Mrv0541 03101413332D          

 10 11  0  0  0  0            999 V2000
    4.9821   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821    1.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <ID>
CHEBI:50027

> <NAME>
sabinene

> <DEFINITION>
A thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species.

> <STAR>
3

> <SYNONYM>
sabinene; Sabinen; Sabinen; 4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane; 4(10)-thujene; 1-isopropyl-4-methylenebicyclo[3.1.0]hexane

> <IUPAC_NAME>
thuj-4(10)-ene; 4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

> <FORMULA>
C10H16

> <MASS>
136.23400

> <MONOISOTOPIC_MASS>
136.12520

> <CHARGE>
0

> <SMILES>
CC(C)C12CC1C(=C)CC2

> <INCHI>
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3

> <INCHIKEY>
NDVASEGYNIMXJL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2038283

> <CAS_REGISTRY_NUMBER>
3387-41-5

> <REAXYS_REGISTRY_NUMBER>
2038283

> <CHEMIDPLUS>
3387-41-5

> <KEGG_COMPOUND_ACCESSION>
C16777

> <METACYC_ACCESSION>
CPD-4893

> <NIST_CHEMISTRY_WEBBOOK>
3387-41-5

> <WIKIPEDIA_ACCESSION>
Sabinene

> <PUBMED_CITATION>
24493662; 24512040; 24520907

$$$$