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Showing metabocard for D-Valine (HMDB0250806)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:54:54 UTC
Update Date2021-09-26 23:02:28 UTC
HMDB IDHMDB0250806
Secondary Accession NumbersNone
Metabolite Identification
Common NameD-Valine
Description(±)-Valine, also known as DL-valine or hval, belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Thus, (±)-valine is considered to be a fatty acid (±)-Valine is an odorless tasting compound (±)-Valine is found, on average, in the highest concentration within a few different foods, such as red bell peppers (Capsicum annuum), green bell peppers (Capsicum annuum), and italian sweet red peppers (Capsicum annuum) and in a lower concentration in tofu, barleys (Hordeum vulgare), and triticales (X Triticosecale rimpaui) (±)-Valine has also been detected, but not quantified in, several different foods, such as peaches (Prunus persica), beer, peach (var.), cottonseed oil, and ucuhubas (Virola surinamensis). This could make (±)-valine a potential biomarker for the consumption of these foods (±)-Valine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (±)-Valine. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-valine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Valine 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 HMDB0250806 (D-Valine)


  Mrv1652305221920222D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0250806 (D-Valine)

HMDB0250806
     RDKit          3D
D-Valine
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.6330    0.9577   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.1672   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.2524    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.2335    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    1.2773   -0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -0.9673    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.0477    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.9187   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    0.5515   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    1.3574    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    1.8005   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -0.4946   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.2379    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -1.1828    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.1566    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.5890    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    1.6069    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.0852   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.0337   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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 HMDB0250806 (D-Valine)


  Mrv1652305221920222D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250806

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)

> <INCHI_KEY>
KZSNJWFQEVHDMF-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.279047093086072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-1.953136464200883

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.717273381855777

> <JCHEM_PKA_STRONGEST_BASIC>
9.599176382928613

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
29.492900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250806 (D-Valine)

HMDB0250806
     RDKit          3D
D-Valine
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.6330    0.9577   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.1672   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.2524    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.2335    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    1.2773   -0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -0.9673    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.0477    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.9187   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    0.5515   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    1.3574    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    1.8005   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -0.4946   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.2379    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -1.1828    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.1566    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681    0.5890    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    1.6069    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.0852   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.0337   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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 HMDB0250806 (D-Valine)

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0250806 (D-Valine)

COMPND    HMDB0250806
HETATM    1  C1  UNL     1      -1.633   0.958  -0.498  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.644  -0.167  -0.387  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.283  -1.252   0.439  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.644   0.234   0.278  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.338   1.277  -0.407  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.507  -0.967   0.342  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.180  -2.048   0.886  1.00  0.00           O  
HETATM    8  O2  UNL     1       2.766  -0.919  -0.233  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.534   0.551  -1.002  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.966   1.357   0.476  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.282   1.801  -1.108  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.401  -0.495  -1.411  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.979  -2.238   0.023  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.912  -1.183   1.458  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.395  -1.157   0.471  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.468   0.589   1.333  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.112   1.607   0.227  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.761   2.085  -0.668  1.00  0.00           H  
HETATM   19  H11 UNL     1       3.252  -0.034  -0.218  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13   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 HMDB0250806 (D-Valine)

CC(C)C(N)C(O)=O
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INCHI for HMDB0250806 (D-Valine)

InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amino-3-methylbutanoic acidChEBI
DL-ValineChEBI
HvalChEBI
ValinChEBI
ValinaChEBI
2-Amino-3-methylbutanoateGenerator
Poly(L-val)MeSH
PolyvalineMeSH
Chemical FormulaC5H11NO2
Average Molecular Weight117.1463
Monoisotopic Molecular Weight117.078978601
IUPAC Name2-amino-3-methylbutanoic acid
Traditional Namevalin
CAS Registry NumberNot Available
SMILES
CC(C)C(N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
InChI KeyKZSNJWFQEVHDMF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine 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 ParentValine and derivatives
Alternative Parents
Substituents
  • Valine or derivatives
  • 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 effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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-2.3ALOGPS
logP-2ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.49 m³·mol⁻¹ChemAxon
Polarizability12.28 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]+128.49830932474
DeepCCS[M-H]-125.69930932474
DeepCCS[M-2H]-162.17830932474
DeepCCS[M+Na]+136.87230932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-133.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6026 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.74 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid607.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid342.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid60.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid201.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid50.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid300.3 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 Acid241.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)561.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid626.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid63.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid697.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid190.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate521.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA417.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water299.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-ValineCC(C)C(N)C(O)=O1943.8Standard polar33892256
D-ValineCC(C)C(N)C(O)=O1055.1Standard non polar33892256
D-ValineCC(C)C(N)C(O)=O1411.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-Valine,2TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1223.7Semi standard non polar33892256
D-Valine,2TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1206.3Standard non polar33892256
D-Valine,2TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1305.7Standard polar33892256
D-Valine,2TMS,isomer #2CC(C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1413.1Semi standard non polar33892256
D-Valine,2TMS,isomer #2CC(C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1249.7Standard non polar33892256
D-Valine,2TMS,isomer #2CC(C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1471.4Standard polar33892256
D-Valine,3TMS,isomer #1CC(C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1474.8Semi standard non polar33892256
D-Valine,3TMS,isomer #1CC(C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1335.8Standard non polar33892256
D-Valine,3TMS,isomer #1CC(C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1328.1Standard polar33892256
D-Valine,2TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1643.2Semi standard non polar33892256
D-Valine,2TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1639.9Standard non polar33892256
D-Valine,2TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1627.0Standard polar33892256
D-Valine,2TBDMS,isomer #2CC(C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1807.0Semi standard non polar33892256
D-Valine,2TBDMS,isomer #2CC(C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1670.3Standard non polar33892256
D-Valine,2TBDMS,isomer #2CC(C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1706.8Standard polar33892256
D-Valine,3TBDMS,isomer #1CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2064.1Semi standard non polar33892256
D-Valine,3TBDMS,isomer #1CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1985.6Standard non polar33892256
D-Valine,3TBDMS,isomer #1CC(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1744.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-Valine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-b385a34b355e27f372f22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Valine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Valine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Valine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Valine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-Valine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-05fr-9000000000-5d10fb7acd70b2f433682014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 55V, Positive-QTOFsplash10-0a4i-9000000000-12c0c153853040e5f2402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 55V, Positive-QTOFsplash10-0a4i-9000000000-4bcd1882caae0637c2192021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 40V, Positive-QTOFsplash10-00xr-9500000000-afc0dce1f70c0dda87ad2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 90V, Positive-QTOFsplash10-00xr-9500000000-caf607c62eb6d53c869d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 25V, Positive-QTOFsplash10-00di-9000000000-93d5343b3c2a960bcc522021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 50V, Positive-QTOFsplash10-00xr-9400000000-798c3e9aabf77defea1e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 30V, Positive-QTOFsplash10-00di-9010000000-3fcf5945d13cf669aab92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 80V, Positive-QTOFsplash10-00xs-9660000000-f656a2da18f3c179f0662021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 85V, Positive-QTOFsplash10-00xr-9700000000-3f03a996f8ff55877d272021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 65V, Positive-QTOFsplash10-00xr-9700000000-dc0111101c029fe7adfb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 60V, Positive-QTOFsplash10-00xr-9630000000-b24c03a401b4fc9099b82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 70V, Positive-QTOFsplash10-00xr-9700000000-d40488c0a479b9fa7cee2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 40V, Positive-QTOFsplash10-0a4i-9000000000-5c937e87602950557d6b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 55V, Positive-QTOFsplash10-00xr-9730000000-031952152065adfa03582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 45V, Positive-QTOFsplash10-00xr-9500000000-8f08e0ea98fccf412a7d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 55V, Positive-QTOFsplash10-0a4i-9000000000-ef8c1d90edfa1bdafc1d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 25V, Positive-QTOFsplash10-05fr-9000000000-05b391e6cf755709eb5e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 10V, Positive-QTOFsplash10-01b9-5900000000-cb4e7bfd595dddb153812021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - D-Valine 10V, Positive-QTOFsplash10-00di-9000000000-9627600a36c89ee0f9592021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Valine 10V, Positive-QTOFsplash10-00xr-9700000000-35c8f68fc18cba6ca71b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Valine 20V, Positive-QTOFsplash10-00di-9000000000-1d38e555320c66c0bc392015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Valine 40V, Positive-QTOFsplash10-05fu-9000000000-2fc024f8ab683584b0af2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Valine 10V, Negative-QTOFsplash10-014i-4900000000-4ad5443627bf82645ba02015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Valine 20V, Negative-QTOFsplash10-014i-9800000000-25bc658f0bf7a3fab5782015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-Valine 40V, Negative-QTOFsplash10-00di-9000000000-fb2df4de077abdb8a31b2015-05-27Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB012740
KNApSAcK IDNot Available
Chemspider ID1148
KEGG Compound IDC16436
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkValine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27266
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036191
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 ]