Ketcher 03211715092D 1   1.00000     0.00000     0

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    2.1884    2.8559    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9204   -0.1442    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -1.1443    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1 10  1  0     0  0
  1 22  1  0     0  0
  2  3  1  0     0  0
  2 21  1  0     0  0
  3  4  2  0     0  0
  3  8  1  0     0  0
  4  5  1  0     0  0
  4 20  1  0     0  0
  5  6  2  0     0  0
  5 19  1  0     0  0
  6  7  1  0     0  0
  6 18  1  0     0  0
  7  8  2  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
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 11 12  2  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 12 23  1  0     0  0
 13 14  2  0     0  0
 13 24  1  0     0  0
 14 15  1  0     0  0
 14 25  1  0     0  0
 15 16  2  0     0  0
 15 26  1  0     0  0
 16 27  1  0     0  0
M  CHG  1   9   1
M  END
> <ID>
CHEBI:134085

> <NAME>
3-hydroxyanthocyanidin cation

> <DEFINITION>
Any anthocyanin cation carrying a 3-hydroxy substituent.

> <STAR>
3

> <SYNONYM>
3-hydroxyanthocyanidin cations

> <FORMULA>
C15HO2R10

> <MASS>
213.168

> <MONOISOTOPIC_MASS>
212.99765

> <CHARGE>
1

> <SMILES>
C1(=C(C2=C(C(=C(C(=C2[O+]=C1C3=C(C(=C(C(=C3*)*)*)*)*)*)*)*)*)*)O

> <METACYC_ACCESSION>
3-OH-Anthocyanidins

> <PUBMED_CITATION>
12532018; 14725861

$$$$