CDK     1018121544

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.4667   -5.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667   -5.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375   -5.9833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7542   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   -6.3958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0417   -5.1583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2542   -4.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -6.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7375   -5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583   -3.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -5.1583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7417   -7.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -7.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -4.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208   -7.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542   -7.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0333   -4.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  2  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  3  1  0  0  0  0 
 10  7  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12  4  2  0  0  0  0 
 13  9  1  0  0  0  0 
 14 11  1  0  0  0  0 
  5 15  1  1  0  0  0 
  3 16  1  1  0  0  0 
 17  8  1  0  0  0  0 
 14 18  1  1  0  0  0 
  9 19  1  1  0  0  0 
 20 17  1  0  0  0  0 
  6 21  1  6  0  0  0 
  3  6  1  0  0  0  0 
 10  8  2  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:69889

> <NAME>
Velatumin

> <DEFINITION>
A natural product found in Pittocaulon velatum. 

> <STAR>
2

> <SYNONYM>
(4S,4aR,5S,7R,8aR)-4,7-Dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphtho[2,3-b]furan-9(4H)-one

> <FORMULA>
C15H20O5

> <MASS>
280.31630

> <MONOISOTOPIC_MASS>
280.13107

> <CHARGE>
0

> <SMILES>
[H][C@@]12C[C@H](O)C[C@H](C)[C@@]1(C)[C@H](O)c1c(CO)coc1C2=O

> <INCHI>
InChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1

> <INCHIKEY>
LVMASFUXMANZSS-HTJAIIGDSA-N

> <PUBMED_CITATION>
21661732

$$$$