ISISHOST03240423232D 1   1.00000     0.00000  8740

 20 22  0     1  0            999 V2000
   11.1126  -11.4309    0.0000 C   0  0  2  0  0  0           0  0  0
   11.8230  -10.9999    0.0000 C   0  0  2  0  0  0           0  0  0
   10.3333  -11.1413    0.0000 C   0  0  1  0  0  0           0  0  0
   11.8436  -11.8275    0.0000 C   0  0  3  0  0  0           0  0  0
   11.9299  -10.1758    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6161  -11.2102    0.0000 H   0  0  0  0  0  0           0  0  0
   10.0781  -10.3551    0.0000 C   0  0  1  0  0  0           0  0  0
    9.6678  -11.6275    0.0000 C   0  0  1  0  0  0           0  0  0
   12.5574  -12.2344    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8402  -12.6482    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3540   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5333   -9.6585    0.0000 C   0  0  2  0  0  0           0  0  0
    9.2505  -10.3585    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9988  -11.1482    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6747  -12.4516    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7436   -8.8551    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8161   -9.2447    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5436  -11.9344    0.0000 H   0  0  0  0  0  0           0  0  0
    9.4885   -9.7654    0.0000 H   0  0  0  0  0  0           0  0  0
   11.1083  -12.2542    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  6     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  7 12  1  0     0  0
  7 13  1  0     0  0
  8 14  1  0     0  0
  8 15  1  6     0  0
 12 16  1  1     0  0
 12 17  1  6     0  0
  2  4  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
  3 18  1  1     0  0
  7 19  1  1     0  0
  1 20  1  6     0  0
M  END
> <ID>
CHEBI:6401

> <NAME>
Ledol

> <STAR>
2

> <SYNONYM>
Ledol

> <FORMULA>
C15H26O

> <MASS>
222.367

> <MONOISOTOPIC_MASS>
222.19837

> <CHARGE>
0

> <SMILES>
C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C

> <INCHI>
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,15-/m1/s1

> <INCHIKEY>
AYXPYQRXGNDJFU-AOWZIMASSA-N

> <CAS_REGISTRY_NUMBER>
577-27-5

> <KEGG_COMPOUND_ACCESSION>
C09698

> <KNAPSACK_ACCESSION>
C00003161

$$$$