Ketcher 05132017232D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   35.7248  -83.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8550  -82.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7248  -82.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8550  -84.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9853  -82.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9853  -83.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1155  -84.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1155  -82.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.8550  -85.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5945  -82.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2458  -83.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2458  -82.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3841  -82.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1155  -81.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9822  -79.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1155  -79.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2490  -79.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2490  -80.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8488  -79.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  3  1  0     0  0
  2  5  2  0     0  0
  3 10  2  0     0  0
  4  6  1  0     0  0
  4  9  2  0     0  0
  5  6  1  0     0  0
  5  8  1  0     0  0
  6  7  2  0     0  0
  7 11  1  0     0  0
  8 12  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
  8 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 14 18  1  0     0  0
 17 18  1  0     0  0
 15 19  1  0     0  0
M  END
> <ID>
CHEBI:149729

> <NAME>
8-(5-hydroxypentyl)-7-methyllumazine

> <DEFINITION>
A pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373).

> <STAR>
3

> <SYNONYM>
8-(5-hydroxypentyl)-7-methyl-2,4(3H,8H)-pteridinedione; 5'-OH-pentyl-L-7-Me

> <IUPAC_NAME>
8-(5-hydroxypentyl)-7-methylpteridine-2,4(3H,8H)-dione

> <FORMULA>
C12H16N4O3

> <MASS>
264.285

> <MONOISOTOPIC_MASS>
264.12224

> <CHARGE>
0

> <SMILES>
N1C(N=C2C(C1=O)=NC=C(N2CCCCCO)C)=O

> <INCHI>
InChI=1S/C12H16N4O3/c1-8-7-13-9-10(14-12(19)15-11(9)18)16(8)5-3-2-4-6-17/h7,17H,2-6H2,1H3,(H,15,18,19)

> <INCHIKEY>
UYKIUTVUACYUBQ-UHFFFAOYSA-N

> <PUBMED_CITATION>
32123373

$$$$