
 aloin

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.4665    0.2481   -1.6087 C   0  0  0  0  0
    2.4031    0.9759   -1.0791 C   0  0  0  0  0
    1.2332    0.3207   -0.6578 C   0  0  0  0  0
    1.1409   -1.0780   -0.7887 C   0  0  0  0  0
    2.2233   -1.8028   -1.3026 C   0  0  0  0  0
    3.3823   -1.1402   -1.7114 C   0  0  0  0  0
    2.1532   -3.1583   -1.4475 O   0  0  0  0  0
   -0.1477   -1.7244   -0.4273 C   0  0  0  0  0
   -0.2670   -2.9106   -0.1332 O   0  0  0  0  0
   -1.3692   -0.8877   -0.4638 C   0  0  0  0  0
   -2.6328   -1.4680   -0.6140 C   0  0  0  0  0
   -3.7681   -0.6677   -0.7025 C   0  0  0  0  0
   -3.6590    0.7291   -0.6393 C   0  0  0  0  0
   -2.3879    1.3031   -0.4754 C   0  0  0  0  0
   -1.2430    0.5027   -0.3357 C   0  0  0  0  0
    0.1024    1.1137   -0.0049 C   0  0  0  0  0
    0.4046    1.2913    1.5298 C   0  0  0  0  0
   -0.3834    2.3766    2.2862 C   0  0  0  0  0
   -1.6805    1.8615    2.9098 C   0  0  0  0  0
   -1.4396    0.5975    3.7313 C   0  0  0  0  0
   -0.7127   -0.4424    2.8673 C   0  0  0  0  0
    0.4901    0.0589    2.2677 O   0  0  0  0  0
   -0.3330   -1.7066    3.6476 C   0  0  0  0  0
   -1.4456   -2.2112    4.3766 O   0  0  0  0  0
   -0.6910    0.9676    4.9006 O   0  0  0  0  0
   -2.2214    2.8999    3.7469 O   0  0  0  0  0
   -0.6556    3.5130    1.4608 O   0  0  0  0  0
   -4.8883    1.5869   -0.8025 C   0  0  0  0  0
   -4.8096    2.7674   -0.0142 O   0  0  0  0  0
   -2.8242   -2.8215   -0.6704 O   0  0  0  0  0
    4.3645    0.7634   -1.9393 H   0  0  0  0  0
    2.4910    2.0572   -0.9907 H   0  0  0  0  0
    4.2232   -1.6882   -2.1303 H   0  0  0  0  0
    3.0293   -3.5110   -1.6712 H   0  0  0  0  0
   -4.7389   -1.1431   -0.8310 H   0  0  0  0  0
   -2.2951    2.3898   -0.4320 H   0  0  0  0  0
    0.1215    2.1053   -0.4801 H   0  0  0  0  0
    1.4385    1.6665    1.5480 H   0  0  0  0  0
    0.2535    2.7470    3.1000 H   0  0  0  0  0
   -2.4344    1.6773    2.1427 H   0  0  0  0  0
   -2.4044    0.2151    4.0880 H   0  0  0  0  0
   -1.4101   -0.7486    2.0879 H   0  0  0  0  0
    0.4858   -1.5088    4.3482 H   0  0  0  0  0
    0.0191   -2.4774    2.9521 H   0  0  0  0  0
   -1.2438   -3.1416    4.5845 H   0  0  0  0  0
   -0.7071    0.1855    5.4871 H   0  0  0  0  0
   -1.7620    2.7919    4.6071 H   0  0  0  0  0
   -1.2547    4.0773    1.9915 H   0  0  0  0  0
   -5.7861    1.0440   -0.4900 H   0  0  0  0  0
   -5.0026    1.8742   -1.8524 H   0  0  0  0  0
   -4.5935    2.4929    0.8931 H   0  0  0  0  0
   -1.9526   -3.2504   -0.4996 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
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 13 28  1  0  0  0
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 15 16  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
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 20 25  1  0  0  0
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 21 22  1  0  0  0
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 23 24  1  0  0  0
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 30 52  1  0  0  0
M  END

>  <Chemical Name>
aloin

>  <PubChem CID>
9866696

>  <Formula>
C21H22O9

>  <Molecular Weight>
418.398000

>  <IUPAC Name>
1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O

>  <InChI Std. ID>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1

>  <InChI Key>
AFHJQYHRLPMKHU-CGISPIQUSA-N

