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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-10-11 17:21:35 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240571

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Valine betaine

Description

Valine betaine 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. Based on a literature review a significant number of articles have been published on Valine betaine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0240571
     RDKit          3D
Valine betaine
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0745    0.2652   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    0.1910    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.1035    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.5092    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1726    1.9345   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    2.1913   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    2.9787    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.3170   -0.0736 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0622   -1.6282    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    0.3049    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.5581   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.8533   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -0.7825   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.7295   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    1.0030    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.9448    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.9284    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.3102    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.5568    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    3.6300    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -1.4697    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -2.0118    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.3494    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.6119   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.4062    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.1436    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.3943   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.9725   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.2740   -2.0881 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  1
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  CHG  1   8   1
M  END

HMDB0240571
     RDKit          3D
Valine betaine
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0745    0.2652   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    0.1910    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.1035    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.5092    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1726    1.9345   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    2.1913   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    2.9787    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.3170   -0.0736 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0622   -1.6282    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    0.3049    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.5581   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.8533   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -0.7825   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.7295   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    1.0030    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.9448    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.9284    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.3102    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.5568    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    3.6300    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -1.4697    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -2.0118    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.3494    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.6119   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.4062    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.1436    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.3943   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.9725   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.2740   -2.0881 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  1
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 11-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-19         0                                  
HETATM    1  C   UNK     0       0.000   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5    9                                                            
CONECT    6    1    2    7                                                  
CONECT    7    6    8    9   12                                             
CONECT    8    7   10   11                                                  
CONECT    9    3    4    5    7                                             
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0240571
HETATM    1  C1  UNL     1       2.075   0.265  -1.030  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.472   0.191   0.309  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.868  -1.104   0.967  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.032   0.509   0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.173   1.934  -0.004  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.086   2.191  -0.807  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.627   2.979   0.439  1.00  0.00           O  
HETATM    8  N1  UNL     1      -0.965  -0.317  -0.074  1.00  0.00           N1+
HETATM    9  C6  UNL     1      -1.062  -1.628   0.575  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.251   0.305   0.225  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.964  -0.558  -1.485  1.00  0.00           C  
HETATM   12  H1  UNL     1       1.525   0.853  -1.784  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.303  -0.783  -1.391  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.083   0.729  -0.960  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.978   1.003   0.936  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.876  -0.945   1.471  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.994  -1.928   0.230  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.184  -1.310   1.785  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.142   0.557   1.560  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.174   3.630   1.097  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.174  -1.470   1.656  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.081  -2.012   0.250  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.325  -2.349   0.250  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.744   0.612  -0.716  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.959  -0.406   0.721  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.152   1.144   0.948  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.716  -1.394  -1.647  1.00  0.00           H  
HETATM   28  H17 UNL     1      -0.027  -0.973  -1.887  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.371   0.274  -2.088  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5    8   19
CONECT    5    6    6    7
CONECT    7   20
CONECT    8    9   10   11
CONECT    9   21   22   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END

HMDB0240571
     RDKit          3D
Valine betaine
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0745    0.2652   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    0.1910    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.1035    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    0.5092    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1726    1.9345   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    2.1913   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    2.9787    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.3170   -0.0736 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0622   -1.6282    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    0.3049    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -0.5581   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.8533   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033   -0.7825   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.7295   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780    1.0030    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.9448    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943   -1.9284    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -1.3102    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.5568    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    3.6300    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -1.4697    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -2.0118    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.3494    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.6119   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.4062    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    1.1436    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -1.3943   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.9725   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    0.2740   -2.0881 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  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  1
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  CHG  1   8   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₈NO₂

Average Molecular Weight

160.236

Monoisotopic Molecular Weight

160.133205244

IUPAC Name

[(1S)-1-carboxy-2-methylpropyl]trimethylazanium

Traditional Name

[(1S)-1-carboxy-2-methylpropyl]trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@](C(C)C)(C(O)=O)[N+](C)(C)C

InChI Identifier

InChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1/t7-/m0/s1

InChI Key

REWYJJRDEOKNBQ-ZETCQYMHSA-O

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
L-alpha-amino acid
Alpha-amino acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Tetraalkylammonium salt
Quaternary ammonium salt
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240571)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.48 m³·mol⁻¹	ChemAxon
Polarizability	18.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	148.862	30932474
DeepCCS	[M-H]-	146.964	30932474
DeepCCS	[M-2H]-	180.33	30932474
DeepCCS	[M+Na]+	154.722	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.39 minutes	32390414
Predicted by Siyang on May 30, 2022	9.2427 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.32 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	666.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	239.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	94.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	44.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	262.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	279.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	630.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	752.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	70.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1042.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	168.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	197.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	471.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	441.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	72.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valine betaine	[H][C@](C(C)C)(C(O)=O)[N+](C)(C)C	1899.1	Standard polar	33892256
Valine betaine	[H][C@](C(C)C)(C(O)=O)[N+](C)(C)C	1050.8	Standard non polar	33892256
Valine betaine	[H][C@](C(C)C)(C(O)=O)[N+](C)(C)C	1168.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valine betaine,1TMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C)[N+](C)(C)C	1240.4	Semi standard non polar	33892256
Valine betaine,1TBDMS,isomer #1	CC(C)[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)[N+](C)(C)C	1453.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valine betaine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valine betaine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine betaine 10V, Positive-QTOF	splash10-03di-1900000000-b9f51ea71a461d1b37bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine betaine 20V, Positive-QTOF	splash10-08fr-9000000000-51db0d32b9aec9e82656	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine betaine 40V, Positive-QTOF	splash10-0a4l-9000000000-028766436af5a70e4573	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15003842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Valine betaine (HMDB0240571)

MOL for HMDB0240571 (Valine betaine)

3D MOL for HMDB0240571 (Valine betaine)

3D SDF for HMDB0240571 (Valine betaine)

3D-SDF for HMDB0240571 (Valine betaine)

PDB for HMDB0240571 (Valine betaine)

3D PDB for HMDB0240571 (Valine betaine)

SMILES for HMDB0240571 (Valine betaine)

INCHI for HMDB0240571 (Valine betaine)

Structure for HMDB0240571 (Valine betaine)

3D Structure for HMDB0240571 (Valine betaine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra