Mrv0541 02101413422D          

 12 11  0  0  0  0            999 V2000
    1.0547   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    0.1601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.8746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <ID>
CHEBI:41948

> <NAME>
eflornithine

> <DEFINITION>
A fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41946; CHEBI:4761

> <SYNONYM>
Eflornithine; DL-Ornithine, 2-(difluoromethyl)-; DFMO; ALPHA-DIFLUOROMETHYLORNITHINE; alpha-difluoromethylornithine; alpha-(Difluoromethyl)-DL-ornithine

> <IUPAC_NAME>
2-(difluoromethyl)ornithine; 2,5-diamino-2-(difluoromethyl)pentanoic acid

> <FORMULA>
C6H12F2N2O2

> <MASS>
182.16850

> <MONOISOTOPIC_MASS>
182.08668

> <CHARGE>
0

> <SMILES>
NCCCC(N)(C(F)F)C(O)=O

> <INCHI>
InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)

> <INCHIKEY>
VLCYCQAOQCDTCN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2250529

> <CAS_REGISTRY_NUMBER>
67037-37-0

> <REAXYS_REGISTRY_NUMBER>
2250529

> <CHEMIDPLUS>
70052-12-9

> <DRUGBANK_ACCESSION>
DB03856

> <KEGG_COMPOUND_ACCESSION>
C07997

> <KEGG_DRUG_ACCESSION>
D07883

> <PDBECHEM_ACCESSION>
DMO

> <WIKIPEDIA_ACCESSION>
Eflornithine

> <PUBMED_CITATION>
16541214; 23771434; 24144414

$$$$