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Showing metabocard for [(3-Methylbutyl)amino]acetic acid (HMDB0245644)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:42:07 UTC
Update Date2021-09-26 22:54:14 UTC
HMDB IDHMDB0245644
Secondary Accession NumbersNone
Metabolite Identification
Common Name[(3-Methylbutyl)amino]acetic acid
Description2-[(3-methylbutyl)amino]acetic 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 2-[(3-methylbutyl)amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3-methylbutyl)amino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3-Methylbutyl)amino]acetic 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 HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)


  Mrv1652309112100422D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    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
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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 HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)

HMDB0245644
     RDKit          3D
[(3-Methylbutyl)amino]acetic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.2475   -0.5359    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.2801   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.1205    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -1.3539    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.2049   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.0200    0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.2042   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    1.4973    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    2.2296    0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    1.9072   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.3253    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -1.4453    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.7055   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.3455   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    1.4974   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.1075    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    1.7887    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -1.3084    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.3500   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -2.1017    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -1.1722   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    0.1583    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.6415   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.2702   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    1.3185   -0.6715 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  END
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3D SDF for HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)


  Mrv1652309112100422D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    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
    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245644

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15NO2/c1-6(2)3-4-8-5-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)

> <INCHI_KEY>
FMZPWUNPTQDABJ-UHFFFAOYSA-N

> <FORMULA>
C7H15NO2

> <MOLECULAR_WEIGHT>
145.202

> <EXACT_MASS>
145.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.613409096925228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-methylbutyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-1.575331809597067

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.454662903001951

> <JCHEM_PKA_STRONGEST_BASIC>
10.57407547567052

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
39.2002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3-methylbutyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)

HMDB0245644
     RDKit          3D
[(3-Methylbutyl)amino]acetic acid
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.2475   -0.5359    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.2801   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    1.1205    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -1.3539    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936   -1.2049   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.0200    0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.2042   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    1.4973    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    2.2296    0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    1.9072   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.3253    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460   -1.4453    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -0.7055   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606   -0.3455   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5940    1.4974   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    1.1075    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    1.7887    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -1.3084    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.3500   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -2.1017    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4938   -1.1722   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    0.1583    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.6415   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615    0.2702   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    1.3185   -0.6715 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
M  END
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PDB for HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+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    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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 HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)

COMPND    HMDB0245644
HETATM    1  C1  UNL     1      -3.248  -0.536   0.291  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.831  -0.280  -0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.416   1.121   0.147  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.914  -1.354   0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.494  -1.205  -0.190  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.073   0.020   0.248  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.433   0.204  -0.231  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.971   1.497   0.260  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.253   2.230   0.975  1.00  0.00           O  
HETATM   10  O2  UNL     1       4.244   1.907  -0.057  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.585   0.325   0.894  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.246  -1.445   0.945  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.932  -0.705  -0.553  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.861  -0.345  -1.366  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.594   1.497  -0.479  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.147   1.108   1.220  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.322   1.789   0.027  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.981  -1.308   1.394  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.281  -2.350  -0.053  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.108  -2.102   0.052  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.494  -1.172  -1.320  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.017   0.158   1.288  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.091  -0.641  -0.010  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.362   0.270  -1.343  1.00  0.00           H  
HETATM   25  H15 UNL     1       4.817   1.319  -0.672  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9    9   10
CONECT   10   25
END
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SMILES for HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)

CC(C)CCNCC(O)=O
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INCHI for HMDB0245644 ([(3-Methylbutyl)amino]acetic acid)

InChI=1S/C7H15NO2/c1-6(2)3-4-8-5-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(3-Methylbutyl)amino]acetateGenerator
[(3-Methylbutyl)amino]acetateGenerator
N-IsovalerylglycineMeSH
Chemical FormulaC7H15NO2
Average Molecular Weight145.202
Monoisotopic Molecular Weight145.110278727
IUPAC Name2-[(3-methylbutyl)amino]acetic acid
Traditional Name[(3-methylbutyl)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCNCC(O)=O
InChI Identifier
InChI=1S/C7H15NO2/c1-6(2)3-4-8-5-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)
InChI KeyFMZPWUNPTQDABJ-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
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • 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
logP-1.3ALOGPS
logP-1.6ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)2.45ChemAxon
pKa (Strongest Basic)10.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.2 m³·mol⁻¹ChemAxon
Polarizability16.61 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]+135.5530932474
DeepCCS[M-H]-132.74330932474
DeepCCS[M-2H]-169.24230932474
DeepCCS[M+Na]+144.33330932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+129.832859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.532859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
[(3-Methylbutyl)amino]acetic acidCC(C)CCNCC(O)=O2037.4Standard polar33892256
[(3-Methylbutyl)amino]acetic acidCC(C)CCNCC(O)=O1183.7Standard non polar33892256
[(3-Methylbutyl)amino]acetic acidCC(C)CCNCC(O)=O1228.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[(3-Methylbutyl)amino]acetic acid,2TMS,isomer #1CC(C)CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1411.0Semi standard non polar33892256
[(3-Methylbutyl)amino]acetic acid,2TMS,isomer #1CC(C)CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1457.1Standard non polar33892256
[(3-Methylbutyl)amino]acetic acid,2TMS,isomer #1CC(C)CCN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1492.6Standard polar33892256
[(3-Methylbutyl)amino]acetic acid,2TBDMS,isomer #1CC(C)CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1854.1Semi standard non polar33892256
[(3-Methylbutyl)amino]acetic acid,2TBDMS,isomer #1CC(C)CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1845.9Standard non polar33892256
[(3-Methylbutyl)amino]acetic acid,2TBDMS,isomer #1CC(C)CCN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1782.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - [(3-Methylbutyl)amino]acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9100000000-52174d3ed42ceeea78762021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3-Methylbutyl)amino]acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3-Methylbutyl)amino]acetic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3-Methylbutyl)amino]acetic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3-Methylbutyl)amino]acetic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - [(3-Methylbutyl)amino]acetic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3-Methylbutyl)amino]acetic acid 10V, Positive-QTOFsplash10-0002-3900000000-6ad018db60cee7c72d202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3-Methylbutyl)amino]acetic acid 20V, Positive-QTOFsplash10-0ab9-9200000000-1474ffc6e02d704a9e442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3-Methylbutyl)amino]acetic acid 40V, Positive-QTOFsplash10-052f-9000000000-3a6b150b75b475e21f952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3-Methylbutyl)amino]acetic acid 10V, Negative-QTOFsplash10-0006-0900000000-06ea4525be2cf623bf4a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3-Methylbutyl)amino]acetic acid 20V, Negative-QTOFsplash10-054o-0900000000-57017b511177f51561942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [(3-Methylbutyl)amino]acetic acid 40V, Negative-QTOFsplash10-00di-9000000000-c2e8f9736f95b361d1582021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR13C NMR Spectrum (1D, 200 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, 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 NMR13C NMR Spectrum (1D, 600 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, 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 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 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID81433
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]