23 25  0  0  1  0  0  0  0  0999 V2000
   23.7318  -22.8709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1545  -24.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4327  -24.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0111  -24.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6094  -18.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1765  -18.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4123  -17.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1767  -20.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.1645  -22.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3914  -22.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8139  -17.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9616  -22.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9813  -20.7794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7710  -20.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5411  -20.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5215  -22.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9616  -19.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5990  -20.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3914  -20.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8070  -16.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0148  -18.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1623  -21.4577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0176  -23.3666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0     0  0
  1  2  1  6     0  0
  1  3  1  1     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16  1  1  0     0  0
  1 12  1  0     0  0
 13  8  1  0     0  0
  8 19  1  0     0  0
  7  6  1  0     0  0
  5 11  2  0     0  0
 13 17  1  1     0  0
  5 18  1  0     0  0
  8  6  1  0     0  0
 18 19  2  0     0  0
 12  9  1  0     0  0
 11 20  1  0     0  0
  5  7  1  0     0  0
 11 21  1  0     0  0
  9 10  1  0     0  0
 19 10  1  0     0  0
  8 22  1  6     0  0
 12 13  1  0     0  0
 12 23  1  6     0  0
M  END
> <ID>
CHEBI:29654

> <NAME>
Neoabietinol

> <STAR>
2

> <SYNONYM>
Neoabietol; Neoabietinol

> <FORMULA>
C20H32O

> <MASS>
288.468

> <MONOISOTOPIC_MASS>
288.24532

> <CHARGE>
0

> <SMILES>
CC(C)=C1CC[C@H]2C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)=C1

> <INCHI>
InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1

> <INCHIKEY>
MUBMRBNHMHINMF-LWYYNNOASA-N

> <CAS_REGISTRY_NUMBER>
640-42-6

> <KEGG_COMPOUND_ACCESSION>
C11884

$$$$