Pantothenic acid (Compound)

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ID	154
Name	Pantothenic acid
Synonyms	Vitamin B5; (R)-Pantothenic acid; Pantothenate
Structure	MOL SDF PDB SMILES InChI Structure for EE000154 (Pantothenic acid) 3D Structure for EE000154 (Pantothenic acid) Mrv1652309032023572D 15 14 0 0 1 0 999 V2000 16.4584 -4.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7441 -3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0296 -4.2762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6007 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0296 -5.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7441 -3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8862 -3.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1728 -3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8874 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6019 -3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6019 -3.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3162 -4.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9026 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7276 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 1 1 0 0 0 0 2 7 2 0 0 0 0 3 2 1 0 0 0 0 3 6 1 6 0 0 0 4 8 1 0 0 0 0 3 5 1 0 0 0 0 5 4 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > <DATABASE_ID> EE000154 > <DATABASE_NAME> test > <SMILES> CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 > <INCHI_KEY> GHOKWGTUZJEAQD-ZETCQYMHSA-N > <FORMULA> C9H17NO5 > <MOLECULAR_WEIGHT> 219.235 > <EXACT_MASS> 219.110672659 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 32 > <JCHEM_AVERAGE_POLARIZABILITY> 21.987799216909416 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid > <ALOGPS_LOGP> -1.12 > <JCHEM_LOGP> -1.3553751066666662 > <ALOGPS_LOGS> -0.56 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.685728183953426 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.3547414254714205 > <JCHEM_PKA_STRONGEST_BASIC> -2.7860052632571373 > <JCHEM_POLAR_SURFACE_AREA> 106.86000000000001 > <JCHEM_REFRACTIVITY> 51.511100000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.05e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> (+)-pantothenic acid > <JCHEM_VEBER_RULE> 0 $$$$
Description	Amide between pantoic acid and beta-alanine. An essential nutrient for many animals.
Classification	Compounds > Chemical entities > Organic compounds > Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
CAS number	79-83-4
PubChem ID	6613
ChEBI ID	46905
FooDB ID	FDB008322
HMDB ID	HMDB0000210

Chemical data

MolDBi data

IUPAC Name	3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
Traditional IUPAC Name	(+)-pantothenic acid
Formula	C9H17NO5
InChI	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChI Key	GHOKWGTUZJEAQD-ZETCQYMHSA-N
Molecular weight	219.235
Exact mass	219.110672659
SMILES	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Alcohols and polyols
Direct Parent	Secondary alcohols
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Polyols Monocarboxylic acids and derivatives Carboxylic acids Carboximidic acids Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds

Publications with Pantothenic acid

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 Pantothenic acid 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 Pantothenic acid 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 Pantothenic acid 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 Pantothenic acid 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 Pantothenic acid 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