Mrv0541 11181317062D          

 20 21  0  0  0  0            999 V2000
   14.6804   -8.7993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3483   -8.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9346   -9.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0153   -8.8005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7597   -9.5849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2441  -10.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491  -10.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8960   -8.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2824   -9.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001   -8.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   -7.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4128   -9.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7572   -7.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1976   -8.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3698   -8.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2406   -9.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1546   -7.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3597   -7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5748   -7.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5319   -6.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
  4 10  1  1  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <ID>
CHEBI:25722

> <NAME>
orotidine

> <DEFINITION>
A nucleoside formed by attaching orotic acid to a ribose ring via a β‒N(1)-glycosidic bond.

> <STAR>
3

> <SYNONYM>
6-Carboxyuridine; 3-Ribofuranosylorotic acid

> <FORMULA>
C10H12N2O8

> <MASS>
288.21090

> <MONOISOTOPIC_MASS>
288.05937

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(cc(=O)[nH]c1=O)C(O)=O

> <INCHI>
InChI=1S/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1

> <INCHIKEY>
FKCRAVPPBFWEJD-XVFCMESISA-N

> <CAS_REGISTRY_NUMBER>
314-50-1

> <REAXYS_REGISTRY_NUMBER>
47461

> <CHEMIDPLUS>
314-50-1

> <PUBMED_CITATION>
14853953; 23555823

$$$$