Marvin  05270816102D          

 22 24  0  0  0  0            999 V2000
    0.7145    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8579    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  6  0  0  0
  2  1  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  2  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8 19  1  6  0  0  0
  9  8  1  0  0  0  0
  9  3  1  0  0  0  0
  1  9  1  0  0  0  0
  9 18  1  1  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:30232

> <NAME>
abieta-7,13-diene

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10771; CHEBI:29508

> <SYNONYM>
Abietadiene; Abietadiene; abieta-7,13-diene; (4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene; (-)-Abietadiene

> <IUPAC_NAME>
abieta-7,13-diene

> <FORMULA>
C20H32

> <MASS>
272.46808

> <MONOISOTOPIC_MASS>
272.25040

> <CHARGE>
0

> <SMILES>
[H][C@]12CCC(=CC1=CC[C@@]1([H])C(C)(C)CCC[C@]21C)C(C)C

> <INCHI>
InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1

> <INCHIKEY>
BBPXZLJCPUPNGH-CMKODMSKSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2504776

> <CAS_REGISTRY_NUMBER>
35241-40-8

> <KEGG_COMPOUND_ACCESSION>
C11878

> <KNAPSACK_ACCESSION>
C00000868

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPR0104050002

$$$$