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Compound 106
  CheckMol                        TMF02:r0:m0
MF=C27H30O16 MW=610.52
 43 47  0  6  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    0.7685   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3242    2.2819   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6248    0.0355   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0355    3.0386   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    3.0504   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9372    0.7922   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6366   -1.4543   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2533    2.2937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    2.3174   -0.0000 O   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6484    4.5638   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2496    0.0591   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3479   -2.1873   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -2.1873   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2415    0.8040   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.0504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    5.3205   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9608    5.3324   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2614   -1.4306   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5302    0.0591   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    4.5638   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    2.3056   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    6.8339   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9727    6.8457   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5738   -2.1637   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    0.8158   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.4306   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195    3.0623   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828    7.5906   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    7.6024   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1077    0.0709   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -2.1755   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957    9.1158   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -3.6653   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -4.3983   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   -4.4101   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -5.8881   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -3.6534   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -5.8999   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -6.6329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -6.6211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -6.6447   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -8.1227   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5  1  0  0  0  0
  3  6 02  0  1  0  0
  4  7 02  0  2  0  0
  4  8 01  0  1  0  0
  9  5  1  1  0  0  0
  6 10 01  0  1  0  0
  6 11  1  0  0  0  0
  7 12 01  0  1  0  0
  8 13  1  0  0  0  0
  8 14 02  0  1  0  0
  9 15  1  0  1  0  0
  9 16  1  0  1  0  0
 11 17 02  0  1  0  0
 11 18 01  0  1  0  0
 12 19 02  0  1  0  0
 15 20  1  0  1  0  0
 16 21  1  6  0  0  0
 16 22  1  0  1  0  0
 17 23 01  0  1  0  0
 18 24 02  0  1  0  0
 19 25  1  0  0  0  0
 20 26  1  0  1  0  0
 20 27  1  1  0  0  0
 22 28  1  1  0  0  0
 23 29  1  0  0  0  0
 23 30 02  0  1  0  0
 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 32  1  1  0  0  0
 34 35  1  0  1  0  0
 34 36  1  0  1  0  0
 35 37  1  0  1  0  0
 36 38  1  6  0  0  0
 36 39  1  0  1  0  0
 37 40  1  0  1  0  0
 37 41  1  6  0  0  0
 39 42  1  6  0  0  0
 40 43  1  1  0  0  0
  7 10 01  0  1  0  0
 14 19 01  0  1  0  0
 22 26  1  0  1  0  0
 24 30 01  0  1  0  0
 39 40  1  0  1  0  0
M  END

Rutin

₹ 0.00 0.00

Chemical Name - Rutin
Mol Weight - 610.519
Smiles - C[C@@H]([C@@H]([C@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC1=C(c(cc2)cc(O)c2O)Oc(cc(cc2O)O)c2C1=O

Property Name	Property Value
Mol Name	Rutin
Molweight	610.519
Monoisotopic Mass	610.15339
Clogp	-1.2573
Clogs	-2.398
H Acceptors	16
H Donors	10
Total Surface Area	397.71
Relative Psa	0.48789
Polar Surface Area	265.52
Druglikeness	1.9337
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.4186
Molecular Flexibility	0.39956
Molecular Complexity	0.97272
Fragments	1
Non H Atoms	43
Non Ch Atoms	16
Electronegative Atoms	16
Stereo Centers	10
Rotatable Bonds	6
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	27
Smiles	C[C@@H]([C@@H]([C@H]([C@H]1O)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC1=C(c(cc2)cc(O)c2O)Oc(cc(cc2O)O)c2C1=O
InChIKey
InChI	C27H30O16

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Rutin