Pantothenic acid

Identification

Summary

Pantothenic acid is a vitamin B5 found in various nutritional supplements.

Brand Names
Concept Ob, Irospan 24/6 Kit, Pregvit, Tandem Plus
Generic Name
Pantothenic acid
DrugBank Accession Number
DB01783
Background

Pantothenic acid, also called pantothenate or vitamin B5 (a B vitamin), is a water-soluble vitamin discovered by Roger J. Williams in 1919. For many animals, pantothenic acid is an essential nutrient as it is required to synthesize coenzyme-A (CoA), as well as to synthesize and metabolize proteins, carbohydrates, and fats. Pantothenic acid is the amide between pantoic acid and β-alanine and commonly found as its alcohol analog, the provitamin panthenol, and as calcium pantothenate. Small quantities of pantothenic acid are found in nearly every food, with high amounts in whole-grain cereals, legumes, eggs, meat, royal jelly, avocado, and yogurt. Pantothenic acid is an ingredient in some hair and skin care products. Only the dextrorotatory (D) isomer of pantothenic acid possesses biological activity. while the levorotatory (L) form may antagonize the effects of the dextrorotatory isomer.

Type
Small Molecule
Groups
Approved, Nutraceutical, Vet approved
Structure
Weight
Average: 219.235
Monoisotopic: 219.110672659
Chemical Formula
C9H17NO5
Synonyms
  • (+)-Pantothenic acid
  • D-pantothenic acid
  • Pantothenate
  • Vitamin B5

Pharmacology

Indication

Studied for the treatment of many uses such as treatment of testicular torsion, diabetic ulceration, wound healing, acne, obesity, diabetic peripheral polyneuropathy. It has also been investigated for its hypolipidemic effects and as cholesterol lowering agent.

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Associated Therapies
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Pharmacodynamics

Pantothenic acid is used in the synthesis of coenzyme A (CoA). CoA is thought to act as a carrier molecule, allowing the entry of acyl groups into cells. This is of critical importance as these acyl groups are used as substrates in the tricarboxylic acid cycle to generate energy and in the synthesis of fatty acids, cholesterol, and acetylcholine. Additionally, CoA is part of acyl carrier protein (ACP), which is required in the synthesis of fatty acids in addition to CoAs use as a substrate.

Pantothenic acid in the form of CoA is also required for acylation and acetylation, which, for example, are involved in signal transduction and enzyme activation and deactivation, respectively.

Since pantothenic acid participates in a wide array of key biological roles, it may have numerous wide-ranging effects.

Mechanism of action

Pantothenic acid is incorporated into COENZYME A and protects cells against peroxidative damage by increasing the level of GLUTATHIONE.

TargetActionsOrganism
UPantothenate kinaseNot AvailableEscherichia coli (strain K12)
Absorption

Dietary pantothenic acid is primarily in the form of CoA or ACP and must be converted into free pantothenic acid for absorption. CoA and ACP are hydrolyzed into 4'-phosphopantetheine which is then dephosphorylated into pantetheine and subsequently hydrolyzed again to free pantothenic acid by Pantetheinase in the intestinal lumen. Free pantothenic acid is absorbed into intestinal cells via a saturable, sodium-dependent active transport system with passive diffusion acting as a secondary pathway. As intake increases up to 10-fold absorption rate can decrease to as low as 10% due to transporter saturation.

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

No Tolerable Upper Level Intake (UL) has been established for the vitamin.

Pathways
PathwayCategory
Carnosinuria, CarnosinemiaDisease
beta-Alanine MetabolismMetabolic
Pantothenate and CoA BiosynthesisMetabolic
GABA-Transaminase DeficiencyDisease
Ureidopropionase DeficiencyDisease
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
AbciximabThe therapeutic efficacy of Pantothenic acid can be decreased when used in combination with Abciximab.
AcenocoumarolThe therapeutic efficacy of Pantothenic acid can be decreased when used in combination with Acenocoumarol.
Alpha-1-proteinase inhibitorAlpha-1-proteinase inhibitor may increase the thrombogenic activities of Pantothenic acid.
AlteplaseThe therapeutic efficacy of Pantothenic acid can be decreased when used in combination with Alteplase.
Aminocaproic acidThe risk or severity of adverse effects can be increased when Aminocaproic acid is combined with Pantothenic acid.
Food Interactions
No interactions found.

Products

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Product Ingredients
IngredientUNIICASInChI Key
Calcium pantothenate568ET80C3D137-08-6FAPWYRCQGJNNSJ-UBKPKTQASA-L
Sodium pantothenateOES0R93F0C867-81-2GQTHJBOWLPZUOI-FJXQXJEOSA-M
Product Images
Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
Acti Pantothenic Acid 1000 Timed CapletTablet1 gOralActi Form Ltd.1991-12-312005-03-21Canada flag
Acti-pantothenic Acid 300 Caplet 300mgTablet300 mgOralActi Form Ltd.1991-12-312005-03-21Canada flag
Calcium Pantothenate Tab 250mgTablet250 mg / tabOralTrophic Canada Ltd.1991-12-311996-09-17Canada flag
Calpan Tab 100mgTablet100 mg / tabOralIcn Pharmaceuticals1973-12-311998-08-13Canada flag
Calpan Tab 250mgTablet250 mg / tabOralIcn Pharmaceuticals1973-12-311998-08-13Canada flag
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
24 Multivitamins + MineralsCalcium pantothenate (25 mg) + Ascorbic acid (150 mg) + Beta carotene (10000 unit) + Biotin (25 mcg) + Calcium (130 mg) + Cholecalciferol (400 unit) + Choline bitartrate (25 mg) + Chromium (20 mcg) + Copper (1 mg) + Cyanocobalamin (25 mcg) + Ferrous fumarate (15 mg) + Folic acid (.8 mg) + Inositol (25 mg) + Magnesium (65 mg) + Manganese (2 mg) + Molybdenum (20 mcg) + Niacin (25 mg) + Potassium (15 mg) + Potassium Iodide (.1 mg) + Pyridoxine hydrochloride (25 mg) + Racemethionine (25 mg) + Riboflavin (25 mg) + Selenium (20 mcg) + Thiamine hydrochloride (25 mg) + Vanadium (20 mcg) + Vitamin A palmitate (5000 unit) + Vitamin E (50 unit) + Zinc (10 mg)TabletOralStanley Pharmaceuticals, A Division Of Vita Health Products Inc.1997-04-302002-07-31Canada flag
50 PlusCalcium pantothenate (20 mg) + Ascorbic acid (200 mg) + Biotin (20 mcg) + Choline bitartrate (20 mg) + Cyanocobalamin (20 mcg) + Folic acid (.2 mg) + Inositol (20 mg) + Niacin (20 mg) + Pyridoxine hydrochloride (20 mg) + Racemethionine (20 mg) + Riboflavin (20 mg) + Thiamine hydrochloride (20 mg) + Vitamin A palmitate (10000 unit) + Vitamin D (400 unit) + Vitamin E (20 unit)TabletOralQuest Vitamins A Div Of Purity Life Health Products1998-08-042001-07-06Canada flag
50 Plus Multiple Vitamins & MineralsPantothenic acid (10 mg) + Ascorbic acid (90 mg) + Biotin (45 mcg) + Calcium (200 mg) + Cholecalciferol (400 unit) + Chromium (10 mcg) + Copper (2 mg) + Cyanocobalamin (25 mcg) + Folic acid (0.4 mg) + Magnesium (100 mg) + Manganese (5 mg) + Molybdenum (25 mcg) + Nicotinamide (40 mg) + Potassium Iodide (0.15 mg) + Pyridoxine hydrochloride (3 mg) + Riboflavin (3.2 mg) + Selenium (25 mcg) + Thiamine mononitrate (2.25 mg) + Vanadium (10 mcg) + Vitamin A palmitate (6000 unit) + Zinc (15 mg)TabletOralGfr Pharma Ltd.2002-10-202004-06-15Canada flag
Adeks TabletsCalcium pantothenate (10 mg) + Ascorbic acid (60 mg) + Beta carotene (3 mg) + Biotin (50 mcg) + Cholecalciferol (400 unit) + Cyanocobalamin (12 mcg) + Folic acid (0.2 mg) + Niacin (10 mg) + Phylloquinone (0.15 mg) + Pyridoxine (1.5 mg) + Riboflavin (1.3 mg) + Thiamine (1.2 mg) + Vitamin A palmitate (4000 unit) + Vitamin E (150 unit) + Zinc gluconate (7.5 mg)TabletOralAxcan Pharma1998-01-202011-04-20Canada flag
Adrenergy TabletsPantothenic acid (60 mg) + Ascorbic acid (150 mg) + Manganese (1 mg) + Nicotinamide (80 mg) + Zinc gluconate (5 mg)TabletOralMorter HealthsystemNot applicableNot applicableCanada flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
AbaviteCalcium pantothenate (5 mg/1) + Ascorbic acid (60 mg/1) + Cholecalciferol (0.025 mg/1) + DL-alpha tocopheryl acetate (13.5 mg/1) + Ferrous sulfate (30 mg/1) + Folic acid (1 mg/1) + Magnesium oxide (25 mg/1) + Mecobalamin (0.5 mg/1) + Niacin (15 mg/1) + Potassium Iodide (0.25 mg/1) + Riboflavin (1.8 mg/1) + Thiamine mononitrate (1.6 mg/1) + Vitamin A palmitate (0.33 mg/1) + Zinc oxide (15 mg/1)TabletOralABACOS HEALTH2021-03-31Not applicableUS flag
BacminCalcium pantothenate (25 mg/1) + Ascorbic acid (500 mg/1) + Biotin (150 ug/1) + Chromium Cr-51 chloride (0.1 mg/1) + Cupric oxide (3 mg/1) + Cyanocobalamin (50 ug/1) + Ferrous fumarate (27 mg/1) + Flavone (50 mg/1) + Folic acid (1 mg/1) + Magnesium oxide (50 mg/1) + Manganese gluconate (5 mg/1) + Nicotinamide (100 mg/1) + Pyridoxine hydrochloride (25 mg/1) + Riboflavin (20 mg/1) + Selenomethionine (50 ug/1) + Thiamine mononitrate (20 mg/1) + Vitamin A acetate (2000 [iU]/1) + Zinc oxide (22.5 mg/1) + alpha-Tocopherol acetate (30 [iU]/1)Tablet, coatedOralMarnel Pharmaceuticals, Llc2000-04-01Not applicableUS flag
Cavan Heme OBCalcium pantothenate (10 mg/1) + Biotin (30 ug/1) + Cholecalciferol (400 [iU]/1) + Cupric sulfate pentahydrate (0.8 mg/1) + Cyanocobalamin (12 ug/1) + Folic acid (1 mg/1) + Iron (28 mg/1) + Niacin (17 mg/1) + Potassium Iodide (175 ug/1) + Pyridoxine hydrochloride (50 mg/1) + Riboflavin (1.6 mg/1) + Sodium selenate (65 ug/1) + Thiamine mononitrate (1.5 mg/1) + Zinc oxide (15 mg/1) + alpha-Tocopherol succinate (10 [iU]/1)TabletOralSeton Pharmaceuticals2010-08-032012-06-10US flag
CentratexCalcium pantothenate (10 mg/1) + Cupric sulfate (0.8 mg/1) + Cyanocobalamin (15 ug/1) + Folic acid (1 mg/1) + Iron (106 mg/1) + Magnesium sulfate (6.9 mg/1) + Manganese sulfate (1.3 mg/1) + Nicotinamide (30 mg/1) + Pyridoxine hydrochloride (5 mg/1) + Riboflavin (6 mg/1) + Sodium ascorbate (200 mg/1) + Thiamine mononitrate (10 mg/1) + Zinc sulfate, unspecified form (18.2 mg/1)CapsuleOralCenturion Labs, LLC2009-06-14Not applicableUS flag
Concept DHACalcium pantothenate (5 mg/1) + Ascorbic acid (25 mg/1) + Biotin (300 ug/1) + Cupric sulfate pentahydrate (2 mg/1) + Cyanocobalamin (12.5 ug/1) + Ferrous fumarate (17.5 mg/1) + Folic acid (1 mg/1) + Iron (17.5 mg/1) + Magnesium sulfate (5 mg/1) + Niacin (1.8 mg/1) + Omega-3-acid ethyl esters (200 mg/1) + Pyridoxine hydrochloride (25 mg/1) + Riboflavin (3 mg/1) + Thiamine mononitrate (2 mg/1) + Zinc sulfate, unspecified form (10 mg/1)Capsule, liquid filledOralU.S. Pharmaceutical Corporation2009-06-24Not applicableUS flag

Categories

ATC Codes
D03AX04 — Calcium pantothenateA11HA31 — Calcium pantothenate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as secondary alcohols. These 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
show 1 more
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic 1,3-dipolar compound / Organic nitrogen compound
show 7 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
pantothenic acid (CHEBI:46905) / Water-soluble vitamins (C00864)
Affected organisms
  • Humans and other mammals

Chemical Identifiers

UNII
19F5HK2737
CAS number
79-83-4
InChI Key
GHOKWGTUZJEAQD-ZETCQYMHSA-N
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
IUPAC Name
3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
SMILES
CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O

References

Synthesis Reference

John F. Verbeeck, "Process for the production of the calcium salt of pantothenic acid." U.S. Patent US3935256, issued February, 1971.

US3935256
General References
  1. Trumbo, P. R. (2005). Pantothenic Acid. In Modern Nutrition in Health and Disease (10th ed., pp. 462–467). Lippincott Williams & Wilkins. [ISBN:0-7817-4133-5]
Human Metabolome Database
HMDB0000210
KEGG Drug
D07413
KEGG Compound
C00864
PubChem Compound
988
PubChem Substance
46505022
ChemSpider
6361
BindingDB
50240040
RxNav
7891
ChEBI
46905
ChEMBL
CHEMBL1594
ZINC
ZINC000005356910
PDBe Ligand
PAU
Wikipedia
Pantothenic_acid
PDB Entries
1sq5 / 2f9w / 2zs9 / 2zse / 3af0 / 3af3 / 3avo / 3bex / 3bf1 / 3uy4
show 4 more
MSDS
Download (47.9 KB)

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
4CompletedTreatmentDiabetic Peripheral Neuropathic Pain (DPN)1
4CompletedTreatmentHyperemesis Gravidarum / Morning Sickness / Nausea / Pregnancy / Vomiting1
4CompletedTreatmentPregnancy1
4TerminatedTreatmentMyocardial Stunning1
4Unknown StatusTreatmentHyperuricemia1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
TabletOral1 g
TabletOral300 mg
Tablet, sugar coatedOral
SyrupOral
Tablet, delayed releaseOral
TabletOral40.000 mg
TabletOral250 mg / tab
CapsuleOral250 mg
Tablet, extended releaseOral1 g / tab
Tablet, film coated
Capsule, coatedOral
Tablet
Capsule
CapsuleCutaneous; Oral
TabletOral0.071 g/100g
Solution / dropsOral
GelOral
Tablet, extended releaseOral
Tablet, coatedOral150 mcg
Kit; tablet; tablet, film coatedOral
Tablet, effervescentOral
LiquidIntravenous
ElixirOral
Tablet, chewableOral
CapsuleOral
Capsule, liquid filledOral
Tablet, orally disintegratingOral
Gum, chewingOral
TabletOral0.057 g/100g
SolutionOral
CapsuleOral100 mg
CapsuleOral250 mg / cap
TabletOral500 mg / tab
CapsuleOral500 mg
TabletOral500 mg
CapsuleOral100 mg / cap
TabletOral100 mg
TabletOral200 mg / tab
TabletOral250 mg
Tablet, extended releaseOral500 mg / tab
TabletOral100 mg / tab
Capsule, liquid filled; kit; tablet, coatedOral
LiquidOral
Injection, solutionIntravenous
Injection, powder, for solutionIntravenous
Injection, powder, lyophilized, for solutionIntravenous
Powder, for solutionIntravenous
Injection, powder, for solutionIntravenous100 mg
SolutionIntravenous
Capsule, extended releaseOral
Powder, for solutionOral
Injection, powder, lyophilized, for solutionIntramuscular; Intravenous
Tablet, film coatedOral
Capsule, gelatin coatedOral
CapsuleOral300 mg / cap
Tablet, coatedOral
TabletOral50 mg / tab
TabletOral
KitOral
PowderOral
GranuleOral
Syrup
TabletOral200 mg
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)195ºC (D-Calcium Pantothenate salt)MSDS
water solubilitySolubleMSDS
Predicted Properties
PropertyValueSource
Water Solubility60.5 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.4Chemaxon
logS-0.56ALOGPS
pKa (Strongest Acidic)4.35Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area106.86 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity51.51 m3·mol-1Chemaxon
Polarizability21.99 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6189
Blood Brain Barrier+0.6889
Caco-2 permeable-0.7055
P-glycoprotein substrateSubstrate0.5464
P-glycoprotein inhibitor INon-inhibitor0.836
P-glycoprotein inhibitor IINon-inhibitor0.9184
Renal organic cation transporterNon-inhibitor0.95
CYP450 2C9 substrateNon-substrate0.8235
CYP450 2D6 substrateNon-substrate0.8051
CYP450 3A4 substrateNon-substrate0.5411
CYP450 1A2 substrateNon-inhibitor0.9133
CYP450 2C9 inhibitorNon-inhibitor0.9137
CYP450 2D6 inhibitorNon-inhibitor0.9417
CYP450 2C19 inhibitorNon-inhibitor0.8929
CYP450 3A4 inhibitorNon-inhibitor0.9587
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9305
Ames testNon AMES toxic0.9278
CarcinogenicityNon-carcinogens0.9062
BiodegradationReady biodegradable0.662
Rat acute toxicity1.7394 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9968
hERG inhibition (predictor II)Non-inhibitor0.944
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0zfu-1950000000-e17ccf50735fd5171fc4
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0f6t-3921000000-6a2222a87b5ffd328cee
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-8910000000-e9fba0c36e325b52e91f
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-0920000000-9785638e8fe83ade2497
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0zfr-0920000000-5f3d78d9671cf3e9e436
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-0910000000-1ad24073d09589d69733
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0090000000-4077cb3290a3d501c967
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000j-9520000000-21cefac627d830ed5bbf
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-000j-9400000000-d7cac2e845877b5d4c45
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-9000000000-a56de6ea4cc94ead9287
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-9000000000-958b1047fc59d5fa55ab
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-000i-9100000000-5cf3012f98b80b72b87c
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00ks-9330000000-5220625c440a0e4d0e1a
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00ks-9330000000-da413d79b085b05c74fa
MS/MS Spectrum - , negativeLC-MS/MSsplash10-000j-9410000000-e4934ca5cda48554f8bc
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-0090000000-d74155da6ca6fff432c5
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9560000000-663aa7cea0b521907df1
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-006x-9200000000-475c18425c9352988ee1
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-01bc-9000000000-afcfa162e86332d3cfa2
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-014i-9000000000-421f28522574e5fa8eae
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-0f6x-9470000000-cfd10935dbbb59770f3f
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0090000000-460a4bec2421708c0e18
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-2190000000-6eec23d0d7031fc1e28b
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00dl-9460000000-a6391c9eace085a7cd68
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-006x-9450000000-f677ff82e7d7f3f58ba1
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0006-9530000000-306c232e4d3a79ff2081
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-3490000000-deb93d7dc493ac451948
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-9230000000-f23feedc81b61338e0a0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00du-9100000000-3a2cef11f88824728859
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0076-9200000000-2f664eac96d56a06cbf2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-a46cb93ce94521135a6c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g3-9000000000-d3807f68ad9c920a3193
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.3702079
predicted
DarkChem Lite v0.1.0
[M-H]-151.1639079
predicted
DarkChem Lite v0.1.0
[M-H]-145.3581079
predicted
DarkChem Lite v0.1.0
[M-H]-147.53111
predicted
DeepCCS 1.0 (2019)
[M+H]+147.0393079
predicted
DarkChem Lite v0.1.0
[M+H]+151.1284079
predicted
DarkChem Lite v0.1.0
[M+H]+146.0168079
predicted
DarkChem Lite v0.1.0
[M+H]+149.88911
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.8065079
predicted
DarkChem Lite v0.1.0
[M+Na]+150.7474079
predicted
DarkChem Lite v0.1.0
[M+Na]+151.8865079
predicted
DarkChem Lite v0.1.0
[M+Na]+155.98239
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pantothenate kinase activity
Specific Function
Not Available
Gene Name
coaA
Uniprot ID
P0A6I3
Uniprot Name
Pantothenate kinase
Molecular Weight
36359.435 Da
References
  1. Kuo YM, Hayflick SJ, Gitschier J: Deprivation of pantothenic acid elicits a movement disorder and azoospermia in a mouse model of pantothenate kinase-associated neurodegeneration. J Inherit Metab Dis. 2007 Jun;30(3):310-7. doi: 10.1007/s10545-007-0560-8. Epub 2007 Apr 12. [Article]

Drug created at June 13, 2005 13:24 / Updated at February 20, 2024 23:55