Ketcher 01311715182D 1   1.00000     0.00000     0

 18 19  0     1  0            999 V2000
   21.9200   -2.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5473   -3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5473   -4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4175   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4175   -3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2877   -4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2877   -3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6490   -3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4175   -6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6490   -5.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7386   -3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9151   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7386   -4.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2877   -6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5473   -6.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8703   -5.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5539   -2.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5539   -5.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1     0  0
  2  3  1  0     0  0
  2  5  1  0     0  0
  2  8  1  0     0  0
  2 17  1  1     0  0
  3  4  1  0     0  0
  3 10  1  0     0  0
  3 18  1  1     0  0
  4  6  1  0     0  0
  4  9  1  1     0  0
  5  7  1  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  8 11  1  0     0  0
  9 14  1  0     0  0
  9 15  1  0     0  0
 10 13  2  0     0  0
 11 13  1  0     0  0
 13 16  1  0     0  0
M  END
> <ID>
CHEBI:132906

> <NAME>
(-)-Tau-muurolol

> <DEFINITION>
A cadinane sesquiterpenoid that consists of 4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1S,4S,4aR,8aS)-configuration.

> <STAR>
3

> <SYNONYM>
T-Muurolol; epi-alpha-Muurolol; epi-alpha-muurolol; alpha-epi-muurolol; 10-epi-alpha-muurolol; (-)-tau-muurolol

> <IUPAC_NAME>
(1S,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

> <FORMULA>
C15H26O

> <MASS>
222.367

> <MONOISOTOPIC_MASS>
222.19837

> <CHARGE>
0

> <SMILES>
O[C@@]1([C@@]2([C@]([C@@H](CC1)C(C)C)(C=C(CC2)C)[H])[H])C

> <INCHI>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1

> <INCHIKEY>
LHYHMMRYTDARSZ-AJNGGQMLSA-N

> <CAS_REGISTRY_NUMBER>
19912-62-0

> <REAXYS_REGISTRY_NUMBER>
2210160

> <CHEMIDPLUS>
19912-62-0

> <KNAPSACK_ACCESSION>
C00020154

> <NIST_CHEMISTRY_WEBBOOK>
19912-62-0

> <AGRICOLA_CITATION>
IND500613940

> <PUBMED_CITATION>
18206367; 19072130; 22129092; 22888533; 23177818; 24079193

$$$$