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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:21 UTC

Update Date

2022-03-07 03:18:21 UTC

HMDB ID

HMDB0240732

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-amino valeric acid betaine

Description

5-amino valeric acid betaine (5-AVAB), also known as delta-valerobetaine and δ-valerobetaine, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 5-AVAB is also classified as a betaine. Betaines are neutral chemical compounds with a positively charged cationic functional group, such as a quaternary ammonium or phosphonium cation. 5-AVAB is a weakly acidic compound (based on its pKa). There is considerable confusion over the nomenclature of this molecule, with widely varying synonyms appearing in databases and the literature (PMID: 30158657 ). 5-AVAB is sometimes (incorrectly) referred to as simply “aminovaleric acid betaine” or “trimethylaminovaleric acid” or TMAVA. The fact that there is a known, unnatural isomer (4-amino valeric acid betaine) requires that the position of the betaine/acidic group be properly identified. 5-AVAB has also been called 5-trimethylaminovaleric acid (PMID: 921982 ) and 5-[trimethylammonio]pentanoate (PMID: 24571165 ) in earlier literature. 5-AVAB is associated with the consumption of foods or diets that are rich in whole grains and vegetables (PMID: 30158657 ). 5-AVAB is a gut microbial metabolite that arises from the breakdown of trimethyllysine (PMID: 35365608 ). Trimethyllysine is particularly abundant in vegetables and grains as a free amino acid (PMID: 24454731 ), although it may also be derived from the endogenous breakdown of proteins in the body during starvation or fasting (PMID: 24454731 ). 5-AVAB tends to accumulate in metabolically active tissues including the heart, muscle and brown adipose tissue (PMID: 30158657 ). 5-AVAB has similar molecular structure with meldonium (mildronate), a drug that inhibits β-oxidation of fatty acids (PMID: 30158657 ). Meldonium has been associated with improved cardiac mitochondrial function after ischemia and is considered a potential performance enhancing drug (PMID: 27465696 ). Meldonium has been shown to have beneficial effects in cardiovascular, neurological and metabolic diseases due to its anti-ischaemic and cardioprotective properties, which are ascribed mainly to its inhibition of β-oxidation and its activation of glycolysis. Among athletes, meldonium is used with the purpose of increasing recovery rate or exercise performance (PMID: 27465696 ). In particular, meldonium protects cardiac mtDNA from oxidative stress during exhaustive exercise (PMID: 33930377 ). Like meldonium, 5-AVAB appears to block the cell membrane carnitine transporter (OCTN2) and reduces biosynthesis of L-carnitine from γ-butyrobetaine by inhibiting γ-butyrobetaine hydroxylase (PMID: 30158657 ). This leads to reduced β-oxidation of fatty acids. For healthy individuals, 5-AVAB may provide a beneficial effect with improved cardiac metabolism and improved recovery from physical exercise. However, its effect may be deleterious for individuals with heart disease. In particular, 5-AVAB has been found to be elevated in patients with heart failure and its levels correlate with an increased risk of cardiac mortality and heart transplantation in patients with heart failure (PMID: 35365608 ). Furthermore, 5-AVAB treatment has been shown to aggravate cardiac hypertrophy and dysfunction in high-fat diet-fed mice (PMID: 35365608 ). Overall, 5-AVAB decreases fatty acid oxidation (FAO). FAO is a hallmark of metabolic reprogramming in the diseased heart and contributes to impaired myocardial energetics and contractile dysfunction. A contrarian view of the associative effects of 5-AVAB and heart disease is that 5-AVAB accumulates in heart tissues in diseased individuals as a protective chemical. The more diseased the heart, the more 5-AVAB is generated to stave off mitochondrial collapse in the heart tissue. Clearly more research on the cause and effects of 5-AVAB is needed.

Structure

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

HMDB0240732
     RDKit          3D
Aminovaleric acid betaine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.1506   -0.3681    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -0.0025   -0.0275 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9237    1.4175   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -0.6662   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.4102   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.2364    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.2841   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    0.3097    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.2782   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.1189   -0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.0782    0.3971 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1300    0.1029    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.4752    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.0200    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    1.6697   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    1.9459    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.8107   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.6537   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.0539   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.8420   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.1363   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.5177   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.3404    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.0557    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -0.0740   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.3806   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.0111    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    1.4148    0.4931 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
M  CHG  2   2   1  11  -1
M  END

HMDB0240732
     RDKit          3D
Aminovaleric acid betaine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.1506   -0.3681    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -0.0025   -0.0275 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9237    1.4175   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -0.6662   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.4102   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.2364    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.2841   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    0.3097    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.2782   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.1189   -0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.0782    0.3971 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1300    0.1029    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.4752    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.0200    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    1.6697   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    1.9459    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.8107   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.6537   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.0539   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.8420   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.1363   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.5177   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.3404    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.0557    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -0.0740   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.3806   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.0111    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    1.4148    0.4931 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
M  CHG  2   2   1  11  -1
M  END

COMPND    HMDB0240732
HETATM    1  C1  UNL     1      -2.151  -0.368   1.311  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.792  -0.003  -0.027  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -1.924   1.417  -0.240  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.735  -0.666  -0.928  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.475  -0.410  -0.421  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.629   0.236   0.347  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.938  -0.284  -0.172  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.128   0.310   0.542  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.358  -0.278  -0.056  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.311  -1.119  -0.992  1.00  0.00           O  
HETATM   11  O2  UNL     1       5.623   0.078   0.397  1.00  0.00           O1-
HETATM   12  H1  UNL     1      -3.130   0.103   1.536  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.313  -1.475   1.331  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.446  -0.020   2.079  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.890   1.670  -0.717  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.910   1.946   0.736  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.131   1.811  -0.911  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.293  -1.654  -1.199  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.801  -0.054  -1.832  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.683  -0.842  -0.411  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.347  -0.136  -1.489  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.340  -1.518  -0.379  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.565   1.340   0.283  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.546  -0.056   1.420  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.046  -0.074  -1.254  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.964  -1.381  -0.019  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.114   0.011   1.604  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.138   1.415   0.493  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    5
CONECT    3   15   16   17
CONECT    4   18   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   10   11
END

HMDB0240732
     RDKit          3D
Aminovaleric acid betaine
 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.1506   -0.3681    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -0.0025   -0.0275 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9237    1.4175   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -0.6662   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.4102   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.2364    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9377   -0.2841   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    0.3097    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.2782   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -1.1189   -0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.0782    0.3971 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1300    0.1029    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.4752    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.0200    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    1.6697   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    1.9459    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309    1.8107   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928   -1.6537   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -0.0539   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.8420   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -0.1363   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.5177   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    1.3404    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.0557    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -0.0740   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.3806   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.0111    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    1.4148    0.4931 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
M  CHG  2   2   1  11  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Amino valerate betaine	Generator
Δ-valerobetaine	HMDB
5-Aminovaleric acid betaine	HMDB
N-Trimethyl-5-aminovalerate	HMDB
5-Trimethylaminovalerate	HMDB
N,N,N-Trimethyl-5-aminovaleric acid	HMDB
N,N,N-Trimethyl-5-aminovalerate	HMDB
X-21365	HMDB
5-AVAB	HMDB
ΔVB	HMDB
GBB-5	HMDB
TMAVA	HMDB
TMAV	HMDB

Chemical Formula

C₈H₁₇NO₂

Average Molecular Weight

159.229

Monoisotopic Molecular Weight

159.125928791

IUPAC Name

5-(trimethylazaniumyl)pentanoate

Traditional Name

5-(trimethylammonio)pentanoate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)CCCCC([O-])=O

InChI Identifier

InChI=1S/C8H17NO2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3

InChI Key

CDLVFVFTRQPQFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic salt
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organic oxide
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: HMDB0240732)

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	-3.1	ALOGPS
logP	-3.5	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.88 m³·mol⁻¹	ChemAxon
Polarizability	18.28 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	132.628	30932474
DeepCCS	[M-H]-	129.122	30932474
DeepCCS	[M-2H]-	166.169	30932474
DeepCCS	[M+Na]+	141.466	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aminovaleric acid betaine	C[N+](C)(C)CCCCC([O-])=O	1594.6	Standard polar	33892256
Aminovaleric acid betaine	C[N+](C)(C)CCCCC([O-])=O	996.3	Standard non polar	33892256
Aminovaleric acid betaine	C[N+](C)(C)CCCCC([O-])=O	1171.7	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 - 5-amino valeric acid 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 - 5-amino valeric acid betaine 10V, Positive-QTOF	splash10-03di-6900000000-297eb6c159ef917120d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 20V, Positive-QTOF	splash10-0a4i-9000000000-de15b04540f2d1dd3675	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 40V, Positive-QTOF	splash10-0a4i-9000000000-f7f643e07d983bd67ced	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 10V, Negative-QTOF	splash10-0a4i-0900000000-706e735ab28a6583fcd9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 20V, Negative-QTOF	splash10-0a4i-0900000000-f19c0117449e32ce3d57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 40V, Negative-QTOF	splash10-0a4i-9100000000-c21974e03aad78922216	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

34236878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14274897

PDB ID

Not Available

ChEBI ID

145234

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 5-amino valeric acid betaine (HMDB0240732)

MOL for HMDB0240732 (5-amino valeric acid betaine)

3D MOL for HMDB0240732 (5-amino valeric acid betaine)

3D SDF for HMDB0240732 (5-amino valeric acid betaine)

3D-SDF for HMDB0240732 (5-amino valeric acid betaine)

PDB for HMDB0240732 (5-amino valeric acid betaine)

3D PDB for HMDB0240732 (5-amino valeric acid betaine)

SMILES for HMDB0240732 (5-amino valeric acid betaine)

INCHI for HMDB0240732 (5-amino valeric acid betaine)

Structure for HMDB0240732 (5-amino valeric acid betaine)

3D Structure for HMDB0240732 (5-amino valeric acid betaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra