CDK     1018121544

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.8500    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583   -0.7708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6750    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -2.0083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6708    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0833    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -1.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4333   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -1.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0875   -0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    1.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    1.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -2.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  9  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  1  1  0  0  0  0 
 10  3  1  0  0  0  0 
 11  5  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13  3  1  0  0  0  0 
 14  4  2  0  0  0  0 
 15  8  2  0  0  0  0 
 16 13  1  0  0  0  0 
 17 11  2  0  0  0  0 
 18  2  1  0  0  0  0 
 19  7  1  0  0  0  0 
  3 20  1  1  0  0  0 
  5 21  1  6  0  0  0 
 22 10  1  0  0  0  0 
 23 11  1  0  0  0  0 
 24 22  1  0  0  0  0 
 13 25  1  1  0  0  0 
 26 19  1  0  0  0  0 
 10 27  1  6  0  0  0 
  6  7  2  0  0  0  0 
 12  5  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:70134

> <NAME>
5-epi-ilimaquinone

> <DEFINITION>
A natural product found in Dactylospongia elegans. 

> <STAR>
2

> <SYNONYM>
3-[[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione

> <FORMULA>
C22H30O4

> <MASS>
358.47120

> <MONOISOTOPIC_MASS>
358.21441

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O

> <INCHI>
InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21-,22+/m0/s1

> <INCHIKEY>
JJWITJNSXCXULM-UPOGBMBOSA-N

> <PUBMED_CITATION>
21155589

$$$$