5-Aminovaleric acid betaine (Compound)

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ID	2446
Name	5-Aminovaleric acid betaine
Synonyms	delta-Aminovaleric acid betaine; delta-Valerobetaine; 5-AVAB; N,N,N-Trimethyl-5-aminovaleric acid; TMAVA; 5-Aminopentanoic acid betaine
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE002446 (5-Aminovaleric acid betaine) 3D Structure for EE002446 (5-Aminovaleric acid betaine) 14274897 -OEChem-12292204343D 28 27 0 0 0 0 0 0 0999 V2000 2.6561 -0.8711 1.1109 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6789 -0.7509 -0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 -0.1603 -0.0332 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4370 0.7177 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 0.4291 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -1.6400 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 0.0758 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 0.1125 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 1.3477 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 1.0645 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 -0.3248 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 1.7603 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 0.5199 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 0.5902 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -0.6034 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -1.9072 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 -1.8058 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -2.2413 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -0.5848 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 -0.1470 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 1.1242 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -0.2824 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 -0.4053 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 1.1910 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.2350 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 2.3930 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 1.7923 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 1.2301 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > <PUBCHEM_COMPOUND_CID> 14274897 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 8 7 5 3 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.9 10 -0.11 11 0.91 2 -0.9 3 -1.01 4 0.5 6 0.5 7 0.5 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00D9D15100000001 > <PUBCHEM_MMFF94_ENERGY> 26.8041 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.352 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18273498978813664081 10857977 72 13326573011907377557 122479 349 9726262851927672183 12932764 1 17822284712615998505 14144814 61 18410855447280326345 14325111 11 18339644541773321465 14390081 3 7997974569814550352 15310529 11 16805317777949973651 15775835 57 17967535679039529466 177051 138 17775283880410161382 18186145 218 18260827115719237744 20201158 50 18412827971293751502 20279233 1 18114446946633126416 20528008 55 12967129410939863069 20645477 70 18412260661768930039 20711983 171 15285628859698319261 21028194 46 8142090866160968552 21293036 1 14418139534063901009 22169311 14 15339117927083480518 23380061 50 13830129503348778047 23402539 116 15554444055949655161 23552423 10 18116995691927364545 3248919 1 18201150044090191784 57812782 119 13686300170789214093 93112 12 18040992964243302437 > <PUBCHEM_SHAPE_MULTIPOLES> 209.66 6.75 1.31 1.07 0.93 0.17 0.26 1.45 0.3 0.22 -0.13 -0.32 0.06 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 383.928 > <PUBCHEM_SHAPE_VOLUME> 135 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	This betainized compound has been detected in human plasma and positively associated with the intake of carbohydrates (pmid:31504116).
Classification	Compounds > Chemical entities > Organic compounds > Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
CAS number	6778-33-2
PubChem ID	14274897
ChEBI ID	145234
FooDB ID
HMDB ID	HMDB0240732

Chemical data

MolDBi data

IUPAC Name	5-(trimethylazaniumyl)pentanoate
Traditional IUPAC Name	5-(trimethylammonio)pentanoate
Formula	C8H17NO2
InChI	InChI=1S/C8H17NO2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3
InChI Key	CDLVFVFTRQPQFU-UHFFFAOYSA-N
Molecular weight	159.229
Exact mass	159.125928791
SMILES	C[N+](C)(C)CCCCC([O-])=O

ClassyFire 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	Tetraalkylammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations

Publications with 5-Aminovaleric acid betaine

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of 5-Aminovaleric acid betaine in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of 5-Aminovaleric acid betaine with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of 5-Aminovaleric acid betaine with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of 5-Aminovaleric acid betaine exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of 5-Aminovaleric acid betaine exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication