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Showing metabocard for DL-Norvaline (HMDB0251527)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:53:24 UTC
Update Date2021-09-26 23:03:34 UTC
HMDB IDHMDB0251527
Secondary Accession NumbersNone
Metabolite Identification
Common NameDL-Norvaline
DescriptionNorvaline, also known as Nva or 2-aminovalerate, 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). Norvaline is found, on average, in the highest concentration within blackcurrants (Ribes nigrum). Norvaline has also been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), common buckwheats (Fagopyrum esculentum), and domestic pigs (Sus scrofa domestica). This could make norvaline a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Norvaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dl-norvaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DL-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 HMDB0251527 (DL-Norvaline)


  Mrv0541 02241221492D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0251527 (DL-Norvaline)

HMDB0253907
     RDKit          3D
L-norvaline
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4160   -0.0992   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -0.5258    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.2120   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.2077    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.0557    2.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.4838    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.1999    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    0.3622   -0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.9875   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.5599   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    0.4864   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.6148    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -0.2169    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.0961   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    1.3046   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -1.3148    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.0298    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -0.6579    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -0.1658   -1.1968 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0251527 (DL-Norvaline)


  Mrv0541 02241221492D          

  8  7  0  0  0  0            999 V2000
   -0.1914   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251527

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

> <INCHI_KEY>
SNDPXSYFESPGGJ-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.486729264198786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminopentanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-1.8733752172778175

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7136746618065284

> <JCHEM_PKA_STRONGEST_BASIC>
9.526860379684686

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
29.622300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Nva

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251527 (DL-Norvaline)

HMDB0253907
     RDKit          3D
L-norvaline
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.4160   -0.0992   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -0.5258    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.2120   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -0.2077    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.0557    2.1338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    0.4838    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.1999    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    0.3622   -0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.9875   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.5599   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    0.4864   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -1.6148    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -0.2169    1.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    0.0961   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    1.3046   -0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -1.3148    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.0298    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -0.6579    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5596   -0.1658   -1.1968 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
  4  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0251527 (DL-Norvaline)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.357  -1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976  -3.644   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.310   0.206   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0251527 (DL-Norvaline)

COMPND    HMDB0253907
HETATM    1  C1  UNL     1       2.416  -0.099  -0.840  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.344  -0.526   0.115  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.065   0.212  -0.188  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.036  -0.208   0.772  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.713   0.056   2.134  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.274   0.484   0.352  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.902   1.200   1.168  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.761   0.362  -0.925  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.949  -0.987  -1.204  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.176   0.560  -0.335  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.023   0.486  -1.682  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.146  -1.615   0.107  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.643  -0.217   1.152  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.269   0.096  -1.239  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.294   1.305  -0.073  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.143  -1.315   0.656  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.372   1.030   2.309  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.027  -0.658   2.468  1.00  0.00           H  
HETATM   19  H11 UNL     1      -3.560  -0.166  -1.197  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17   18
CONECT    6    7    7    8
CONECT    8   19
END
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SMILES for HMDB0251527 (DL-Norvaline)

CCCC(N)C(O)=O
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INCHI for HMDB0251527 (DL-Norvaline)

InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminopentanoic acidsChEBI
2-Aminovaleric acidChEBI
2-Aminovaleric acidsChEBI
alpha-Aminopentanoic acidChEBI
alpha-Aminovaleric acidChEBI
alpha-DL-Aminopentanoic acidChEBI
DL-alpha-Aminovaleric acidChEBI
DL-NorvalineChEBI
NorvalinesChEBI
NvaChEBI
2-AminovalerateGenerator
a-AminopentanoateGenerator
a-Aminopentanoic acidGenerator
alpha-AminopentanoateGenerator
Α-aminopentanoateGenerator
Α-aminopentanoic acidGenerator
a-AminovalerateGenerator
a-Aminovaleric acidGenerator
alpha-AminovalerateGenerator
Α-aminovalerateGenerator
Α-aminovaleric acidGenerator
a-DL-AminopentanoateGenerator
a-DL-Aminopentanoic acidGenerator
alpha-DL-AminopentanoateGenerator
Α-DL-aminopentanoateGenerator
Α-DL-aminopentanoic acidGenerator
DL-a-AminovalerateGenerator
DL-a-Aminovaleric acidGenerator
DL-alpha-AminovalerateGenerator
DL-Α-aminovalerateGenerator
DL-Α-aminovaleric acidGenerator
Norvaline, (DL)-isomerMeSH
Chemical FormulaC5H11NO2
Average Molecular Weight117.1463
Monoisotopic Molecular Weight117.078978601
IUPAC Name2-aminopentanoic acid
Traditional NameNva
CAS Registry NumberNot Available
SMILES
CCCC(N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChI KeySNDPXSYFESPGGJ-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
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • 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-1.9ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)2.71ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.62 m³·mol⁻¹ChemAxon
Polarizability12.49 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]+132.55330932474
DeepCCS[M-H]-129.75430932474
DeepCCS[M-2H]-166.18430932474
DeepCCS[M+Na]+140.82530932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-128.432859911
AllCCS[M+HCOO]-132.032859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
DL-Norvaline,2TMS,isomer #1CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1245.9Semi standard non polar33892256
DL-Norvaline,2TMS,isomer #1CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1274.2Standard non polar33892256
DL-Norvaline,2TMS,isomer #1CCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1366.3Standard polar33892256
DL-Norvaline,2TMS,isomer #2CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1410.5Semi standard non polar33892256
DL-Norvaline,2TMS,isomer #2CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1319.2Standard non polar33892256
DL-Norvaline,2TMS,isomer #2CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1555.4Standard polar33892256
DL-Norvaline,3TMS,isomer #1CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1470.2Semi standard non polar33892256
DL-Norvaline,3TMS,isomer #1CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1384.2Standard non polar33892256
DL-Norvaline,3TMS,isomer #1CCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1395.5Standard polar33892256
DL-Norvaline,1TBDMS,isomer #2CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O1446.0Semi standard non polar33892256
DL-Norvaline,1TBDMS,isomer #2CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O1367.6Standard non polar33892256
DL-Norvaline,1TBDMS,isomer #2CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O1770.9Standard polar33892256
DL-Norvaline,2TBDMS,isomer #1CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1674.2Semi standard non polar33892256
DL-Norvaline,2TBDMS,isomer #1CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1672.0Standard non polar33892256
DL-Norvaline,2TBDMS,isomer #1CCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1676.8Standard polar33892256
DL-Norvaline,2TBDMS,isomer #2CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1817.7Semi standard non polar33892256
DL-Norvaline,2TBDMS,isomer #2CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1728.9Standard non polar33892256
DL-Norvaline,2TBDMS,isomer #2CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1773.1Standard polar33892256
DL-Norvaline,3TBDMS,isomer #1CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2107.1Semi standard non polar33892256
DL-Norvaline,3TBDMS,isomer #1CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2002.7Standard non polar33892256
DL-Norvaline,3TBDMS,isomer #1CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1809.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - DL-Norvaline GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fu-9000000000-d9017cdaf64cae833eb22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Norvaline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Norvaline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Norvaline GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Norvaline GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - DL-Norvaline GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 10V, Positive-QTOFsplash10-0g4i-7900000000-beb170c8c4d3b311d65a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 20V, Positive-QTOFsplash10-00di-9100000000-ec00c5333a38b2330f0c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 40V, Positive-QTOFsplash10-0006-9000000000-1a0aceeefa144062c6052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 10V, Negative-QTOFsplash10-014i-3900000000-c50fa1e1fdccf8da6dc12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 20V, Negative-QTOFsplash10-014j-9600000000-1a49bb7260ec2d2152ae2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 40V, Negative-QTOFsplash10-00di-9000000000-26dfbc43bd7bd1baa3062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 10V, Positive-QTOFsplash10-05fr-9000000000-0accde1cfaabd04695a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 20V, Positive-QTOFsplash10-0a4i-9000000000-eceb07db0f395719c1cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 40V, Positive-QTOFsplash10-0abc-9000000000-dd0b01b18824186f0daf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 10V, Negative-QTOFsplash10-014i-0900000000-92555825d99a6154218c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 20V, Negative-QTOFsplash10-014i-3900000000-5c84a32ca88953c60c8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - DL-Norvaline 40V, Negative-QTOFsplash10-0006-9000000000-5a2e317c643a4b5b92212021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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, 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 NMR1H NMR Spectrum (1D, 400 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 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 NMR13C NMR Spectrum (1D, 700 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, 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB005441
KNApSAcK IDC00018307
Chemspider ID801
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNorvaline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID19475
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1241951
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 ]