Ketcher 11231610572D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
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    9.8037   -3.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945   -5.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8253   -5.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398   -7.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0422   -6.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8253   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5568   -3.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3101   -3.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3140   -2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1661   -4.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  2  0     0  0
  2 16  1  0     0  0
  3 18  1  0     0  0
  4 19  1  0     0  0
  4 25  1  0     0  0
  5  6  1  0     0  0
  5  7  1  0     0  0
  5  9  1  0     0  0
  5 26  1  1     0  0
  6  8  1  0     0  0
  6 10  1  0     0  0
  6 14  1  6     0  0
  7 12  1  0     0  0
  7 16  1  0     0  0
  7 17  1  1     0  0
  8 11  1  0     0  0
  9 13  1  0     0  0
 10 15  1  0     0  0
 10 18  2  0     0  0
 11 12  1  0     0  0
 13 15  1  0     0  0
 15 19  2  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 22 24  1  0     0  0
M  END
> <ID>
CHEBI:132613

> <NAME>
triptonoterpenol

> <DEFINITION>
A tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii.

> <STAR>
3

> <IUPAC_NAME>
(5beta,10alpha)-11,18-dihydroxy-14-methoxyabieta-8(14),9(11),12-trien-3-one

> <FORMULA>
C21H30O4

> <MASS>
346.461

> <MONOISOTOPIC_MASS>
346.21441

> <CHARGE>
0

> <SMILES>
O=C1[C@]([C@@]2([C@@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(CO)C

> <INCHI>
InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m0/s1

> <INCHIKEY>
XGRBHDJWRPUKMD-DQLDELGASA-N

> <CAS_REGISTRY_NUMBER>
110187-23-0

> <CHEMIDPLUS>
110187-23-0

> <PUBMED_CITATION>
25237706; 3687465

$$$$