Marvin  01041216272D          

 15 14  0  0  0  0            999 V2000
   -1.9529   -1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.4675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5239   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.1825    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.4675    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6674   -0.0550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3339   -1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -0.0550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.7700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5239    2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
  1 10  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  2  0  0  0  0
 13  2  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
M  CHG  6   2   1   9   1  10   1  11  -1  13  -1  14  -1
M  END
> <ID>
CHEBI:28787

> <NAME>
nitroglycerin

> <DEFINITION>
A nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7595; CHEBI:25559

> <SYNONYM>
trinitroglycerol; trinitroglycerin; propane-1,2,3-triyl trinitrate; Nitrostat; nitroglycerol; nitroglycerine; Nitroglycerin; NG; Glyceryl trinitrate; glycerol, nitric acid triester; glycerol trinitrate; glycerin trinitrate; 1,2,3-propanetriyl nitrate; 1,2,3-propanetrioltrinitrate

> <IUPAC_NAME>
1,2,3-trinitrooxypropane

> <BRAND_NAME>
Transderm Nitro; Rectogesic; Nitromist; Nitrolingual; Nitro-Dur; Natispray; Minitran

> <FORMULA>
C3H5N3O9

> <MASS>
227.08650

> <MONOISOTOPIC_MASS>
227.00258

> <CHARGE>
0

> <SMILES>
[O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O

> <INCHI>
InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2

> <INCHIKEY>
SNIOPGDIGTZGOP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1802063

> <CAS_REGISTRY_NUMBER>
55-63-0

> <GMELIN_REGISTRY_NUMBER>
165859

> <REAXYS_REGISTRY_NUMBER>
1802063

> <CHEMIDPLUS>
55-63-0

> <DRUGBANK_ACCESSION>
DB00727

> <KEGG_COMPOUND_ACCESSION>
C07455

> <KEGG_DRUG_ACCESSION>
D00515

> <NIST_CHEMISTRY_WEBBOOK>
55-63-0

> <WIKIPEDIA_ACCESSION>
Nitroglycerin

> <PUBMED_CITATION>
11016328; 11470751; 11943517; 22040938; 22675243; 23205544; 23301717; 9492718

$$$$