1
 24 73  1  0
 25 74  1  1
 26 75  1  0
 29 76  1  0
 30 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
 37 81  1  0
 40 82  1  6
 42 83  1  6
 43 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  1
 46 88  1  0
 47 89  1  6
 48 90  1  0
 49 91  1  1
 50 92  1  0
 51 93  1  0
 53 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-O-b-D-diglucopyranoside 7-O-b-D-glucopyranoside	Generator
Kaempferol 3-O-β-D-diglucopyranoside 7-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

XQMSVCWAXNJPDA-GZIDCZEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Secondary alcohol
Chlorohydrin
Lactone
Halohydrin
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organohalogen compound
Organochloride
Organooxygen compound
Alcohol
Organic oxygen compound
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common bean (FooDB: FOOD00134)

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	-3.9	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.85 m³·mol⁻¹	ChemAxon
Polarizability	73.27 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]+	253.25	32859911
AllCCS	[M+H-H2O]+	253.052	32859911
AllCCS	[M+Na]+	253.416	32859911
AllCCS	[M+NH4]+	253.385	32859911
AllCCS	[M-H]-	252.64	32859911
AllCCS	[M+Na-2H]-	256.532	32859911
AllCCS	[M+HCOO]-	260.897	32859911
DeepCCS	[M+H]+	252.253	30932474
DeepCCS	[M-H]-	250.6	30932474
DeepCCS	[M-2H]-	284.635	30932474
DeepCCS	[M+Na]+	258.41	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0bu4-0140963800-de3fc4bf37437fd7071a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-000j-0190741100-a0a9b1d954197f3f3a76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-000i-0290310100-6adc24ced762f639743d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0kos-2413525900-02f0481be45f94492e04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0h04-3732934500-7015604e45a724f5ecab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-005j-3393401000-b273fb2b53eee0529c18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-03k9-0000009400-d76783ef8df4d738f083	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-03di-0000009100-5e3f9e7e59d3b786cddd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-03di-0000009000-5c4a382bca477bf51f4a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-00di-0000000900-7f705fc035864b3c52e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-05fr-0000005900-1185a9083e62bbc35663	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0a4i-0000009100-c41cc80bfffb55c7b6cc	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

FDB006527

KNApSAcK ID

Not Available

Chemspider ID

59696402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside (HMDB0302846)

MOL for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D MOL for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D SDF for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D-SDF for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

PDB for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D PDB for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

SMILES for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

INCHI for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

Structure for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

3D Structure for HMDB0302846 (Kaempferol 3-O-beta-D-diglucopyranoside 7-O-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra