Hmdb loader

Showing metabocard for Methyl valine (HMDB0253926)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:49:45 UTC
Update Date2022-11-23 21:38:02 UTC
HMDB IDHMDB0253926
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl valine
DescriptionL-Valine, methyl ester belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on L-Valine, methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl valine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253926 (Methyl valine)


  Mrv1652309112114502D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   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 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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   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
    1.2375   -0.1105    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253926 (Methyl valine)

HMDB0253926
     RDKit          3D
L-Valine, methyl ester
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0830    0.6288    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.5242    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.6917   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -1.7225    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.7457   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0715   -0.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.1348    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    1.5666    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    0.0493   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    1.5425    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.7555    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.2479    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.3107   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -2.5785   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.5964    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.2116    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    1.7625   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    2.2624    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    1.8083    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.2135   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.0305   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.6756    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0253926 (Methyl valine)


  Mrv1652309112114502D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   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 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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   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
    1.2375   -0.1105    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253926

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3

> <INCHI_KEY>
CEMZBWPSKYISTN-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.175

> <EXACT_MASS>
131.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.392326446610582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.4546779626666668

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.478322794083375

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
34.262

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-amino-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253926 (Methyl valine)

HMDB0253926
     RDKit          3D
L-Valine, methyl ester
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0830    0.6288    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    0.5242    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -0.6917   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -1.7225    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.7457   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.0715   -0.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.1348    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    1.5666    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    0.0493   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    1.5425    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.7555    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.2479    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.3107   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -2.5785   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.5964    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.2116    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    1.7625   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    2.2624    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    1.8083    1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.2135   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521    1.0305   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.6756    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

PDB for HMDB0253926 (Methyl valine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   3.644   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.644   3.644   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.310  -0.206   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
Download

3D PDB for HMDB0253926 (Methyl valine)

COMPND    HMDB0253926
HETATM    1  C1  UNL     1       3.083   0.629   0.714  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.768   0.524   0.147  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.152  -0.692  -0.034  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.784  -1.722   0.317  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.205  -0.746  -0.622  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.715  -2.071  -0.749  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.118   0.135   0.175  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.643   1.567   0.169  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.552   0.049  -0.253  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.542   1.543   0.283  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.051   0.755   1.805  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.703  -0.248   0.434  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.159  -0.311  -1.663  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.288  -2.578  -1.544  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.802  -2.596   0.124  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.087  -0.212   1.250  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.009   1.762  -0.731  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.523   2.262   0.089  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.093   1.808   1.097  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.699  -0.213  -1.303  1.00  0.00           H  
HETATM   21  H12 UNL     1      -3.052   1.031  -0.090  1.00  0.00           H  
HETATM   22  H13 UNL     1      -3.137  -0.676   0.385  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   13
CONECT    6   14   15
CONECT    7    8    9   16
CONECT    8   17   18   19
CONECT    9   20   21   22
END
Download

SMILES for HMDB0253926 (Methyl valine)

COC(=O)C(N)C(C)C
Download

INCHI for HMDB0253926 (Methyl valine)

InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H13NO2
Average Molecular Weight131.175
Monoisotopic Molecular Weight131.094628663
IUPAC Namemethyl 2-amino-3-methylbutanoate
Traditional Namemethyl 2-amino-3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)C(N)C(C)C
InChI Identifier
InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3
InChI KeyCEMZBWPSKYISTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Valine or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.2ALOGPS
logP0.45ChemAxon
logS0.06ALOGPS
pKa (Strongest Basic)7.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.26 m³·mol⁻¹ChemAxon
Polarizability14.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.81630932474
DeepCCS[M-H]-128.18330932474
DeepCCS[M-2H]-164.59430932474
DeepCCS[M+Na]+139.70830932474
AllCCS[M+H]+132.232859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.032859911
AllCCS[M+Na]+137.132859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Valine, methyl esterCOC(=O)C(N)C(C)C1405.9Standard polar33892256
L-Valine, methyl esterCOC(=O)C(N)C(C)C1029.6Standard non polar33892256
L-Valine, methyl esterCOC(=O)C(N)C(C)C961.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Valine, methyl ester,1TMS,isomer #1COC(=O)C(N[Si](C)(C)C)C(C)C1103.5Semi standard non polar33892256
L-Valine, methyl ester,1TMS,isomer #1COC(=O)C(N[Si](C)(C)C)C(C)C1108.5Standard non polar33892256
L-Valine, methyl ester,1TMS,isomer #1COC(=O)C(N[Si](C)(C)C)C(C)C1353.8Standard polar33892256
L-Valine, methyl ester,2TMS,isomer #1COC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C1364.9Semi standard non polar33892256
L-Valine, methyl ester,2TMS,isomer #1COC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C1253.9Standard non polar33892256
L-Valine, methyl ester,2TMS,isomer #1COC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C1387.1Standard polar33892256
L-Valine, methyl ester,1TBDMS,isomer #1COC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C1312.1Semi standard non polar33892256
L-Valine, methyl ester,1TBDMS,isomer #1COC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C1341.2Standard non polar33892256
L-Valine, methyl ester,1TBDMS,isomer #1COC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C1514.2Standard polar33892256
L-Valine, methyl ester,2TBDMS,isomer #1COC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1754.3Semi standard non polar33892256
L-Valine, methyl ester,2TBDMS,isomer #1COC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1689.1Standard non polar33892256
L-Valine, methyl ester,2TBDMS,isomer #1COC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1634.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl valine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-0a3a63d3187a243e8bc72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl valine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID362560
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound409683
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 ]