CDK     1018121544

 24 25  0  0  0  0  0  0  0  0999 V2000
    5.6000   -7.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -6.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -6.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8833   -6.6333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6292   -7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792   -6.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -6.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4250   -7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -6.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -7.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458   -6.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042   -6.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5958   -6.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083   -6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -6.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -6.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1667   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2958   -5.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0208   -6.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  2  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  1  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9  8  2  0  0  0  0 
  5 10  1  6  0  0  0 
 11  3  1  0  0  0  0 
 12  3  2  0  0  0  0 
 13 16  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 20  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17  4  1  0  0  0  0 
  4 18  1  6  0  0  0 
 19 17  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 13  1  0  0  0  0 
 22 14  1  0  0  0  0 
 23 14  1  0  0  0  0 
 24 13  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  2  1  0  0  0  0 
M  CHG  1   3   1
M  CHG  1  11  -1
M  END
> <ID>
CHEBI:70277

> <NAME>
Nitropyrrolin B

> <DEFINITION>
A natural product found in Streptomyces speciesCNQ-509. 

> <STAR>
2

> <SYNONYM>
4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-2-nitro-1H-pyrrole

> <FORMULA>
C19H28N2O3

> <MASS>
332.43720

> <MONOISOTOPIC_MASS>
332.20999

> <CHARGE>
0

> <SMILES>
CC(C)=CCC\C(C)=C\CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(c1)[N+]([O-])=O

> <INCHI>
InChI=1S/C19H28N2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4)17(24-19)11-16-12-18(20-13-16)21(22)23/h7,9,12-13,17,20H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1

> <INCHIKEY>
NDZMZBQXLOVJER-AXTVGJDGSA-N

> <PUBMED_CITATION>
21090803

$$$$