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Showing metabocard for 5-Hydroxy-4-oxo-L-norvaline (HMDB0246802)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:48:53 UTC
Update Date2021-09-26 22:56:06 UTC
HMDB IDHMDB0246802
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Hydroxy-4-oxo-L-norvaline
Description5-Hydroxy-4-oxo-L-norvaline, also known as 5-hydroxy-2-aminolevulinic acid or 2-amino-5-hydroxylevulinic acid, 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 very few articles have been published on 5-Hydroxy-4-oxo-L-norvaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxy-4-oxo-l-norvaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxy-4-oxo-L-norvaline 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 HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)


  Mrv1533004201504272D          

 10  9  0  0  0  0            999 V2000
    4.6184    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
    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
    3.1895    2.6664    0.0000 O   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
    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 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)

HMDB0246802
     RDKit          3D
5-Hydroxy-4-oxo-L-norvaline
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.1792   -1.6776    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.3170    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.2100   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    0.0901    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.3775    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    0.5760   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.4044    0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    0.0491   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.8086   -0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    1.3510   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -2.2900    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.9408    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.2860    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -0.3428   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    1.2671   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.0397   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.6780   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.1840    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    1.9870   -0.5993 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  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)


  Mrv1533004201504272D          

 10  9  0  0  0  0            999 V2000
    4.6184    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
    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
    3.1895    2.6664    0.0000 O   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
    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 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246802

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(=O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h4,7H,1-2,6H2,(H,9,10)

> <INCHI_KEY>
FRTKOPTWTJLHNO-UHFFFAOYSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.13

> <EXACT_MASS>
147.053157774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.300305554684645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-hydroxy-4-oxopentanoic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.969908508246144

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.870862577721212

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8719354863370823

> <JCHEM_PKA_STRONGEST_BASIC>
8.6728427861844

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
31.785999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-hydroxy-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)

HMDB0246802
     RDKit          3D
5-Hydroxy-4-oxo-L-norvaline
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.1792   -1.6776    0.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.3170    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.2100   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    0.0901    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.3775    1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    0.5760   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.4044    0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420    0.0491   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.8086   -0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069    1.3510   -0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -2.2900    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.9408    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339    0.2860    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -0.3428   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    1.2671   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.0397   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.6780   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.1840    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3083    1.9870   -0.5993 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  2  0
  4  6  1  0
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  N   UNK     0       8.621   4.977   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+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  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)

COMPND    HMDB0246802
HETATM    1  N1  UNL     1      -1.179  -1.678   0.662  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.266  -0.317   0.300  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.044   0.210  -0.418  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.179   0.090   0.416  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.173  -0.378   1.535  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.457   0.576  -0.177  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.518   0.404   0.708  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.442   0.049  -0.500  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.279  -0.809  -0.815  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.607   1.351  -0.897  1.00  0.00           O  
HETATM   11  H1  UNL     1      -0.583  -2.290   0.133  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.455  -1.941   1.603  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.334   0.286   1.254  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.104  -0.343  -1.355  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.252   1.267  -0.690  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.707   0.040  -1.110  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.398   1.678  -0.380  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.214  -0.184   0.332  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.308   1.987  -0.599  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5    5    6
CONECT    6    7   16   17
CONECT    7   18
CONECT    8    9    9   10
CONECT   10   19
END
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SMILES for HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)

NC(CC(=O)CO)C(O)=O
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INCHI for HMDB0246802 (5-Hydroxy-4-oxo-L-norvaline)

InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h4,7H,1-2,6H2,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-5-hydroxy-4-oxopentanoateHMDB
5-Hydroxy-2-aminolevulinic acidHMDB
2-Amino-5-hydroxylevulinic acidHMDB
5-Hydroxy-4-oxonorvalineHMDB
5-Hydroxy-4-oxo-L-norvalineMeSH
Chemical FormulaC5H9NO4
Average Molecular Weight147.13
Monoisotopic Molecular Weight147.053157774
IUPAC Name2-amino-5-hydroxy-4-oxopentanoic acid
Traditional Name2-amino-5-hydroxy-4-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(=O)CO)C(O)=O
InChI Identifier
InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h4,7H,1-2,6H2,(H,9,10)
InChI KeyFRTKOPTWTJLHNO-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
  • Gamma-keto acid
  • Short-chain keto acid
  • Beta-aminoketone
  • Keto acid
  • Alpha-hydroxy ketone
  • Amino acid
  • Ketone
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary alcohol
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-3ALOGPS
logP-4ChemAxon
logS-0.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)8.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.79 m³·mol⁻¹ChemAxon
Polarizability13.3 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]+123.71630932474
DeepCCS[M-H]-120.51630932474
DeepCCS[M-2H]-157.39630932474
DeepCCS[M+Na]+132.35230932474
AllCCS[M+H]+133.032859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-125.532859911
AllCCS[M+Na-2H]-127.632859911
AllCCS[M+HCOO]-130.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.312 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.91 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid469.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid322.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid199.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid76.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid293.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid218.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)895.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid583.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid695.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate712.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA517.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water419.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-4-oxo-L-norvalineNC(CC(=O)CO)C(O)=O2460.4Standard polar33892256
5-Hydroxy-4-oxo-L-norvalineNC(CC(=O)CO)C(O)=O1268.2Standard non polar33892256
5-Hydroxy-4-oxo-L-norvalineNC(CC(=O)CO)C(O)=O1706.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #1C[Si](C)(C)OCC(=CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1682.4Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #1C[Si](C)(C)OCC(=CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1656.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #1C[Si](C)(C)OCC(=CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2104.6Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #10C[Si](C)(C)OC(=CO)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1888.7Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #10C[Si](C)(C)OC(=CO)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1822.8Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #10C[Si](C)(C)OC(=CO)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2135.7Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #11C[Si](C)(C)OC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CO1886.2Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #11C[Si](C)(C)OC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CO1761.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #11C[Si](C)(C)OC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)CO2176.3Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #2C[Si](C)(C)OC=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1696.8Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #2C[Si](C)(C)OC=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1654.6Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #2C[Si](C)(C)OC=C(CC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2063.8Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #3C[Si](C)(C)NC(CC(=O)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1681.8Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #3C[Si](C)(C)NC(CC(=O)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1667.8Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #3C[Si](C)(C)NC(CC(=O)CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1818.2Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #4C[Si](C)(C)NC(C=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1747.6Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #4C[Si](C)(C)NC(C=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1702.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #4C[Si](C)(C)NC(C=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2047.7Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #5C[Si](C)(C)NC(CC(=CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1777.3Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #5C[Si](C)(C)NC(CC(=CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1701.4Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #5C[Si](C)(C)NC(CC(=CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2049.8Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #6C[Si](C)(C)OCC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1808.1Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #6C[Si](C)(C)OCC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1714.2Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #6C[Si](C)(C)OCC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1991.0Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #7C[Si](C)(C)NC(CC(=CO)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1690.9Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #7C[Si](C)(C)NC(CC(=CO)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1764.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #7C[Si](C)(C)NC(CC(=CO)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1972.1Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #8C[Si](C)(C)NC(C=C(CO)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1700.2Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #8C[Si](C)(C)NC(C=C(CO)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1707.2Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #8C[Si](C)(C)NC(C=C(CO)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1970.1Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #9C[Si](C)(C)OC(=O)C(CC(=O)CO)N([Si](C)(C)C)[Si](C)(C)C1763.3Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #9C[Si](C)(C)OC(=O)C(CC(=O)CO)N([Si](C)(C)C)[Si](C)(C)C1661.5Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TMS,isomer #9C[Si](C)(C)OC(=O)C(CC(=O)CO)N([Si](C)(C)C)[Si](C)(C)C1961.7Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #1C[Si](C)(C)NC(C=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1761.9Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #1C[Si](C)(C)NC(C=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1737.2Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #1C[Si](C)(C)NC(C=C(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1751.8Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #2C[Si](C)(C)NC(CC(=CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1773.9Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #2C[Si](C)(C)NC(CC(=CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1749.4Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #2C[Si](C)(C)NC(CC(=CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1820.9Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #3C[Si](C)(C)OCC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1864.3Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #3C[Si](C)(C)OCC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1780.6Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #3C[Si](C)(C)OCC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1772.7Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #4C[Si](C)(C)OCC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1921.9Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #4C[Si](C)(C)OCC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1827.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #4C[Si](C)(C)OCC(=CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1976.1Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #5C[Si](C)(C)OC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1936.4Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #5C[Si](C)(C)OC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1829.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #5C[Si](C)(C)OC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1984.1Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1863.3Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1877.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #6C[Si](C)(C)OC(=O)C(CC(=CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1929.7Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #7C[Si](C)(C)OC(=O)C(C=C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1857.5Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #7C[Si](C)(C)OC(=O)C(C=C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1819.6Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TMS,isomer #7C[Si](C)(C)OC(=O)C(C=C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1923.8Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TMS,isomer #1C[Si](C)(C)OCC(=CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1918.2Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TMS,isomer #1C[Si](C)(C)OCC(=CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1856.1Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TMS,isomer #1C[Si](C)(C)OCC(=CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1752.5Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TMS,isomer #2C[Si](C)(C)OC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1959.7Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TMS,isomer #2C[Si](C)(C)OC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1869.6Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TMS,isomer #2C[Si](C)(C)OC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1827.7Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2315.0Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2242.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2352.4Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2496.9Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2404.7Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=CO)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2374.1Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO2514.5Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO2340.3Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CO2408.6Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2296.3Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2241.1Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2342.8Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2306.2Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2276.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2202.4Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2425.9Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2277.8Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2349.2Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2406.8Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2266.1Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2348.3Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2454.8Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2314.8Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2286.3Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(=CO)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2338.0Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(=CO)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2333.7Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(=CO)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2295.1Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C=C(CO)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2360.6Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C=C(CO)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2265.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)NC(C=C(CO)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2297.6Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2419.6Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2287.1Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2259.2Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2591.0Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2455.1Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2263.2Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2565.5Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2454.4Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2300.8Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(=O)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)C2691.9Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(=O)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)C2532.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC(=O)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)C2250.7Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2754.3Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2546.3Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(=CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2352.5Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2753.4Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2530.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2352.8Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2717.7Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2617.0Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(CC(=CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2318.2Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(C=C(CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2723.3Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(C=C(CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2542.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(C=C(CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2313.4Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=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)C)O[Si](C)(C)C(C)(C)C2958.0Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=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)C)O[Si](C)(C)C(C)(C)C2731.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=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)C)O[Si](C)(C)C(C)(C)C2316.5Standard polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(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)C)O[Si](C)(C)C(C)(C)C2970.6Semi standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(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)C)O[Si](C)(C)C(C)(C)C2727.9Standard non polar33892256
5-Hydroxy-4-oxo-L-norvaline,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C(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)C)O[Si](C)(C)C(C)(C)C2356.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-9100000000-8f2b8f5c1b65d8c806432021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline 10V, Positive-QTOFsplash10-001i-9500000000-f525814033ce509605612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline 20V, Positive-QTOFsplash10-001i-9100000000-7e8d2f001abb1a7b6fe82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline 40V, Positive-QTOFsplash10-001l-9000000000-17fab8b7e5c076c2d2202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline 10V, Negative-QTOFsplash10-004j-3900000000-3e0d6c0245b605df109b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline 20V, Negative-QTOFsplash10-076r-9500000000-37c138229e68cbbfeaf32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Hydroxy-4-oxo-L-norvaline 40V, Negative-QTOFsplash10-006x-9000000000-e752786b0fc07e18a9bc2021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 300 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, 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 NMR13C NMR Spectrum (1D, 500 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 NMR1H NMR Spectrum (1D, 600 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, 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 NMR1H NMR Spectrum (1D, 800 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, 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 ID8395005
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10219513
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 ]