Ketcher 05142016192D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
   29.8381 -168.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9684 -166.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8381 -167.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9684 -168.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0986 -167.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0986 -168.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2287 -168.9290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2287 -166.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9684 -169.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7081 -166.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3589 -168.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3589 -167.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2287 -165.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3620 -165.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4954 -165.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4971 -166.9205    0.0000 C   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
  8 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 12 16  1  0     0  0
M  END
> <ID>
CHEBI:149755

> <NAME>
7-(2-hydroxyethyl)-6-methyllumazine

> <DEFINITION>
A pteridine that is lumazine substituted with a 2-hydroxyethyl 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-(2-hydroxyethyl)-7-methyl-2,4(3H,8H)-pteridinedione; 2'-OH-butyl-L-6-Me

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

> <FORMULA>
C9H10N4O3

> <MASS>
222.204

> <MONOISOTOPIC_MASS>
222.07529

> <CHARGE>
0

> <SMILES>
N1C(N=C2C(C1=O)=NC=C(N2CCO)C)=O

> <INCHI>
InChI=1S/C9H10N4O3/c1-5-4-10-6-7(13(5)2-3-14)11-9(16)12-8(6)15/h4,14H,2-3H2,1H3,(H,12,15,16)

> <INCHIKEY>
ULCSJOUNPLEEFB-UHFFFAOYSA-N

> <PUBMED_CITATION>
32123373

$$$$