Marvin  01171314072D          

 20 22  0  0  0  0            999 V2000
   13.3791  -19.4567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3791  -20.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0922  -20.6930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0922  -19.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8053  -19.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8018  -20.2822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2329  -19.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185  -19.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2294  -20.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5121  -20.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6777  -21.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4976  -21.5971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8358  -20.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5073  -19.8715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0257  -20.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1203  -22.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9081  -22.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7937  -21.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0931  -21.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6624  -19.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1  4  1  0  0  0  0
 10 14  1  1  0  0  0
  2  3  1  0  0  0  0
  9 15  1  1  0  0  0
  5  8  1  0  0  0  0
 11 16  1  1  0  0  0
  6 10  1  0  0  0  0
 12 17  1  6  0  0  0
  9  7  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  3 19  1  1  0  0  0
  9 10  1  0  0  0  0
  1 20  1  6  0  0  0
M  END
> <ID>
CHEBI:65837

> <NAME>
elongatol A

> <DEFINITION>
A sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells.

> <STAR>
3

> <SYNONYM>
lemnal-1(10)-ene-2alpha,12alpha-diol

> <IUPAC_NAME>
(1S,2S,3aS,7S,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan-2,7-diol

> <FORMULA>
C15H24O3

> <MASS>
252.34930

> <MONOISOTOPIC_MASS>
252.17254

> <CHARGE>
0

> <SMILES>
[H][C@]12CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2

> <INCHI>
InChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3/t8-,9-,11-,12-,13-,14-,15+/m0/s1

> <INCHIKEY>
TTXJNGFMQRHAHH-SPYYHPLRSA-N

> <REAXYS_REGISTRY_NUMBER>
11101571

> <PUBMED_CITATION>
17473464

$$$$