Marvin  09191310152D          

 19 21  0  0  0  0            999 V2000
    9.1054   -1.2492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5277   -1.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3458   -1.9443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1230    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764   -0.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3414   -1.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7506   -1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1273   -2.6833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8737   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7638    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -2.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1817   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5454   -3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7550   -2.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7 12  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
  5 14  1  6  0  0  0
  2 15  1  1  0  0  0
 16 11  1  0  0  0  0
  6 17  1  1  0  0  0
 10 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7  3  1  0  0  0  0
  6  3  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <ID>
CHEBI:68385

> <NAME>
flavalin B

> <DEFINITION>
A sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity.

> <STAR>
3

> <SYNONYM>
rel-(1S,4aS,8S,8aS,10S,11S)-10-hydroxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one

> <IUPAC_NAME>
(1S*,4aS*,8S*,8aS*,10S*,11S*)-10-hydroxy-8,8a,11-trimethyl-1,3,4,7,8,8a-hexahydro-2H-4a,1-(epoxyethano)naphthalen-2-one

> <FORMULA>
C15H22O3

> <MASS>
250.33340

> <MONOISOTOPIC_MASS>
250.15689

> <CHARGE>
0

> <SMILES>
[H][C@@]12[C@H](C)[C@@H](O)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C

> <INCHI>
InChI=1S/C15H22O3/c1-9-5-4-7-15-8-6-11(16)12(14(9,15)3)10(2)13(17)18-15/h4,7,9-10,12-13,17H,5-6,8H2,1-3H3/t9-,10-,12+,13-,14-,15+/m0/s1

> <INCHIKEY>
FWWRXBATPXVGGD-KXPNOOGQSA-N

> <REAXYS_REGISTRY_NUMBER>
21306700

> <PUBMED_CITATION>
21204521

$$$$