Ketcher 01311712292D 1   1.00000     0.00000     0

 18 19  0     1  0            999 V2000
   12.4406   -2.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -4.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8183   -5.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8183   -3.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6868   -5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6868   -4.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531   -3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8183   -6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0531   -5.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445   -4.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3773   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445   -5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6868   -7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778   -5.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -3.4272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563   -6.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6     0  0
  2  3  1  0     0  0
  2  5  1  0     0  0
  2  8  1  0     0  0
  2 17  1  6     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:132905

> <NAME>
alpha-cadinol

> <DEFINITION>
A cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10.

> <STAR>
3

> <SYNONYM>
Cadin-4-en-10-ol; alpha-Cadinol; Alpha-cadinol; (1R,4S,4aR,8aR)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol; (-)-alpha-Cadinol

> <IUPAC_NAME>
(1R,4S,4aR,8aR)-1,6-dimethyl-4-(propan-2-yl)-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-BYNSBNAKSA-N

> <CAS_REGISTRY_NUMBER>
481-34-5

> <REAXYS_REGISTRY_NUMBER>
2048004

> <KNAPSACK_ACCESSION>
C00020065

> <NIST_CHEMISTRY_WEBBOOK>
481-34-5

> <WIKIPEDIA_ACCESSION>
A-Cadinol

> <AGRICOLA_CITATION>
IND44628109

> <PUBMED_CITATION>
20803379; 21366055; 21425687; 21922925; 21941915; 22224295; 22224304; 22428255; 22428262; 22474975; 22799094; 22799105; 22888533; 22908586; 23373215; 23413577; 23513735; 23513747; 23678821; 23738472; 24273878; 24895781; 25026733; 26114128; 35380098; 37990185

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