ISISHOST03240423222D 1   1.00000     0.00000  8244

 28 34  0     0  0            999 V2000
    0.0931    0.3655    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8069   -0.0517    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1000    1.1931    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6241   -0.0448    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6207    0.7862    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8069   -0.8793    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5276    0.3552    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5207   -0.4655    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8207    1.6035    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.6310   -0.8724    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3414    0.3690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0862   -0.4621    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0862   -1.2931    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5345    1.1828    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3241    0.1448    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5379    2.0103    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3483   -1.2931    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0586   -0.0448    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2517    1.6069    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0586   -0.8724    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5241   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2448    2.4345    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9655    1.1897    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6759   -1.4241    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3448   -2.1828    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4862   -1.2483    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8138    2.4276    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.6379   -1.6965    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  1     0  0
  2  6  1  0     0  0
  2  7  1  0     0  0
  2  8  1  1     0  0
  3  9  1  0     0  0
  4 10  1  0     0  0
  4 11  1  0     0  0
  4 12  1  1     0  0
  6 13  1  0     0  0
  7 14  1  0     0  0
  7 15  1  1     0  0
  9 16  1  0     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 14 19  1  1     0  0
 17 20  2  0     0  0
 17 21  1  0     0  0
 19 22  1  0     0  0
 19 23  1  0     0  0
 20 24  1  0     0  0
 21 25  1  0     0  0
 24 26  2  0     0  0
  3  5  1  1     0  0
  6  8  1  1     0  0
  9 14  1  0     0  0
 10 13  1  0     0  0
 14 16  1  0     0  0
 18 20  1  0     0  0
 24 25  1  0     0  0
  9 27  1  1     0  0
 10 28  1  6     0  0
M  END
> <ID>
CHEBI:9747

> <NAME>
Triptolide

> <STAR>
2

> <SYNONYM>
Triptolide

> <FORMULA>
C20H24O6

> <MASS>
360.402

> <MONOISOTOPIC_MASS>
360.15729

> <CHARGE>
0

> <SMILES>
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O

> <INCHI>
InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

> <INCHIKEY>
DFBIRQPKNDILPW-CIVMWXNOSA-N

> <CAS_REGISTRY_NUMBER>
38748-32-2

> <KEGG_COMPOUND_ACCESSION>
C09204

> <KNAPSACK_ACCESSION>
C00003494

> <LINCS_ACCESSION>
LSM-5518

> <WIKIPEDIA_ACCESSION>
Triptolide

$$$$