55 59  0  0  1  0  0  0  0  0999 V2000
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   27.0086  -18.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4270  -20.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4328  -15.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0086  -15.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5856  -14.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   23.3737  -13.8292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5915  -15.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  6     0  0
  2  5  1  0     0  0
  2  6  1  1     0  0
  3  7  1  0     0  0
  3  8  1  1     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  5 11  1  6     0  0
 12  6  1  1     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
  9 15  2  0     0  0
 10 16  1  1     0  0
 12 17  1  0     0  0
 12 18  1  0     0  0
 19 13  1  1     0  0
 14 20  2  0     0  0
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 17 22  1  0     0  0
 17 23  1  6     0  0
 18 24  1  0     0  0
 19 25  1  0     0  0
 19 26  1  0     0  0
 20 27  1  0     0  0
 21 28  1  0     0  0
 22 29  1  0     0  0
 22 30  1  6     0  0
 24 31  1  6     0  0
 25 32  1  0     0  0
 26 33  1  0     0  0
 26 34  1  6     0  0
 27 35  1  0     0  0
 27 36  2  0     0  0
 28 37  1  0     0  0
 29 38  1  1     0  0
 32 39  1  0     0  0
 32 40  1  1     0  0
 33 41  1  1     0  0
 35 42  2  0     0  0
 36 43  1  0     0  0
 37 44  1  0     0  0
 37 45  2  0     0  0
 39 46  1  1     0  0
 40 47  1  0     0  0
 42 48  1  0     0  0
 42 49  1  0     0  0
 44 50  2  0     0  0
 45 51  1  0     0  0
 48 52  1  0     0  0
 50 53  1  0     0  0
 53 54  1  0     0  0
  7 10  1  0     0  0
 24 29  1  0     0  0
 33 39  1  0     0  0
 43 48  2  0     0  0
 51 53  2  0     0  0
 51 55  1  0     0  0
M  END
> <ID>
CHEBI:8644

> <NAME>
Purpureaside C

> <STAR>
2

> <SYNONYM>
Purpureaside C

> <FORMULA>
C35H46O20

> <MASS>
786.729

> <MONOISOTOPIC_MASS>
786.25824

> <CHARGE>
0

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

> <INCHIKEY>
FSBUXLDOLNLABB-HSCIEKESSA-N

> <CAS_REGISTRY_NUMBER>
108648-07-3

> <KEGG_COMPOUND_ACCESSION>
C10488

> <KNAPSACK_ACCESSION>
C00002769

$$$$