Marvin  11141217022D          

 30 32  0  0  0  0            999 V2000
   11.5696   -6.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697   -6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1474   -5.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1475   -7.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5566   -6.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9747   -5.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386   -6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1375   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8511   -5.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -6.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9754   -7.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1869   -8.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830   -8.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5635   -7.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3483   -7.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8470   -4.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1293   -4.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4232   -5.6147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4237   -4.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -4.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -4.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8351   -4.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6054   -8.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3624   -8.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113   -6.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4221   -7.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
  7 19  1  0  0  0  0
  9  1  2  0  0  0  0
 19 20  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
  2 10  2  0  0  0  0
 21 22  1  0  0  0  0
 10  7  1  0  0  0  0
 21 23  1  0  0  0  0
  4 12  1  0  0  0  0
  3 24  2  0  0  0  0
 11  5  1  0  0  0  0
 13 25  1  0  0  0  0
 11 12  2  0  0  0  0
 15 26  1  0  0  0  0
  5  6  1  0  0  0  0
 19 27  1  1  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
  6  3  1  0  0  0  0
 28 29  1  0  0  0  0
 13 14  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <ID>
CHEBI:65444

> <NAME>
AS-186b

> <DEFINITION>
A dibenzodioxocine that is the 1'-O-acetyl derivative of penicillide. It is isolated from Penicillium purpurogenum and acts as an acyl-CoA:cholesterol acyltransferase inhibitor.

> <STAR>
3

> <SYNONYM>
vermixocin B; Purpactin A; 1'-O-acetylpenicillide

> <IUPAC_NAME>
(1S)-1-(11-hydroxy-4-methoxy-9-methyl-5-oxo-5H,7H-dibenzo[b,g][1,5]dioxocin-3-yl)-3-methylbutyl acetate

> <FORMULA>
C23H26O7

> <MASS>
414.44830

> <MONOISOTOPIC_MASS>
414.16785

> <CHARGE>
0

> <SMILES>
COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@H](CC(C)C)OC(C)=O

> <INCHI>
InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3/t19-/m0/s1

> <INCHIKEY>
NUYFKDBCHFKOBT-IBGZPJMESA-N

> <CAS_REGISTRY_NUMBER>
133806-59-4

> <REAXYS_REGISTRY_NUMBER>
18624666

> <CHEMIDPLUS>
133806-59-4

> <PUBMED_CITATION>
17390588; 1750931; 2010354; 2010355; 8119857

$$$$