Hmdb loader

Showing metabocard for (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid (HMDB0246428)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:26:55 UTC
Update Date2021-09-26 22:55:30 UTC
HMDB IDHMDB0246428
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid
Description(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2,5-diamino-4-fluoro-5-oxopentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)


  Mrv1652309112101272D          

 11 10  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

HMDB0246428
     RDKit          3D
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.2214   -0.1809    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.1656   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.9102   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.3048   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.6880   -0.9103 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.1035    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -0.3974    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.0038    1.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.0467   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.2880   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.8552   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.0574    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    0.4624    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    0.0538   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.3363    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.2232    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -1.5193    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -0.7347    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.9372    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    1.7528   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)


  Mrv1652309112101272D          

 11 10  0  0  0  0            999 V2000
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246428

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(F)C(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9FN2O3/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)

> <INCHI_KEY>
PGEYFCBAWGQSGT-UHFFFAOYSA-N

> <FORMULA>
C5H9FN2O3

> <MOLECULAR_WEIGHT>
164.136

> <EXACT_MASS>
164.059720321

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.842668266437714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-carbamoyl-4-fluorobutanoic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-4.053983125960225

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.398215868215832

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0146907122603595

> <JCHEM_PKA_STRONGEST_BASIC>
9.225667427143417

> <JCHEM_POLAR_SURFACE_AREA>
106.40999999999998

> <JCHEM_REFRACTIVITY>
32.866400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-carbamoyl-4-fluorobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

HMDB0246428
     RDKit          3D
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.2214   -0.1809    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.1656   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    0.9102   -1.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.3048   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.6880   -0.9103 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.1035    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -0.3974    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.0038    1.5768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.0467   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.2880   -1.9356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.8552   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -1.0574    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    0.4624    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    0.0538   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.3363    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.2232    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -1.5193    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -0.7347    2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    0.9372    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    1.7528   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
 11 20  1  0
M  END
Download

PDB for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       9.955   1.127   0.000  0.00  0.00           N+0
HETATM   11  F   UNK     0       8.621   4.977   0.000  0.00  0.00           F+0
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

COMPND    HMDB0246428
HETATM    1  N1  UNL     1       3.221  -0.181   0.127  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.277   0.166  -0.865  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.627   0.910  -1.811  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.863  -0.305  -0.863  1.00  0.00           C  
HETATM    5  F1  UNL     1       0.868  -1.688  -0.910  1.00  0.00           F  
HETATM    6  C3  UNL     1       0.136   0.103   0.377  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.272  -0.397   0.354  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.983  -0.004   1.577  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.102   0.047  -0.764  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.845  -0.288  -1.936  1.00  0.00           O  
HETATM   11  O3  UNL     1      -3.203   0.855  -0.555  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.160  -1.057   0.685  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.019   0.462   0.315  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.349   0.054  -1.754  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.622  -0.336   1.297  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.173   1.223   0.531  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.229  -1.519   0.380  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.895  -0.735   2.291  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.621   0.937   1.871  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.163   1.753  -0.091  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4
CONECT    4    5    6   14
CONECT    6    7   15   16
CONECT    7    8    9   17
CONECT    8   18   19
CONECT    9   10   10   11
CONECT   11   20
END
Download

SMILES for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

NC(CC(F)C(N)=O)C(O)=O
Download

INCHI for HMDB0246428 ((2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid)

InChI=1S/C5H9FN2O3/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoateGenerator
Chemical FormulaC5H9FN2O3
Average Molecular Weight164.136
Monoisotopic Molecular Weight164.059720321
IUPAC Name2-amino-4-carbamoyl-4-fluorobutanoic acid
Traditional Name2-amino-4-carbamoyl-4-fluorobutanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(F)C(N)=O)C(O)=O
InChI Identifier
InChI=1S/C5H9FN2O3/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H2,8,9)(H,10,11)
InChI KeyPGEYFCBAWGQSGT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative Parents
Substituents
  • Glutamine or derivatives
  • Alpha-amino acid
  • Halogenated fatty acid
  • Fatty amide
  • Fatty acid
  • Fatty acyl
  • Carboxamide group
  • Primary carboxylic acid amide
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Primary amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl fluoride
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-3.1ALOGPS
logP-4.1ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)2.01ChemAxon
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.41 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.87 m³·mol⁻¹ChemAxon
Polarizability13.84 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]+130.2830932474
DeepCCS[M-H]-126.57430932474
DeepCCS[M-2H]-163.99730932474
DeepCCS[M+Na]+139.10130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acidNC(CC(F)C(N)=O)C(O)=O2264.6Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acidNC(CC(F)C(N)=O)C(O)=O1212.3Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acidNC(CC(F)C(N)=O)C(O)=O1887.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CC(F)C(N)=O)C(=O)O[Si](C)(C)C1600.1Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CC(F)C(N)=O)C(=O)O[Si](C)(C)C1646.8Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #1C[Si](C)(C)NC(CC(F)C(N)=O)C(=O)O[Si](C)(C)C2360.6Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #2C[Si](C)(C)NC(=O)C(F)CC(N)C(=O)O[Si](C)(C)C1587.3Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #2C[Si](C)(C)NC(=O)C(F)CC(N)C(=O)O[Si](C)(C)C1645.7Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #2C[Si](C)(C)NC(=O)C(F)CC(N)C(=O)O[Si](C)(C)C2152.8Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #3C[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C)C(=O)O1679.6Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #3C[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C)C(=O)O1619.9Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #3C[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C)C(=O)O2126.9Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CC(F)C(N)=O)C(=O)O)[Si](C)(C)C1814.3Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CC(F)C(N)=O)C(=O)O)[Si](C)(C)C1696.4Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #4C[Si](C)(C)N(C(CC(F)C(N)=O)C(=O)O)[Si](C)(C)C2527.0Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #5C[Si](C)(C)N(C(=O)C(F)CC(N)C(=O)O)[Si](C)(C)C1730.8Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #5C[Si](C)(C)N(C(=O)C(F)CC(N)C(=O)O)[Si](C)(C)C1646.0Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TMS,isomer #5C[Si](C)(C)N(C(=O)C(F)CC(N)C(=O)O)[Si](C)(C)C2561.5Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1671.9Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1719.5Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #1C[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1848.0Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(F)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1774.3Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(F)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C1758.7Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C(CC(F)C(N)=O)N([Si](C)(C)C)[Si](C)(C)C2313.4Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C1693.4Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C1749.6Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C(N)CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C2075.0Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1801.2Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1729.3Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #4C[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2000.7Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #5C[Si](C)(C)NC(=O)C(F)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1874.5Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #5C[Si](C)(C)NC(=O)C(F)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1771.1Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TMS,isomer #5C[Si](C)(C)NC(=O)C(F)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2005.2Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1766.6Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1821.2Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #1C[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1768.7Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)C(F)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1845.7Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)C(F)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1826.9Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #2C[Si](C)(C)NC(=O)C(F)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1815.6Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #3C[Si](C)(C)N(C(=O)C(F)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1982.7Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #3C[Si](C)(C)N(C(=O)C(F)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1893.3Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TMS,isomer #3C[Si](C)(C)N(C(=O)C(F)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1899.4Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1979.7Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1950.2Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(CC(F)C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1780.5Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(F)C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2051.6Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(F)C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2018.4Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(F)C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C2481.9Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N)C(=O)O[Si](C)(C)C(C)(C)C2028.9Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N)C(=O)O[Si](C)(C)C(C)(C)C2021.0Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N)C(=O)O[Si](C)(C)C(C)(C)C2312.1Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C(C)(C)C)C(=O)O2169.1Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C(C)(C)C)C(=O)O1984.3Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C(C)(C)C)C(=O)O2281.9Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC(F)C(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2239.0Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC(F)C(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2052.1Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC(F)C(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C2568.5Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C(F)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2158.1Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C(F)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2045.6Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)C(F)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C2520.1Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2326.3Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2255.4Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2229.0Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(F)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2427.5Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(F)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2342.8Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CC(F)C(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2525.3Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2338.2Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2316.9Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2331.7Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2480.5Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2291.8Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2304.6Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2521.1Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2289.5Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2308.6Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2616.1Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2549.6Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2260.1Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2695.8Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2541.7Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)C(F)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2281.9Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C(F)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2789.8Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C(F)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2598.3Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C(F)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2307.5Standard polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2967.2Semi standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2828.6Standard non polar33892256
(2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC(F)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2335.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-552c368a45b54eced7482021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid 10V, Positive-QTOFsplash10-014i-0900000000-5491fc1a15da4af591302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid 20V, Positive-QTOFsplash10-00di-9800000000-f19edd7c99043906b37f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid 40V, Positive-QTOFsplash10-00di-9100000000-863865c0251898cb59942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid 10V, Negative-QTOFsplash10-03dj-0900000000-f3162a4b876bb2a788672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid 20V, Negative-QTOFsplash10-006x-9500000000-1ff9f8250d5d4083fdb62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2S)-2,5-Diamino-4-fluoro-5-oxopentanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2018965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2737323
PDB IDNot Available
ChEBI IDNot Available
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 ]