KEGG   COMPOUND: C09906Help
Entry
C09906                      Compound                               

Name
Thujone;
(-)-3-Isothujone;
(-)-3-Thujanone
Formula
C10H16O
Exact mass
152.1201
Mol weight
152.2334
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 PR  Prenol Lipids
  PR01 Isoprenoids
   PR0102 C10 isoprenoids (monoterpenes)
    PR010212 Bicyclic monoterpenoids
     C09906  Thujone
Phytochemical compounds [BR:br08003]
 Terpenoids
  Monoterpenoids (C10)
   Cyclic monoterpenes
    C09906  Thujone
Major components of natural products [BR:br08323]
 Essential oils
  Sage oil (Dalmatian)
   C09906  Thujone
  Cedarleaf oil
   C09906  Thujone
 Medicinal herbs
  Sage
   C09906  Thujone
BRITE hierarchy
Other DBs
CAS: 546-80-5
PubChem: 12092
ChEBI: 9577
ChEMBL: CHEMBL1444078 CHEMBL3277899
LIPIDMAPS: LMPR0102120019
KNApSAcK: C00000804 C00034795
3DMET: B03369
NIKKAJI: J6.432G
LinkDB All DBs
KCF data Show

ATOM        11
            1   C1z C    24.5814  -15.8909
            2   C1y C    23.7283  -14.7808
            3   C1x C    23.1965  -16.0837
            4   C1x C    25.9019  -15.4352
            5   C1c C    24.5697  -17.2932
            6   C1y C    24.5346  -13.6296
            7   C5x C    25.8726  -14.0387
            8   C1a C    23.3543  -17.9827
            9   C1a C    25.7733  -18.0003
            10  C1a C    24.0788  -12.3091
            11  O5x O    26.9887  -13.1914
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     6  10 1 #Up
            10    7  11 2
            11    2   3 1
            12    6   7 1

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