Marvin  04101313332D          

 28 31  0  0  0  0            999 V2000
   -3.3418  -15.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540  -15.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625  -15.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616  -13.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616  -14.5944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7518  -13.3530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0376  -13.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0357  -14.5944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3202  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059  -14.5911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3240  -13.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6114  -13.7652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9011  -13.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8966  -12.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6136  -12.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262  -12.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434  -12.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968  -14.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905  -13.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434  -15.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283  -14.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8483  -13.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518  -12.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765  -15.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944  -15.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865  -12.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364  -13.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0922  -15.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  2  1  0  0  0  0
  2  8  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 17  1  6  0  0  0
 12 18  1  1  0  0  0
 14 19  1  0  0  0  0
  8 20  1  1  0  0  0
 11 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
  6 23  1  6  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 14 26  1  6  0  0  0
 13 27  1  1  0  0  0
 18 28  2  0  0  0  0
M  END
> <ID>
CHEBI:66394

> <NAME>
minheryin G

> <DEFINITION>
An ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity.

> <STAR>
3

> <IUPAC_NAME>
(1alpha,3beta,5beta,7alpha,8alpha,9beta,10alpha,13alpha,14R)-1,3,7,14-tetrahydroxykaur-16-en-15-one

> <FORMULA>
C20H30O5

> <MASS>
350.44920

> <MONOISOTOPIC_MASS>
350.20932

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](O)C(C)(C)[C@@]4([H])C[C@@H](O)[C@]3([C@@H]1O)C(=O)C2=C

> <INCHI>
InChI=1S/C20H30O5/c1-9-10-5-6-11-19(4)12(18(2,3)13(21)8-14(19)22)7-15(23)20(11,16(9)24)17(10)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+,17+,19-,20-/m0/s1

> <INCHIKEY>
FURKNFFYNZCRQG-AMIFZCDKSA-N

> <REAXYS_REGISTRY_NUMBER>
21137669

> <PUBMED_CITATION>
19031362

$$$$