Ketcher 01231716292D 1   1.00000     0.00000     0

 18 20  0     1  0            999 V2000
   23.4845   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9597   -6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4450   -6.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8628   -5.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0296   -4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8871   -5.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9495   -3.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0972   -5.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1600   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8696   -4.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4525   -4.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9192   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4601   -7.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4542   -7.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6159   -6.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9115   -5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0245   -3.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5998   -6.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
  6 16  1  6     0  0
  5 17  1  6     0  0
  4 18  1  1     0  0
  3  2  1  1     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
M  END
> <ID>
CHEBI:132824

> <NAME>
spathulenol

> <DEFINITION>
A tricyclic sesquiterpenoid that is 4-methylidenedecahydro-1H-cyclopropa[e]azulene carrying three methyl substituents at positions 1, 1 and 7 as well as a hydroxy substituent at position 7.

> <STAR>
3

> <IUPAC_NAME>
(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidenedecahydro-1H-cyclopropa[e]azulen-7-ol

> <FORMULA>
C15H24O

> <MASS>
220.351

> <MONOISOTOPIC_MASS>
220.18272

> <CHARGE>
0

> <SMILES>
[C@@H]12C(C)(C)[C@@H]1CCC([C@]3([C@]2([C@](CC3)(O)C)[H])[H])=C

> <INCHI>
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1

> <INCHIKEY>
FRMCCTDTYSRUBE-BGPZULBFSA-N

> <CAS_REGISTRY_NUMBER>
6750-60-3

> <REAXYS_REGISTRY_NUMBER>
4671447

> <CHEMIDPLUS>
6750-60-3

> <KNAPSACK_ACCESSION>
C00000149

> <WIKIPEDIA_ACCESSION>
Spathulenol

> <PUBMED_CITATION>
20857430; 24867775; 25942679; 26221984; 26265569; 26348780; 26369599; 26408136; 26594776; 26666273; 26920282; 26996033; 27032214; 27169176; 27313653; 27447784; 27448849; 27482860; 27529211; 27534134; 27546287; 27563800; 27943628; 962558

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