ISISHOST03240423202D 1   1.00000     0.00000  7785

 39 42  0     0  0            999 V2000
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    1.7103   -0.5414    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9172   -1.6241    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2034   -0.3793    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2000   -1.2172    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9690    0.2483    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7069   -1.8862    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.5172   -0.7931    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.4207    0.8655    0.0000 O   0  0  0  0  0  0           0  0  0
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   -4.8172    0.8690    0.0000 C   0  0  0  0  0  0           0  0  0
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  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  4     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  1  4     0  0
  6 12  1  0     0  0
  6 13  2  0     0  0
  8 14  2  0     0  0
  8 15  1  0     0  0
 10 16  2  0     0  0
 11 17  1  0     0  0
 11 18  2  0     0  0
 16 19  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 22  1  0     0  0
 19 23  2  0     0  0
 20 24  1  0     0  0
 20 25  1  0     0  0
 22 26  1  0     0  0
 24 27  1  0     0  0
 26 28  1  0     0  0
 26 29  1  1     0  0
 28 30  1  0     0  0
 29 31  1  0     0  0
 29 32  2  0     0  0
 30 33  1  0     0  0
 30 34  2  0     0  0
 33 35  2  0     0  0
 34 36  1  0     0  0
 35 37  1  0     0  0
 35 38  1  0     0  0
 37 39  1  0     0  0
  5  7  1  0     0  0
  9 14  1  0     0  0
 21 24  2  0     0  0
 36 37  2  0     0  0
M  END
> <ID>
CHEBI:6505

> <NAME>
Lithospermic acid

> <STAR>
2

> <SYNONYM>
Lithospermic acid

> <FORMULA>
C27H22O12

> <MASS>
538.457

> <MONOISOTOPIC_MASS>
538.11113

> <CHARGE>
0

> <SMILES>
OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c1ccc(O)c2OC(C(C(O)=O)c12)c1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23?,24?/m1/s1

> <INCHIKEY>
UJZQBMQZMKFSRV-UJVFRBSWSA-N

> <CAS_REGISTRY_NUMBER>
28831-65-4

> <KEGG_COMPOUND_ACCESSION>
C08745

> <KNAPSACK_ACCESSION>
C00002400

$$$$