ChEBI
  Marvin  09140513552D          

 13 14  0  0  1  0            999 V2000
    6.5302   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345   -3.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1265   -3.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -3.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289   -0.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -1.9266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8482   -2.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8482   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  6  0  0  0
 12  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
  7  6  1  0  0  0  0
  2 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  1  0  0  0
M  END
> <ID>
CHEBI:28012

> <NAME>
lupinine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:6573; CHEBI:25084

> <SYNONYM>
Lupinine; 1S-cis-octahydro-2H-quinolizine-1-methanol

> <IUPAC_NAME>
(1R,9aR)-octahydro-2H-quinolizin-1-ylmethanol

> <FORMULA>
C10H19NO

> <MASS>
169.26400

> <MONOISOTOPIC_MASS>
169.14666

> <CHARGE>
0

> <SMILES>
[H][C@]12CCCCN1CCC[C@H]2CO

> <INCHI>
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1

> <INCHIKEY>
HDVAWXXJVMJBAR-VHSXEESVSA-N

> <CAS_REGISTRY_NUMBER>
486-70-4

> <KEGG_COMPOUND_ACCESSION>
C10773

> <KNAPSACK_ACCESSION>
C00002226

> <LINCS_ACCESSION>
LSM-19023

$$$$