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Showing metabocard for (-)-2-Difluoromethylornithine (HMDB0242197)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-28 15:02:23 UTC
Update Date2021-09-26 22:27:12 UTC
HMDB IDHMDB0242197
Secondary Accession NumbersNone
Metabolite Identification
Common Name(-)-2-Difluoromethylornithine
Description(-)-2-Difluoromethylornithine, also known as DFMO or MDL 71,782 a, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on (-)-2-Difluoromethylornithine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-2-difluoromethylornithine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-2-Difluoromethylornithine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242197 ((-)-2-Difluoromethylornithine)


  Mrv1572009161514202D          

 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
Download

3D MOL for HMDB0242197 ((-)-2-Difluoromethylornithine)

HMDB0242197
     RDKit          3D
(-)-2-Difluoromethylornithine
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.5441   -0.2654    0.8471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    0.2741    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.3182    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.2720   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.2953   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.7224   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.3688   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -0.3317   -1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.7270   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.0006    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    1.3740    1.4265 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.5213    1.4135 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.2167    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.3149    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.1945   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    1.3704    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1064    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -1.4150    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.0084   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.3727   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -2.1438    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.8802   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    2.3899   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.4342    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0242197 ((-)-2-Difluoromethylornithine)


  Mrv1572009161514202D          

 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
> <DATABASE_ID>
HMDB0242197

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
VLCYCQAOQCDTCN-UHFFFAOYSA-N

> <FORMULA>
C6H12F2N2O2

> <MOLECULAR_WEIGHT>
182.171

> <EXACT_MASS>
182.08668396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.798819149867942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-diamino-2-(difluoromethyl)pentanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.908437200546133

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.190272271177595

> <JCHEM_PKA_STRONGEST_BASIC>
10.204405323783407

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.7336

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vaniqa

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242197 ((-)-2-Difluoromethylornithine)

HMDB0242197
     RDKit          3D
(-)-2-Difluoromethylornithine
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.5441   -0.2654    0.8471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    0.2741    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.3182    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    0.2720   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.2953   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -1.7224   -0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.3688   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -0.3317   -1.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128    1.7270   -0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.0006    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    1.3740    1.4265 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.5213    1.4135 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.2167    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.3149    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.1945   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    1.3704    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1064    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -1.4150    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.0084   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    1.3727   -0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -2.1438    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.8802   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    2.3899   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459   -0.4342    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  9 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0242197 ((-)-2-Difluoromethylornithine)

HEADER    PROTEIN                                 16-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-15         0                                  
HETATM    1  C   UNK     0       1.969  -1.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.302  -1.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.636  -1.805   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.970  -1.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.303  -0.265   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.637  -1.035   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.635  -1.035   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       7.303   1.275   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.200   0.299   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       3.660   0.299   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       5.970   1.633   0.000  0.00  0.00           F+0
HETATM   12  N   UNK     0       5.642  -2.309   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   12                                             
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0242197 ((-)-2-Difluoromethylornithine)

COMPND    HMDB0253883
HETATM    1  N1  UNL     1       2.387  -1.265   0.469  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.843  -0.801  -0.795  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.439   0.644  -0.723  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.414   0.975   0.279  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.906   0.316   0.166  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.732  -1.121   0.260  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.708   0.639  -0.999  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.052   1.786  -1.382  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.164  -0.394  -1.802  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.753   0.687   1.397  1.00  0.00           C  
HETATM   11  F1  UNL     1      -1.925   2.035   1.463  1.00  0.00           F  
HETATM   12  F2  UNL     1      -2.975   0.086   1.318  1.00  0.00           F  
HETATM   13  H1  UNL     1       2.930  -0.452   0.870  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.945  -2.120   0.383  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.718  -0.834  -1.512  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.097  -1.473  -1.210  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.377   1.207  -0.428  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.181   1.070  -1.710  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.260   2.076   0.265  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.822   0.757   1.303  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.198  -1.638  -0.506  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.912  -1.496   1.211  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.879  -1.040  -1.542  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.206   0.355   2.312  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    7   10
CONECT    6   21   22
CONECT    7    8    8    9
CONECT    9   23
CONECT   10   11   12   24
END
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SMILES for HMDB0242197 ((-)-2-Difluoromethylornithine)

NCCCC(N)(C(F)F)C(O)=O
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INCHI for HMDB0242197 ((-)-2-Difluoromethylornithine)

InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
alpha-(Difluoromethyl)-DL-ornithineChEBI
alpha-DifluoromethylornithineChEBI
DFMOChEBI
a-(Difluoromethyl)-DL-ornithineGenerator
Α-(difluoromethyl)-DL-ornithineGenerator
a-DifluoromethylornithineGenerator
Α-difluoromethylornithineGenerator
DL alpha DifluoromethylornithineHMDB
DL-alpha-DifluoromethylornithineHMDB
DifluoromethylornithineHMDB
Eflornithine hydrochlorideHMDB
Eflornithine monohydrochloride, monohydrateHMDB
Hydrochloride, eflornithineHMDB
MDL 71,782 aHMDB
MDL-71,782 aHMDB
MDL71,782 aHMDB
Monohydrochloride, monohydrate eflornithineHMDB
OrnidylHMDB
Ornithine, alpha-difluoromethylHMDB
VaniqaHMDB
Women first brand OF eflornithine hydrochlorideHMDB
alpha Difluoromethyl ornithineHMDB
alpha DifluoromethylornithineHMDB
alpha-Difluoromethyl ornithineHMDB
Chemical FormulaC6H12F2N2O2
Average Molecular Weight182.171
Monoisotopic Molecular Weight182.08668396
IUPAC Name2,5-diamino-2-(difluoromethyl)pentanoic acid
Traditional Namevaniqa
CAS Registry NumberNot Available
SMILES
NCCCC(N)(C(F)F)C(O)=O
InChI Identifier
InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
InChI KeyVLCYCQAOQCDTCN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Branched fatty acid
  • Halogenated fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alkyl fluoride
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2ALOGPS
logP-2.9ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)2.19ChemAxon
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.73 m³·mol⁻¹ChemAxon
Polarizability15.8 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.59230932474
DeepCCS[M-H]-131.75930932474
DeepCCS[M-2H]-169.12830932474
DeepCCS[M+Na]+144.50430932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-137.632859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(-)-2-Difluoromethylornithine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)(CCCN)C(F)F1335.5Semi standard non polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)(CCCN)C(F)F1434.9Standard non polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)(CCCN)C(F)F2325.6Standard polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #2C[Si](C)(C)NCCCC(N)(C(=O)O)C(F)F1478.1Semi standard non polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #2C[Si](C)(C)NCCCC(N)(C(=O)O)C(F)F1443.1Standard non polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #2C[Si](C)(C)NCCCC(N)(C(=O)O)C(F)F2269.0Standard polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #3C[Si](C)(C)NC(CCCN)(C(=O)O)C(F)F1452.5Semi standard non polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #3C[Si](C)(C)NC(CCCN)(C(=O)O)C(F)F1490.9Standard non polar33892256
(-)-2-Difluoromethylornithine,1TMS,isomer #3C[Si](C)(C)NC(CCCN)(C(=O)O)C(F)F2101.8Standard polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #1C[Si](C)(C)NC(CCCN)(C(=O)O[Si](C)(C)C)C(F)F1469.9Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #1C[Si](C)(C)NC(CCCN)(C(=O)O[Si](C)(C)C)C(F)F1612.0Standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #1C[Si](C)(C)NC(CCCN)(C(=O)O[Si](C)(C)C)C(F)F1863.2Standard polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #2C[Si](C)(C)NCCCC(N)(C(=O)O[Si](C)(C)C)C(F)F1491.8Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #2C[Si](C)(C)NCCCC(N)(C(=O)O[Si](C)(C)C)C(F)F1622.4Standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #2C[Si](C)(C)NCCCC(N)(C(=O)O[Si](C)(C)C)C(F)F2013.4Standard polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #3C[Si](C)(C)NCCCC(N[Si](C)(C)C)(C(=O)O)C(F)F1581.5Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #3C[Si](C)(C)NCCCC(N[Si](C)(C)C)(C(=O)O)C(F)F1629.2Standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #3C[Si](C)(C)NCCCC(N[Si](C)(C)C)(C(=O)O)C(F)F1827.2Standard polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #4C[Si](C)(C)N(CCCC(N)(C(=O)O)C(F)F)[Si](C)(C)C1662.0Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #4C[Si](C)(C)N(CCCC(N)(C(=O)O)C(F)F)[Si](C)(C)C1628.6Standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #4C[Si](C)(C)N(CCCC(N)(C(=O)O)C(F)F)[Si](C)(C)C2249.5Standard polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #5C[Si](C)(C)N(C(CCCN)(C(=O)O)C(F)F)[Si](C)(C)C1614.2Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #5C[Si](C)(C)N(C(CCCN)(C(=O)O)C(F)F)[Si](C)(C)C1658.0Standard non polar33892256
(-)-2-Difluoromethylornithine,2TMS,isomer #5C[Si](C)(C)N(C(CCCN)(C(=O)O)C(F)F)[Si](C)(C)C2029.0Standard polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #1C[Si](C)(C)NCCCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(F)F1572.5Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #1C[Si](C)(C)NCCCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(F)F1733.4Standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #1C[Si](C)(C)NCCCC(N[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(F)F1607.2Standard polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCN)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1634.6Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCN)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1769.1Standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CCCN)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1851.3Standard polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(F)F1661.6Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(F)F1770.3Standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)(CCCN([Si](C)(C)C)[Si](C)(C)C)C(F)F2044.8Standard polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #4C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O)C(F)F1760.9Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #4C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O)C(F)F1749.8Standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #4C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O)C(F)F1799.6Standard polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #5C[Si](C)(C)NCCCC(C(=O)O)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1741.8Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #5C[Si](C)(C)NCCCC(C(=O)O)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1775.5Standard non polar33892256
(-)-2-Difluoromethylornithine,3TMS,isomer #5C[Si](C)(C)NCCCC(C(=O)O)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1777.6Standard polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #1C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(F)F1759.3Semi standard non polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #1C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(F)F1834.0Standard non polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #1C[Si](C)(C)NC(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(=O)O[Si](C)(C)C)C(F)F1638.4Standard polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #2C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1749.7Semi standard non polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #2C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1875.9Standard non polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #2C[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1634.4Standard polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #3C[Si](C)(C)N(CCCC(C(=O)O)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1915.0Semi standard non polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #3C[Si](C)(C)N(CCCC(C(=O)O)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1895.5Standard non polar33892256
(-)-2-Difluoromethylornithine,4TMS,isomer #3C[Si](C)(C)N(CCCC(C(=O)O)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1778.2Standard polar33892256
(-)-2-Difluoromethylornithine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1978.4Semi standard non polar33892256
(-)-2-Difluoromethylornithine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1976.9Standard non polar33892256
(-)-2-Difluoromethylornithine,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C)[Si](C)(C)C)(C(F)F)N([Si](C)(C)C)[Si](C)(C)C1699.0Standard polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)(CCCN)C(F)F1578.3Semi standard non polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)(CCCN)C(F)F1623.9Standard non polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)(CCCN)C(F)F2387.8Standard polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(N)(C(=O)O)C(F)F1728.0Semi standard non polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(N)(C(=O)O)C(F)F1686.5Standard non polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(N)(C(=O)O)C(F)F2343.7Standard polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCCN)(C(=O)O)C(F)F1681.9Semi standard non polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCCN)(C(=O)O)C(F)F1722.1Standard non polar33892256
(-)-2-Difluoromethylornithine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCCN)(C(=O)O)C(F)F2144.9Standard polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCN)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F1928.7Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCN)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2001.7Standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCN)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2047.2Standard polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(N)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F1937.5Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(N)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2032.9Standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(N)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2213.2Standard polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)(C(=O)O)C(F)F2051.6Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)(C(=O)O)C(F)F1998.9Standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)(C(=O)O)C(F)F2039.6Standard polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCC(N)(C(=O)O)C(F)F)[Si](C)(C)C(C)(C)C2104.0Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCC(N)(C(=O)O)C(F)F)[Si](C)(C)C(C)(C)C2058.9Standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCCC(N)(C(=O)O)C(F)F)[Si](C)(C)C(C)(C)C2378.3Standard polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCCN)(C(=O)O)C(F)F)[Si](C)(C)C(C)(C)C2031.5Semi standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCCN)(C(=O)O)C(F)F)[Si](C)(C)C(C)(C)C2031.3Standard non polar33892256
(-)-2-Difluoromethylornithine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCCN)(C(=O)O)C(F)F)[Si](C)(C)C(C)(C)C2138.6Standard polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2232.1Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2259.3Standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC(N[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2020.5Standard polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCN)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2293.5Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCN)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2302.1Standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCCN)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2116.2Standard polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)F2317.7Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)F2352.5Standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(F)F2339.2Standard polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O)C(F)F2435.9Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O)C(F)F2307.7Standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O)C(F)F2127.8Standard polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2409.2Semi standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2294.0Standard non polar33892256
(-)-2-Difluoromethylornithine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCCC(C(=O)O)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2104.6Standard polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2608.4Semi standard non polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2542.6Standard non polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(=O)O[Si](C)(C)C(C)(C)C)C(F)F2114.0Standard polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2608.8Semi standard non polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2538.6Standard non polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2110.3Standard polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2747.2Semi standard non polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2602.7Standard non polar33892256
(-)-2-Difluoromethylornithine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCCC(C(=O)O)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2184.4Standard polar33892256
(-)-2-Difluoromethylornithine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2978.6Semi standard non polar33892256
(-)-2-Difluoromethylornithine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2834.8Standard non polar33892256
(-)-2-Difluoromethylornithine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C(F)F)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2239.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-2-Difluoromethylornithine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001r-9200000000-bd932d11510b4f6052c32017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-2-Difluoromethylornithine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-2-Difluoromethylornithine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (-)-2-Difluoromethylornithine LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-df91c4b4acdcbe7cee412017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (-)-2-Difluoromethylornithine LC-ESI-QQ , positive-QTOFsplash10-00xr-0900000000-9a7e6cedd31e8d4feff32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (-)-2-Difluoromethylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-0900000000-83896c5cd4b28a1aeb5b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (-)-2-Difluoromethylornithine LC-ESI-QQ , positive-QTOFsplash10-00di-4900000000-3d4818a740257594aecb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (-)-2-Difluoromethylornithine LC-ESI-QQ , positive-QTOFsplash10-00e9-9300000000-3f52c4f986a5917af0ff2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 10V, Positive-QTOFsplash10-00s9-0900000000-21f06544fe5b82dc9f6c2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 20V, Positive-QTOFsplash10-01b9-3900000000-b3a5d607f81ba40960722017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 40V, Positive-QTOFsplash10-00dl-9700000000-c946d993b687b450be4b2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 10V, Negative-QTOFsplash10-001i-0900000000-daa89b1062f5a2b00e072017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 20V, Negative-QTOFsplash10-01q9-0900000000-7fc456041c4ea3e820dd2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 40V, Negative-QTOFsplash10-05br-9800000000-ee634358be91082fcdc12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 10V, Positive-QTOFsplash10-01b9-0900000000-f13026cd01d8309115a02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 20V, Positive-QTOFsplash10-00dr-0900000000-f229426deb2b0c03b3622021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 40V, Positive-QTOFsplash10-0a4i-9000000000-0f901073d7c7951fdd1a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 10V, Negative-QTOFsplash10-03di-0900000000-223a8894224fa8dea5ad2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 20V, Negative-QTOFsplash10-0159-9600000000-700f94cba4b0ba9da5a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-2-Difluoromethylornithine 40V, Negative-QTOFsplash10-002f-7900000000-a6346c91e0d22a00e8672021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06243
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2902
KEGG Compound IDC07997
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEflornithine
METLIN IDNot Available
PubChem Compound3009
PDB IDNot Available
ChEBI ID41948
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]