Marvin  03040911052D          

 23 24  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4094    2.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2134   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    3.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    1.1271    0.0000 C   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  3  1  0  0  0  0
 11  4  1  0  0  0  0
  4 12  1  1  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  6  0  0  0
  6  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
 13  7  1  0  0  0  0
 11  7  1  1  0  0  0
  8  9  1  0  0  0  0
 18  9  1  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  6  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
> <ID>
CHEBI:9053

> <NAME>
sclareol

> <DEFINITION>
A labdane diterpenoid that is labd-14-ene substituted by hydroxy groups at positions 8 and 13. It has been isolated from Salvia sclarea.

> <STAR>
3

> <SYNONYM>
sclareol; (13R)-Labd-14-ene-8,13-diol

> <IUPAC_NAME>
labd-14-ene-8,13-diol; (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

> <FORMULA>
C20H36O2

> <MASS>
308.49860

> <MONOISOTOPIC_MASS>
308.27153

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@@](C)(O)[C@H](CC[C@@](C)(O)C=C)[C@@]1(C)CCCC2(C)C

> <INCHI>
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1

> <INCHIKEY>
XVULBTBTFGYVRC-HHUCQEJWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2054148

> <CAS_REGISTRY_NUMBER>
515-03-7

> <REAXYS_REGISTRY_NUMBER>
2054148

> <CHEMIDPLUS>
515-03-7

> <KEGG_COMPOUND_ACCESSION>
C09183

> <KNAPSACK_ACCESSION>
C00000894

> <WIKIPEDIA_ACCESSION>
Sclareol

> <PUBMED_CITATION>
16527443; 22834731; 23133579; 23502334

$$$$