Marvin  07041312022D          

 25 27  0  0  1  0            999 V2000
    5.3044   -7.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416   -7.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918   -7.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3044   -8.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775   -6.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8983   -7.0106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5524   -5.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5564   -6.4516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7618   -7.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7271   -7.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6487   -7.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -5.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8403   -5.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140   -4.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247   -5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9906   -7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305   -6.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -8.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430   -5.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339   -4.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7773   -8.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349   -9.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -3.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1479   -6.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5479   -7.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  0  0  0  0
  8  2  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  1  0  0  0
 16 21  2  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 24  1  6  0  0  0
 10 25  1  6  0  0  0
M  END
> <ID>
CHEBI:9499

> <NAME>
tetraneurin E

> <DEFINITION>
A sesquiterpene lactone that is a (3aS,9bS)-3-methylidenedecahydroazuleno[4,5-b]furan-2(3H)-one heterotricyclic ring system with a hydroxymethyl, hydroxy, acetate, and methyl group substituents at positions 6, 6a, 9, and 9a respectively.

> <STAR>
3

> <SYNONYM>
Ambrosanolide

> <IUPAC_NAME>
(3aS,6R,6aR,9S,9aS,9bR)-6a-hydroxy-6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxododecahydroazuleno[4,5-b]furan-9-yl acetate

> <FORMULA>
C17H24O6

> <MASS>
324.36890

> <MONOISOTOPIC_MASS>
324.15729

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC[C@H](CO)[C@]3(O)CC[C@H](OC(C)=O)[C@@]3(C)[C@]1([H])OC(=O)C2=C

> <INCHI>
InChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1

> <INCHIKEY>
CLPRBVIHHFLWQY-SGXNCSQFSA-N

> <CAS_REGISTRY_NUMBER>
25383-30-6

> <REAXYS_REGISTRY_NUMBER>
1352454

> <KEGG_COMPOUND_ACCESSION>
C09560

> <KNAPSACK_ACCESSION>
C00003374

> <PUBMED_CITATION>
10883729

$$$$