Marvin  10161217042D          

 29 30  0  0  0  0            999 V2000
   -3.0526    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    1.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902    0.5265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4900   -0.2881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2646   -0.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5743    0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973    1.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    1.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.7405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    2.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
 12  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 17 13  1  0  0  0  0
 13 20  1  6  0  0  0
 14 15  1  0  0  0  0
 14 21  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  6  0  0  0
 19 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <ID>
CHEBI:66587

> <NAME>
17-dimethylaminolobohedleolide

> <DEFINITION>
A cembrane diterpenoid isolated from Lobophytum and shown to have anti-HIV-1 activity.

> <STAR>
3

> <IUPAC_NAME>
(3R,3aS,6E,10E,14E,15aR)-3-[(dimethylamino)methyl]-6,14-dimethyl-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid

> <FORMULA>
C22H33NO4

> <MASS>
375.50170

> <MONOISOTOPIC_MASS>
375.24096

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC\C(C)=C\CC\C(=C\CC\C(C)=C\[C@]1([H])OC(=O)[C@H]2CN(C)C)C(O)=O

> <INCHI>
InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h7,10,13,18-20H,5-6,8-9,11-12,14H2,1-4H3,(H,24,25)/b15-7+,16-13+,17-10-/t18-,19-,20-/m0/s1

> <INCHIKEY>
HRPBIJBOFQXOTL-JEJSWHNFSA-N

> <REAXYS_REGISTRY_NUMBER>
8589733

> <PUBMED_CITATION>
10785433

$$$$