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Showing metabocard for 5-amino valeric acid betaine (HMDB0240732)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-11-01 18:42:21 UTC
Update Date2022-03-07 03:18:21 UTC
HMDB IDHMDB0240732
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-amino valeric acid betaine
Description5-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
Data?1644968265
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240732 (5-amino valeric acid betaine)


  Mrv1652311012019422D          

 11 10  0  0  0  0            999 V2000
    1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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
  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
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3D MOL for HMDB0240732 (5-amino valeric acid betaine)

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


  Mrv1652311012019422D          

 11 10  0  0  0  0            999 V2000
    1.6500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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
  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
HMDB0240732

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C8H17NO2

> <MOLECULAR_WEIGHT>
159.229

> <EXACT_MASS>
159.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.28158857958251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(trimethylazaniumyl)pentanoate

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-3.5239412361384126

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.564959444893085

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
66.87880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(trimethylammonio)pentanoate

> <JCHEM_VEBER_RULE>
0

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

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
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PDB for HMDB0240732 (5-amino valeric acid betaine)

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0       3.080   8.002   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.310   6.668   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       0.976   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   5.898   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
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-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0240732 (5-amino valeric acid betaine)

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
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SMILES for HMDB0240732 (5-amino valeric acid betaine)

C[N+](C)(C)CCCCC([O-])=O
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INCHI for HMDB0240732 (5-amino valeric acid betaine)

InChI=1S/C8H17NO2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3
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Synonyms
ValueSource
5-Amino valerate betaineGenerator
Δ-valerobetaineHMDB
5-Aminovaleric acid betaineHMDB
N-Trimethyl-5-aminovalerateHMDB
5-TrimethylaminovalerateHMDB
N,N,N-Trimethyl-5-aminovaleric acidHMDB
N,N,N-Trimethyl-5-aminovalerateHMDB
X-21365HMDB
5-AVABHMDB
ΔVBHMDB
GBB-5HMDB
TMAVAHMDB
TMAVHMDB
Chemical FormulaC8H17NO2
Average Molecular Weight159.229
Monoisotopic Molecular Weight159.125928791
IUPAC Name5-(trimethylazaniumyl)pentanoate
Traditional Name5-(trimethylammonio)pentanoate
CAS Registry NumberNot 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 KeyCDLVFVFTRQPQFU-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentStraight 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-3.1ALOGPS
logP-3.5ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.88 m³·mol⁻¹ChemAxon
Polarizability18.28 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]+132.62830932474
DeepCCS[M-H]-129.12230932474
DeepCCS[M-2H]-166.16930932474
DeepCCS[M+Na]+141.46630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.2095 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.9 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid683.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid244.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid120.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.9 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 Acid286.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)787.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid878.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid63.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1144.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid209.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate714.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA422.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water124.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aminovaleric acid betaineC[N+](C)(C)CCCCC([O-])=O1594.6Standard polar33892256
Aminovaleric acid betaineC[N+](C)(C)CCCCC([O-])=O996.3Standard non polar33892256
Aminovaleric acid betaineC[N+](C)(C)CCCCC([O-])=O1171.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-amino valeric acid betaine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 10V, Positive-QTOFsplash10-03di-6900000000-297eb6c159ef917120d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 20V, Positive-QTOFsplash10-0a4i-9000000000-de15b04540f2d1dd36752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 40V, Positive-QTOFsplash10-0a4i-9000000000-f7f643e07d983bd67ced2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 10V, Negative-QTOFsplash10-0a4i-0900000000-706e735ab28a6583fcd92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 20V, Negative-QTOFsplash10-0a4i-0900000000-f19c0117449e32ce3d572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-amino valeric acid betaine 40V, Negative-QTOFsplash10-0a4i-9100000000-c21974e03aad789222162021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal 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 ID34236878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14274897
PDB IDNot Available
ChEBI ID145234
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 ReferencesNot Available