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Showing metabocard for 3-Amino-4-methylpentanoic acid (HMDB0245808)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:51:33 UTC
Update Date2021-09-26 22:54:30 UTC
HMDB IDHMDB0245808
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Amino-4-methylpentanoic acid
Description3-Amino-4-methylpentanoic acid, also known as beta-leucine, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 3-Amino-4-methylpentanoic acid 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 small amount of articles have been published on 3-Amino-4-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-amino-4-methylpentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Amino-4-methylpentanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245808 (3-Amino-4-methylpentanoic acid)


  Mrv1652304121801532D          

  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
    1.2375   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  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  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0245808 (3-Amino-4-methylpentanoic acid)

HMDB0245808
     RDKit          3D
3-Amino-4-methylpentanoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.4442    0.6048    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.6429   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    0.5473   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.5394   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.7404   -0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.7033    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.4184    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    0.3616    1.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5216    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.0134    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    0.1634    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    1.6619    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.6199   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    0.7677   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.3040   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -0.4899   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.4312   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -2.4955   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -2.0288    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -0.9827    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.6168    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.4280   -0.8215 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  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
M  END
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3D SDF for HMDB0245808 (3-Amino-4-methylpentanoic acid)


  Mrv1652304121801532D          

  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
    1.2375   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  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  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245808

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
GLUJNGJDHCTUJY-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.175

> <EXACT_MASS>
131.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.224386062190456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-1.8698627027982233

> <ALOGPS_LOGS>
-0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.389495820581845

> <JCHEM_PKA_STRONGEST_BASIC>
10.599975271720838

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
34.117200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245808 (3-Amino-4-methylpentanoic acid)

HMDB0245808
     RDKit          3D
3-Amino-4-methylpentanoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
   -1.4442    0.6048    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.6429   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    0.5473   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -0.5394   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.7404   -0.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -0.7033    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435    0.4184    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    0.3616    1.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5216    0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.0134    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    0.1634    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    1.6619    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.6199   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    0.7677   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    1.3040   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040   -0.4899   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.4312   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -2.4955   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -2.0288    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   -0.9827    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -1.6168    0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.4280   -0.8215 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  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0245808 (3-Amino-4-methylpentanoic acid)

HEADER    PROTEIN                                 12-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-18         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  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  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0245808 (3-Amino-4-methylpentanoic acid)

COMPND    HMDB0245808
HETATM    1  C1  UNL     1      -1.444   0.605   1.122  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.611   0.643  -0.143  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.620   0.547  -1.298  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.290  -0.539  -0.273  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.533  -1.740  -0.297  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.301  -0.703   0.807  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.243   0.418   0.947  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.116   0.362   1.841  1.00  0.00           O  
HETATM    9  O2  UNL     1       2.193   1.522   0.127  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.353  -0.013   0.967  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.858   0.163   1.934  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.713   1.662   1.374  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.109   1.620  -0.211  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.047   0.768  -2.223  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.399   1.304  -1.110  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.004  -0.490  -1.345  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.848  -0.431  -1.240  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.086  -2.496  -0.698  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.679  -2.029   0.706  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.817  -0.983   1.767  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.906  -1.617   0.529  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.571   1.428  -0.821  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5    6   17
CONECT    5   18   19
CONECT    6    7   20   21
CONECT    7    8    8    9
CONECT    9   22
END
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SMILES for HMDB0245808 (3-Amino-4-methylpentanoic acid)

CC(C)C(N)CC(O)=O
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INCHI for HMDB0245808 (3-Amino-4-methylpentanoic acid)

InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Amino-4-methylpentanoateGenerator
beta-LeucineHMDB
Chemical FormulaC6H13NO2
Average Molecular Weight131.175
Monoisotopic Molecular Weight131.094628663
IUPAC Name3-amino-4-methylpentanoic acid
Traditional Name3-amino-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(N)CC(O)=O
InChI Identifier
InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChI KeyGLUJNGJDHCTUJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Amino fatty acid
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-2.1ALOGPS
logP-1.9ChemAxon
logS-0.02ALOGPS
pKa (Strongest Acidic)4.39ChemAxon
pKa (Strongest Basic)10.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.12 m³·mol⁻¹ChemAxon
Polarizability14.22 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]+129.73230932474
DeepCCS[M-H]-126.61130932474
DeepCCS[M-2H]-163.0830932474
DeepCCS[M+Na]+138.30630932474
AllCCS[M+H]+132.032859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+136.932859911
AllCCS[M-H]-129.932859911
AllCCS[M+Na-2H]-132.832859911
AllCCS[M+HCOO]-135.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.1578 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid556.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid301.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid64.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid45.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.2 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 Acid239.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)543.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid594.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid63.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid668.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid175.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid206.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate516.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA450.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water314.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Amino-4-methylpentanoic acidCC(C)C(N)CC(O)=O2151.2Standard polar33892256
3-Amino-4-methylpentanoic acidCC(C)C(N)CC(O)=O1112.9Standard non polar33892256
3-Amino-4-methylpentanoic acidCC(C)C(N)CC(O)=O1184.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Amino-4-methylpentanoic acid,2TMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1325.8Semi standard non polar33892256
3-Amino-4-methylpentanoic acid,2TMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1361.5Standard non polar33892256
3-Amino-4-methylpentanoic acid,2TMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1448.4Standard polar33892256
3-Amino-4-methylpentanoic acid,2TMS,isomer #2CC(C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1528.0Semi standard non polar33892256
3-Amino-4-methylpentanoic acid,2TMS,isomer #2CC(C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1437.1Standard non polar33892256
3-Amino-4-methylpentanoic acid,2TMS,isomer #2CC(C)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1632.3Standard polar33892256
3-Amino-4-methylpentanoic acid,3TMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1570.3Semi standard non polar33892256
3-Amino-4-methylpentanoic acid,3TMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1491.2Standard non polar33892256
3-Amino-4-methylpentanoic acid,3TMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1467.9Standard polar33892256
3-Amino-4-methylpentanoic acid,2TBDMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1761.6Semi standard non polar33892256
3-Amino-4-methylpentanoic acid,2TBDMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1787.0Standard non polar33892256
3-Amino-4-methylpentanoic acid,2TBDMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1744.7Standard polar33892256
3-Amino-4-methylpentanoic acid,2TBDMS,isomer #2CC(C)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1947.6Semi standard non polar33892256
3-Amino-4-methylpentanoic acid,2TBDMS,isomer #2CC(C)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1845.5Standard non polar33892256
3-Amino-4-methylpentanoic acid,2TBDMS,isomer #2CC(C)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1831.4Standard polar33892256
3-Amino-4-methylpentanoic acid,3TBDMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2191.1Semi standard non polar33892256
3-Amino-4-methylpentanoic acid,3TBDMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2121.5Standard non polar33892256
3-Amino-4-methylpentanoic acid,3TBDMS,isomer #1CC(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1855.8Standard polar33892256
Spectra
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 ID167837
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound193411
PDB IDNot Available
ChEBI ID72772
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 ]