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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:12:56 UTC

Update Date

2021-09-23 03:12:56 UTC

HMDB ID

HMDB0301870

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside

Description

Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside can be found in cauliflower, which makes kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1652309232105132D          

 83 89  0  0  1  0            999 V2000
   -2.8579   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 31 49  2  0  0  0  0
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 50 52  2  0  0  0  0
 29 52  1  0  0  0  0
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 55 61  1  0  0  0  0
 23 62  1  0  0  0  0
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 81 83  1  0  0  0  0
M  END

HMDB0301870
     RDKit          3D
Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    6.3654   -0.1060    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    0.3331    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.7155    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.2474    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    3.6158    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    4.0785    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    5.3724    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    6.2630    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    7.5767    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    5.8517   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    6.6769   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    4.5222    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -0.5954    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -1.9042    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.2554    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -2.5667    3.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -3.5457    2.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6282   -3.2799    2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -4.4044    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -5.8665    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -6.0775    3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -4.1815    1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -2.9448    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7674   -2.7802    0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -3.1536   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -2.4590   -0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0560   -2.5302   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -1.4979   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -1.4310   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -2.4266   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -2.0660   -2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -2.9596   -3.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -4.2592   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -5.1955   -4.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -4.6417   -2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.7076   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.3784   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.6144    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.6627    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    2.7245    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    3.7751    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    3.9780    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6595    5.2006   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    6.2525    0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0765    7.5037   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344    7.3316   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    6.0175    1.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3152    5.8749    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    4.7690    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    4.4203    2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    3.6093    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    2.6617    2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    2.7472    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.6891    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    1.7095    2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.6243    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.4368    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.4386    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.9541   -2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -4.0218   -2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.6218   -3.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -5.7149   -4.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -5.1508   -1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8050   -5.9429   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -4.6568   -0.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309232105132D          

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M  END
> <DATABASE_ID>
HMDB0301870

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=C([H])C1=CC(O)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(OC2([H])[C@]([H])(OC3=C(OC4=CC(O[C@]5([H])O[C@@]([H])(CO)[C@@]([H])(O)C([H])(O)C5([H])O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC([H])(CO)[C@@]([H])(O)[C@]2([H])O)OC([H])(CO)[C@@]([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/t23-,24?,25?,28+,29+,30+,32?,33?,34-,35?,38?,39?,40+,41-,42-/m0/s1

> <INCHI_KEY>
VJUZSHIQLQQUEB-ANNTUHIASA-N

> <FORMULA>
C42H46O24

> <MOLECULAR_WEIGHT>
934.806

> <EXACT_MASS>
934.237902361

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
90.18472217549784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.4534136386666665

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.47267378591755

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080105603105612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

> <JCHEM_POLAR_SURFACE_AREA>
391.2000000000001

> <JCHEM_REFRACTIVITY>
215.38180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301870
     RDKit          3D
Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    6.3654   -0.1060    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    0.3331    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.7155    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.2474    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    3.6158    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    4.0785    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    5.3724    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    6.2630    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    7.5767    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    5.8517   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    6.6769   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    4.5222    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -0.5954    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -1.9042    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.2554    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -2.5667    3.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -3.5457    2.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6282   -3.2799    2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -4.4044    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -5.8665    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -6.0775    3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -4.1815    1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -2.9448    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7674   -2.7802    0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -3.1536   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -2.4590   -0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0560   -2.5302   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -1.4979   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -1.4310   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -2.4266   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -2.0660   -2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -2.9596   -3.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -4.2592   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -5.1955   -4.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -4.6417   -2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.7076   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.3784   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.6144    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.6627    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    2.7245    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    3.7751    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    3.9780    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6595    5.2006   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    6.2525    0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0765    7.5037   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344    7.3316   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    6.0175    1.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3152    5.8749    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    4.7690    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    4.4203    2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    3.6093    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    2.6617    2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    2.7472    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.6891    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    1.7095    2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.6243    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.4368    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.4386    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.9541   -2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -4.0218   -2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.6218   -3.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -5.7149   -4.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -5.1508   -1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8050   -5.9429   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -4.6568   -0.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6404   -4.6533    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    2.3593   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    1.5973    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    3.3860    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    5.7486    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    8.2288   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    7.6403   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    4.2452   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -1.9973    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -1.5009    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -3.5232    4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -4.1395    3.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633   -3.2775    3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -4.2757    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9639   -6.1410    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -6.4585    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -6.8528    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -3.2722   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -3.3047   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.3515   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.0489   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -2.6896   -4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -5.3355   -5.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -5.6526   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -4.0488   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.5897   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    3.2149   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    6.3621    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    8.3938    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    7.7008   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092    6.4914   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6847    6.8639    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2545    6.0485    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596    5.0064    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1564    4.0884    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417    3.2045    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257    2.1505    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.5487    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    2.4793    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -3.7324   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -3.8511   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -5.0309   -3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -6.5711   -3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -5.8166   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -6.7612   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -5.1069    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -4.2203    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  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  2  0
 53 54  1  0
 54 55  1  0
 54 56  2  0
 56 57  1  0
 57 58  2  0
 26 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 60 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 12  5  1  0
 23 14  1  0
 65 25  1  0
 57 28  1  0
 36 30  1  0
 56 38  1  0
 51 42  1  0
  3 67  1  0
  4 68  1  0
  6 69  1  0
  7 70  1  0
  9 71  1  0
 11 72  1  0
 12 73  1  0
 14 74  1  0
 15 75  1  0
 16 76  1  0
 17 77  1  1
 18 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 23 83  1  6
 25 84  1  0
 26 85  1  6
 31 86  1  0
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 34 88  1  0
 35 89  1  0
 36 90  1  0
 39 91  1  0
 42 92  1  6
 44 93  1  1
 45 94  1  0
 45 95  1  0
 46 96  1  0
 47 97  1  1
 48 98  1  0
 49 99  1  0
 50100  1  0
 51101  1  0
 52102  1  0
 53103  1  0
 55104  1  0
 60105  1  0
 61106  1  0
 61107  1  0
 62108  1  0
 63109  1  1
 64110  1  0
 65111  1  1
 66112  1  0
M  END

HEADER    PROTEIN                                 23-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-SEP-21         0                                  
HETATM    1  H   UNK     0      -5.335  -0.000   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      -9.336  -0.770   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      13.337  -1.540   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      12.003  -3.850   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
HETATM   45  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   72  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      -6.668  -8.470   0.000  0.00  0.00           H+0
HETATM   76  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM   80  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   83  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   81                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   73                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   70                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   62                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   53                                                  
CONECT   27   26   28   55                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   46                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   36   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   33   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   31   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   29   53                                                  
CONECT   53   52   26   54                                                  
CONECT   54   53                                                            
CONECT   55   27   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   55                                                       
CONECT   62   23   63                                                       
CONECT   63   62   64   65   67                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   63   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   21   71   72                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   18   74                                                       
CONECT   74   73   75   76   78                                             
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   74   79   80   81                                             
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   78   16   82   83                                             
CONECT   82   81                                                            
CONECT   83   81                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  178    0
END

COMPND    HMDB0301870
HETATM    1  O1  UNL     1       6.365  -0.106   0.060  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.319   0.333   0.596  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.992   1.716   0.367  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.924   2.247   0.892  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.468   3.616   0.756  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.305   4.078   1.326  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.881   5.372   1.219  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.675   6.263   0.492  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.260   7.577   0.374  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.838   5.852  -0.092  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.689   6.677  -0.832  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.222   4.522   0.049  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.617  -0.595   1.347  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.000  -1.904   1.535  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.500  -2.255   2.933  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.511  -2.567   3.825  1.00  0.00           O  
HETATM   17  C12 UNL     1       6.329  -3.546   2.734  1.00  0.00           C  
HETATM   18  O6  UNL     1       7.628  -3.280   2.364  1.00  0.00           O  
HETATM   19  C13 UNL     1       5.698  -4.404   1.672  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.893  -5.867   2.045  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.380  -6.078   3.315  1.00  0.00           O  
HETATM   22  O8  UNL     1       4.321  -4.181   1.698  1.00  0.00           O  
HETATM   23  C15 UNL     1       4.123  -2.945   0.972  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.767  -2.780   0.896  1.00  0.00           O  
HETATM   25  C16 UNL     1       2.284  -3.154  -0.358  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.169  -2.459  -0.962  1.00  0.00           C  
HETATM   27  O10 UNL     1      -0.056  -2.530  -0.238  1.00  0.00           O  
HETATM   28  C18 UNL     1      -0.974  -1.498  -0.161  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.109  -1.431  -0.925  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.545  -2.427  -1.900  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.548  -2.066  -2.780  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.089  -2.960  -3.661  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.637  -4.259  -3.692  1.00  0.00           C  
HETATM   34  O11 UNL     1      -4.159  -5.196  -4.571  1.00  0.00           O  
HETATM   35  C24 UNL     1      -2.628  -4.642  -2.815  1.00  0.00           C  
HETATM   36  C25 UNL     1      -2.099  -3.708  -1.930  1.00  0.00           C  
HETATM   37  O12 UNL     1      -2.920  -0.378  -0.788  1.00  0.00           O  
HETATM   38  C26 UNL     1      -2.729   0.614   0.029  1.00  0.00           C  
HETATM   39  C27 UNL     1      -3.643   1.663   0.090  1.00  0.00           C  
HETATM   40  C28 UNL     1      -3.491   2.724   0.929  1.00  0.00           C  
HETATM   41  O13 UNL     1      -4.359   3.775   1.030  1.00  0.00           O  
HETATM   42  C29 UNL     1      -5.545   3.978   0.322  1.00  0.00           C  
HETATM   43  O14 UNL     1      -5.660   5.201  -0.292  1.00  0.00           O  
HETATM   44  C30 UNL     1      -6.013   6.252   0.512  1.00  0.00           C  
HETATM   45  C31 UNL     1      -6.077   7.504  -0.357  1.00  0.00           C  
HETATM   46  O15 UNL     1      -7.034   7.332  -1.363  1.00  0.00           O  
HETATM   47  C32 UNL     1      -7.413   6.017   1.051  1.00  0.00           C  
HETATM   48  O16 UNL     1      -8.315   5.875   0.016  1.00  0.00           O  
HETATM   49  C33 UNL     1      -7.344   4.769   1.907  1.00  0.00           C  
HETATM   50  O17 UNL     1      -8.683   4.420   2.202  1.00  0.00           O  
HETATM   51  C34 UNL     1      -6.757   3.609   1.176  1.00  0.00           C  
HETATM   52  O18 UNL     1      -6.319   2.662   2.103  1.00  0.00           O  
HETATM   53  C35 UNL     1      -2.365   2.747   1.756  1.00  0.00           C  
HETATM   54  C36 UNL     1      -1.450   1.689   1.688  1.00  0.00           C  
HETATM   55  O19 UNL     1      -0.325   1.709   2.517  1.00  0.00           O  
HETATM   56  C37 UNL     1      -1.608   0.624   0.841  1.00  0.00           C  
HETATM   57  C38 UNL     1      -0.747  -0.437   0.731  1.00  0.00           C  
HETATM   58  O20 UNL     1       0.277  -0.439   1.466  1.00  0.00           O  
HETATM   59  O21 UNL     1       0.949  -2.954  -2.242  1.00  0.00           O  
HETATM   60  C39 UNL     1       1.697  -4.022  -2.622  1.00  0.00           C  
HETATM   61  C40 UNL     1       1.033  -4.622  -3.876  1.00  0.00           C  
HETATM   62  O22 UNL     1       1.777  -5.715  -4.329  1.00  0.00           O  
HETATM   63  C41 UNL     1       1.694  -5.151  -1.610  1.00  0.00           C  
HETATM   64  O23 UNL     1       2.805  -5.943  -1.894  1.00  0.00           O  
HETATM   65  C42 UNL     1       1.807  -4.657  -0.207  1.00  0.00           C  
HETATM   66  O24 UNL     1       0.640  -4.653   0.522  1.00  0.00           O  
HETATM   67  H1  UNL     1       5.622   2.359  -0.259  1.00  0.00           H  
HETATM   68  H2  UNL     1       3.279   1.597   1.510  1.00  0.00           H  
HETATM   69  H3  UNL     1       1.679   3.386   1.898  1.00  0.00           H  
HETATM   70  H4  UNL     1       0.968   5.749   1.662  1.00  0.00           H  
HETATM   71  H5  UNL     1       2.794   8.229  -0.134  1.00  0.00           H  
HETATM   72  H6  UNL     1       4.485   7.640  -0.975  1.00  0.00           H  
HETATM   73  H7  UNL     1       5.145   4.245  -0.428  1.00  0.00           H  
HETATM   74  H8  UNL     1       5.983  -1.997   0.928  1.00  0.00           H  
HETATM   75  H9  UNL     1       6.224  -1.501   3.227  1.00  0.00           H  
HETATM   76  H10 UNL     1       4.479  -3.523   4.033  1.00  0.00           H  
HETATM   77  H11 UNL     1       6.369  -4.139   3.672  1.00  0.00           H  
HETATM   78  H12 UNL     1       8.263  -3.277   3.125  1.00  0.00           H  
HETATM   79  H13 UNL     1       6.149  -4.276   0.675  1.00  0.00           H  
HETATM   80  H14 UNL     1       6.964  -6.141   1.957  1.00  0.00           H  
HETATM   81  H15 UNL     1       5.275  -6.458   1.324  1.00  0.00           H  
HETATM   82  H16 UNL     1       5.772  -6.853   3.783  1.00  0.00           H  
HETATM   83  H17 UNL     1       4.481  -3.272  -0.056  1.00  0.00           H  
HETATM   84  H18 UNL     1       3.133  -3.305  -1.050  1.00  0.00           H  
HETATM   85  H19 UNL     1       1.371  -1.352  -1.099  1.00  0.00           H  
HETATM   86  H20 UNL     1      -3.945  -1.049  -2.801  1.00  0.00           H  
HETATM   87  H21 UNL     1      -4.883  -2.690  -4.361  1.00  0.00           H  
HETATM   88  H22 UNL     1      -3.773  -5.336  -5.488  1.00  0.00           H  
HETATM   89  H23 UNL     1      -2.224  -5.653  -2.784  1.00  0.00           H  
HETATM   90  H24 UNL     1      -1.314  -4.049  -1.241  1.00  0.00           H  
HETATM   91  H25 UNL     1      -4.486   1.590  -0.565  1.00  0.00           H  
HETATM   92  H26 UNL     1      -5.588   3.215  -0.515  1.00  0.00           H  
HETATM   93  H27 UNL     1      -5.323   6.362   1.346  1.00  0.00           H  
HETATM   94  H28 UNL     1      -6.362   8.394   0.273  1.00  0.00           H  
HETATM   95  H29 UNL     1      -5.073   7.701  -0.746  1.00  0.00           H  
HETATM   96  H30 UNL     1      -6.809   6.491  -1.847  1.00  0.00           H  
HETATM   97  H31 UNL     1      -7.685   6.864   1.696  1.00  0.00           H  
HETATM   98  H32 UNL     1      -9.255   6.049   0.268  1.00  0.00           H  
HETATM   99  H33 UNL     1      -6.860   5.006   2.855  1.00  0.00           H  
HETATM  100  H34 UNL     1      -9.156   4.088   1.393  1.00  0.00           H  
HETATM  101  H35 UNL     1      -7.542   3.204   0.510  1.00  0.00           H  
HETATM  102  H36 UNL     1      -7.126   2.151   2.414  1.00  0.00           H  
HETATM  103  H37 UNL     1      -2.167   3.549   2.445  1.00  0.00           H  
HETATM  104  H38 UNL     1      -0.190   2.479   3.136  1.00  0.00           H  
HETATM  105  H39 UNL     1       2.707  -3.732  -2.899  1.00  0.00           H  
HETATM  106  H40 UNL     1       0.851  -3.851  -4.623  1.00  0.00           H  
HETATM  107  H41 UNL     1       0.073  -5.031  -3.510  1.00  0.00           H  
HETATM  108  H42 UNL     1       1.406  -6.571  -3.994  1.00  0.00           H  
HETATM  109  H43 UNL     1       0.797  -5.817  -1.755  1.00  0.00           H  
HETATM  110  H44 UNL     1       2.814  -6.761  -1.308  1.00  0.00           H  
HETATM  111  H45 UNL     1       2.637  -5.107   0.373  1.00  0.00           H  
HETATM  112  H46 UNL     1       0.840  -4.220   1.391  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6    6   12
CONECT    6    7   69
CONECT    7    8    8   70
CONECT    8    9   10
CONECT    9   71
CONECT   10   11   12   12
CONECT   11   72
CONECT   12   73
CONECT   13   14
CONECT   14   15   23   74
CONECT   15   16   17   75
CONECT   16   76
CONECT   17   18   19   77
CONECT   18   78
CONECT   19   20   22   79
CONECT   20   21   80   81
CONECT   21   82
CONECT   22   23
CONECT   23   24   83
CONECT   24   25
CONECT   25   26   65   84
CONECT   26   27   59   85
CONECT   27   28
CONECT   28   29   29   57
CONECT   29   30   37
CONECT   30   31   31   36
CONECT   31   32   86
CONECT   32   33   33   87
CONECT   33   34   35
CONECT   34   88
CONECT   35   36   36   89
CONECT   36   90
CONECT   37   38
CONECT   38   39   39   56
CONECT   39   40   91
CONECT   40   41   53   53
CONECT   41   42
CONECT   42   43   51   92
CONECT   43   44
CONECT   44   45   47   93
CONECT   45   46   94   95
CONECT   46   96
CONECT   47   48   49   97
CONECT   48   98
CONECT   49   50   51   99
CONECT   50  100
CONECT   51   52  101
CONECT   52  102
CONECT   53   54  103
CONECT   54   55   56   56
CONECT   55  104
CONECT   56   57
CONECT   57   58   58
CONECT   59   60
CONECT   60   61   63  105
CONECT   61   62  106  107
CONECT   62  108
CONECT   63   64   65  109
CONECT   64  110
CONECT   65   66  111
CONECT   66  112
END

HMDB0301870
     RDKit          3D
Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside
112118  0  0  0  0  0  0  0  0999 V2000
    6.3654   -0.1060    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    0.3331    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.7155    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240    2.2474    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    3.6158    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3046    4.0785    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    5.3724    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    6.2630    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604    7.5767    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    5.8517   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889    6.6769   -0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    4.5222    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -0.5954    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -1.9042    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -2.2554    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -2.5667    3.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -3.5457    2.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6282   -3.2799    2.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -4.4044    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -5.8665    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3803   -6.0775    3.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -4.1815    1.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -2.9448    0.9722 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7674   -2.7802    0.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -3.1536   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -2.4590   -0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0560   -2.5302   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -1.4979   -0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088   -1.4310   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -2.4266   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485   -2.0660   -2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -2.9596   -3.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -4.2592   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591   -5.1955   -4.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -4.6417   -2.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.7076   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.3784   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.6144    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.6627    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    2.7245    0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    3.7751    1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    3.9780    0.3216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6595    5.2006   -0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134    6.2525    0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0765    7.5037   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0344    7.3316   -1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4134    6.0175    1.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3152    5.8749    0.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    4.7690    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827    4.4203    2.2021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    3.6093    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    2.6617    2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648    2.7472    1.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.6891    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    1.7095    2.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.6243    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.4368    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.4386    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486   -2.9541   -2.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -4.0218   -2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.6218   -3.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -5.7149   -4.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942   -5.1508   -1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8050   -5.9429   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -4.6568   -0.2067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6404   -4.6533    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    2.3593   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    1.5973    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    3.3860    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    5.7486    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    8.2288   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    7.6403   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    4.2452   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -1.9973    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -1.5009    3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -3.5232    4.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -4.1395    3.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633   -3.2775    3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1489   -4.2757    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9639   -6.1410    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -6.4585    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -6.8528    3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -3.2722   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -3.3047   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.3515   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447   -1.0489   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -2.6896   -4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730   -5.3355   -5.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -5.6526   -2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -4.0488   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.5897   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875    3.2149   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    6.3621    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    8.3938    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732    7.7008   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8092    6.4914   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6847    6.8639    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2545    6.0485    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596    5.0064    2.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1564    4.0884    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417    3.2045    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257    2.1505    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.5487    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    2.4793    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -3.7324   -2.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515   -3.8511   -4.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -5.0309   -3.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -6.5711   -3.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -5.8166   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -6.7612   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -5.1069    0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405   -4.2203    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₄

Average Molecular Weight

934.806

Monoisotopic Molecular Weight

934.237902361

IUPAC Name

(2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(2S,5S)-2-{[(2S,4S,5S)-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=CC(O)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(OC2([H])[C@]([H])(OC3=C(OC4=CC(O[C@]5([H])O[C@@]([H])(CO)[C@@]([H])(O)C([H])(O)C5([H])O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC([H])(CO)[C@@]([H])(O)[C@]2([H])O)OC([H])(CO)[C@@]([H])(O)C1([H])O

InChI Identifier

InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/t23-,24?,25?,28+,29+,30+,32?,33?,34-,35?,38?,39?,40+,41-,42-/m0/s1

InChI Key

VJUZSHIQLQQUEB-ANNTUHIASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Benzodioxole
Catechol
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Oxacycle
Acetal
Organoheterocyclic compound
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113020 )

Ontology

Not Available

Cauliflower (FooDB: FOOD00031)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.65	ALOGPS
logP	-1.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	215.38 m³·mol⁻¹	ChemAxon
Polarizability	90.18 Å³	ChemAxon
Number of Rings	7	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]+	275.371	32859911
AllCCS	[M+H-H2O]+	275.898	32859911
AllCCS	[M+Na]+	274.668	32859911
AllCCS	[M+NH4]+	274.832	32859911
AllCCS	[M-H]-	268.999	32859911
AllCCS	[M+Na-2H]-	274.098	32859911
AllCCS	[M+HCOO]-	279.711	32859911
DeepCCS	[M+H]+	271.15	30932474
DeepCCS	[M-H]-	269.489	30932474
DeepCCS	[M-2H]-	303.524	30932474
DeepCCS	[M+Na]+	277.307	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-(2'''-(E)-caffeylsophoroside)-7-glucoside 10V, Positive-QTOF	splash10-00dr-0000000904-8f4ee7f58d800a585ce4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside 20V, Positive-QTOF	splash10-00di-0000000901-11a9d7684c4481543710	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside 40V, Positive-QTOF	splash10-00di-0000000900-ecdafb052f68867d839f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside 10V, Negative-QTOF	splash10-001i-0000000009-8b7051d6dc9e08d19f29	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside 20V, Negative-QTOF	splash10-0089-0000000509-53081cdd049ed3ec8b2a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside 40V, Negative-QTOF	splash10-00di-0000000901-a3a62db713eccec242c7	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

Not Available

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

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-(2'''-(E)-caffeylsophoroside)-7-glucoside (HMDB0301870)

MOL for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

3D MOL for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

3D SDF for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

3D-SDF for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

PDB for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

3D PDB for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

SMILES for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

INCHI for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

Structure for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

3D Structure for HMDB0301870 (Kaempferol 3-(2'''-(E)-caffeylsophoroside)-7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra