Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:48:59 UTC
HMDB IDHMDB0000210
Secondary Accession Numbers
  • HMDB00210
  • HMDB0062717
  • HMDB62717
Metabolite Identification
Common NamePantothenic acid
DescriptionPantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly. Pantothenic acid is classified as a member of the secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Pantothenic acid is considered to be soluble (in water) and acidic.
Structure
Data?1582752116
Synonyms
ValueSource
(+)-Pantothenic acidChEBI
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanineChEBI
Chick antidermatitis factorChEBI
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanineChEBI
D-(+)-Pantothenic acidChEBI
D-Pantothenic acidChEBI
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanineChEBI
PANTOTHENOIC ACIDChEBI
Vitamin b5ChEBI
(R)-PantothenateKegg
Pantothen pharmaselectKegg
(+)-PantothenateGenerator
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-b-alanineGenerator
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanineGenerator
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanineGenerator
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanineGenerator
D-(+)-PantothenateGenerator
D-PantothenateGenerator
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-b-alanineGenerator
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanineGenerator
PANTOTHENOateGenerator
(R)-Pantothenic acidGenerator
PantothenateGenerator
b5, VitaminHMDB
Pantothenate, zincHMDB
b 5, VitaminHMDB
Calcium pantothenateHMDB
Pantothenate, calciumHMDB
Vitamin b 5HMDB
DexolHMDB
Zinc pantothenateHMDB
Pantothenic acidChEBI
Chemical FormulaC9H17NO5
Average Molecular Weight219.235
Monoisotopic Molecular Weight219.110672659
IUPAC Name3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid
Traditional Name(+)-pantothenic acid
CAS Registry Number79-83-4
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 KeyGHOKWGTUZJEAQD-ZETCQYMHSA-N
Chemical 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).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Polyol
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Carbonyl group
  • Primary alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Astarita_neg143.330932474
[M+H]+Astarita_pos145.330932474
[M+H]+MetCCS_test_pos148.12630932474
[M-H]-Not Available147.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00001836
[M+H]+Not Available150.167http://allccs.zhulab.cn/database/detail?ID=AllCCS00001836
Predicted Molecular Properties
PropertyValueSource
Water Solubility60.5 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.51 m³·mol⁻¹ChemAxon
Polarizability21.99 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
DarkChem[M+H]+152.12231661259
DarkChem[M-H]-147.42431661259
AllCCS[M+H]+149.65932859911
AllCCS[M-H]-149.17632859911
DeepCCS[M+H]+149.88930932474
DeepCCS[M-H]-147.53130932474
DeepCCS[M-2H]-180.74230932474
DeepCCS[M+Na]+155.98230932474
AllCCS[M+H]+149.732859911
AllCCS[M+H-H2O]+146.332859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.732859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-150.332859911
AllCCS[M+HCOO]-151.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pantothenic acidCC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O3233.2Standard polar33892256
Pantothenic acidCC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O1681.6Standard non polar33892256
Pantothenic acidCC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O1938.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pantothenic acid,1TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O1910.3Semi standard non polar33892256
Pantothenic acid,1TMS,isomer #2CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O1880.7Semi standard non polar33892256
Pantothenic acid,1TMS,isomer #3CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C1919.7Semi standard non polar33892256
Pantothenic acid,1TMS,isomer #4CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C1902.5Semi standard non polar33892256
Pantothenic acid,2TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O1944.7Semi standard non polar33892256
Pantothenic acid,2TMS,isomer #2CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C1962.8Semi standard non polar33892256
Pantothenic acid,2TMS,isomer #3CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C1969.1Semi standard non polar33892256
Pantothenic acid,2TMS,isomer #4CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C1952.0Semi standard non polar33892256
Pantothenic acid,2TMS,isomer #5CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C1933.3Semi standard non polar33892256
Pantothenic acid,2TMS,isomer #6CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1942.4Semi standard non polar33892256
Pantothenic acid,3TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C1977.5Semi standard non polar33892256
Pantothenic acid,3TMS,isomer #2CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C1977.9Semi standard non polar33892256
Pantothenic acid,3TMS,isomer #3CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1997.8Semi standard non polar33892256
Pantothenic acid,3TMS,isomer #4CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1952.3Semi standard non polar33892256
Pantothenic acid,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1989.4Semi standard non polar33892256
Pantothenic acid,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2033.3Standard non polar33892256
Pantothenic acid,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C1904.9Standard polar33892256
Pantothenic acid,1TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O2159.0Semi standard non polar33892256
Pantothenic acid,1TBDMS,isomer #2CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O2138.0Semi standard non polar33892256
Pantothenic acid,1TBDMS,isomer #3CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2168.3Semi standard non polar33892256
Pantothenic acid,1TBDMS,isomer #4CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2148.2Semi standard non polar33892256
Pantothenic acid,2TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O2389.1Semi standard non polar33892256
Pantothenic acid,2TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2440.6Semi standard non polar33892256
Pantothenic acid,2TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2444.7Semi standard non polar33892256
Pantothenic acid,2TBDMS,isomer #4CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2417.5Semi standard non polar33892256
Pantothenic acid,2TBDMS,isomer #5CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2424.7Semi standard non polar33892256
Pantothenic acid,2TBDMS,isomer #6CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2422.0Semi standard non polar33892256
Pantothenic acid,3TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2639.0Semi standard non polar33892256
Pantothenic acid,3TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2668.3Semi standard non polar33892256
Pantothenic acid,3TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2674.7Semi standard non polar33892256
Pantothenic acid,3TBDMS,isomer #4CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2649.6Semi standard non polar33892256
Pantothenic acid,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2871.2Semi standard non polar33892256
Pantothenic acid,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2740.6Standard non polar33892256
Pantothenic acid,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2438.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pantothenic acid GC-MS (3 TMS)splash10-0zfu-1950000000-e17ccf50735fd5171fc42014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pantothenic acid GC-MS (4 TMS)splash10-0f6t-3921000000-6a2222a87b5ffd328cee2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pantothenic acid GC-EI-TOF (Non-derivatized)splash10-0udi-0920000000-9785638e8fe83ade24972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pantothenic acid GC-EI-TOF (Non-derivatized)splash10-0zfr-0920000000-5f3d78d9671cf3e9e4362017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pantothenic acid GC-EI-TOF (Non-derivatized)splash10-0udi-0910000000-1ad24073d09589d697332017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-8910000000-e9fba0c36e325b52e91f2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00fs-9665200000-38141a3794d53c37aba52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOFsplash10-014i-0090000000-4077cb3290a3d501c9672017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOFsplash10-000j-9520000000-21cefac627d830ed5bbf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOFsplash10-000j-9400000000-d7cac2e845877b5d4c452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOFsplash10-00di-9000000000-a56de6ea4cc94ead92872017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOFsplash10-00di-9000000000-958b1047fc59d5fa55ab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-IT , negative-QTOFsplash10-000i-9100000000-5cf3012f98b80b72b87c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , negative-QTOFsplash10-00ks-9330000000-5220625c440a0e4d0e1a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , negative-QTOFsplash10-00ks-9330000000-da413d79b085b05c74fa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid , negative-QTOFsplash10-000j-9410000000-e4934ca5cda48554f8bc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOFsplash10-00di-0090000000-d74155da6ca6fff432c52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOFsplash10-0006-9560000000-663aa7cea0b521907df12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOFsplash10-006x-9200000000-475c18425c9352988ee12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOFsplash10-01bc-9000000000-afcfa162e86332d3cfa22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOFsplash10-014i-9000000000-421f28522574e5fa8eae2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-IT , positive-QTOFsplash10-0f6x-9470000000-cfd10935dbbb59770f3f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOFsplash10-00di-0090000000-460a4bec2421708c0e182017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOFsplash10-00di-2190000000-6eec23d0d7031fc1e28b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOFsplash10-00dl-9460000000-a6391c9eace085a7cd682017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOFsplash10-006x-9450000000-f677ff82e7d7f3f58ba12017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenic acid 10V, Positive-QTOFsplash10-0fe0-9230000000-5d3b471f56b2c2e5535b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenic acid 20V, Positive-QTOFsplash10-00dr-9200000000-12b30ec690e561fbee152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenic acid 40V, Positive-QTOFsplash10-006x-9000000000-167b8eb76324b5c3850a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenic acid 10V, Negative-QTOFsplash10-014i-3790000000-e2e626db270df267d7db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenic acid 20V, Negative-QTOFsplash10-0fki-7910000000-01cff3f952409e9e95502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantothenic acid 40V, Negative-QTOFsplash10-00di-9200000000-a56f834482e2844f69242016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2018-05-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Mitochondria
Biospecimen Locations
  • Blood
  • Breast Milk
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Liver
  • Placenta
  • Prostate
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
BloodDetected and Quantified2.86 +/- 0.94 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified4.91 +/- 0.38 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
BloodDetected and Quantified3.6 (1.8-6.8) uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified1.3 (0.66-2.6) uMChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
details
BloodDetected and Quantified0.30-1.80 uMAdult (>18 years old)BothNormal details
Breast MilkDetected and Quantified14.7 +/- 7.3 uMAdult (>18 years old)Female
Normal
details
Cerebrospinal Fluid (CSF)Detected and Quantified4.13 (0.46-7.8) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
Cerebrospinal Fluid (CSF)Detected and Quantified1.0 +/- 0.068 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified2.37 (0.46-7.8) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not AvailableNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedNormal details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal
details
FecesDetected but not QuantifiedNot QuantifiedInfant (0-1 year old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Male
Normal
details
SalivaDetected and Quantified0.433 +/- 0.189 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified6.313 +/- 4.243 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified1.0 +/- 0.63 umol/mmol creatinineChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified2.7 +/- 0.9 umol/mmol creatinineAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified1.2 +/- 0.4 umol/mmol creatinineAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified1.9 (0.6-4.4) umol/mmol creatinineAdult (>18 years old)Both
Normal
details
UrineDetected and Quantified0.773 +/- 0.367 umol/mmol creatinineChildren (1 - 13 years old)BothNormal details
UrineDetected and Quantified1.100 +/- 0.347 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified11.16 +/- 8.88 umol/mmol creatinineInfant (0-1 year old)BothNormal details
UrineDetected and Quantified20-50 umol/mmol creatinineNewborn (0-30 days old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma
details
Cerebrospinal Fluid (CSF)Detected and Quantified0.96 +/- 0.47 uMAdult (>18 years old)Not Specified
Alcoholism
details
Cerebrospinal Fluid (CSF)Detected and Quantified0.80 +/- 0.08 uMAdult (>18 years old)Not Specified
Alcoholism
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedobese details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Irritable bowel syndrome
details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedChildren (6 - 18 years old)Not SpecifiedUnclassified IBD details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal cancer details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Colorectal adenoma
details
UrineDetected and Quantified6.766 +/- 7.862 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBladder cancer details
Associated Disorders and Diseases
Disease References
Alcoholism
  1. Dastur DK, Santhadevi N, Quadros EV, Avari FC, Wadia NH, Desai MN, Bharucha EP: The B-vitamins in malnutrition with alcoholism. A model of intervitamin relationships. Br J Nutr. 1976 Sep;36(2):143-59. [PubMed:182198 ]
Irritable bowel syndrome
  1. Ponnusamy K, Choi JN, Kim J, Lee SY, Lee CH: Microbial community and metabolomic comparison of irritable bowel syndrome faeces. J Med Microbiol. 2011 Jun;60(Pt 6):817-27. doi: 10.1099/jmm.0.028126-0. Epub 2011 Feb 17. [PubMed:21330412 ]
Colorectal cancer
  1. Weir TL, Manter DK, Sheflin AM, Barnett BA, Heuberger AL, Ryan EP: Stool microbiome and metabolome differences between colorectal cancer patients and healthy adults. PLoS One. 2013 Aug 6;8(8):e70803. doi: 10.1371/journal.pone.0070803. Print 2013. [PubMed:23940645 ]
  2. Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
  3. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
  4. Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]
  5. Wang X, Wang J, Rao B, Deng L: Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals. Exp Ther Med. 2017 Jun;13(6):2848-2854. doi: 10.3892/etm.2017.4367. Epub 2017 Apr 20. [PubMed:28587349 ]
Obesity
  1. Haro C, Montes-Borrego M, Rangel-Zuniga OA, Alcala-Diaz JF, Gomez-Delgado F, Perez-Martinez P, Delgado-Lista J, Quintana-Navarro GM, Tinahones FJ, Landa BB, Lopez-Miranda J, Camargo A, Perez-Jimenez F: Two Healthy Diets Modulate Gut Microbial Community Improving Insulin Sensitivity in a Human Obese Population. J Clin Endocrinol Metab. 2016 Jan;101(1):233-42. doi: 10.1210/jc.2015-3351. Epub 2015 Oct 27. [PubMed:26505825 ]
Crohn's disease
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
  1. Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030151
KNApSAcK IDC00001550
Chemspider ID6361
KEGG Compound IDC00864
BioCyc IDPANTOTHENATE
BiGG IDNot Available
Wikipedia LinkPantothenic_Acid
METLIN IDNot Available
PubChem Compound6613
PDB IDNot Available
ChEBI ID46905
Food Biomarker OntologyNot Available
VMH IDPNTO_R
MarkerDB IDMDB00013423
Good Scents IDNot Available
References
Synthesis ReferenceKataoka, Michihiko; Shimizu, Sakayu; Doi, Yukiko; Yamada, Hideaki. Stereospecific reduction of ethyl 2'-ketopantothenate to ethyl D-(+)-pantothenate with microbial cells as a catalyst. Applied and Environmental Microbiology (1990), 56(11), 3595-7.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
  3. Loftus EV Jr, Tremaine WJ, Nelson RA, Shoemaker JD, Sandborn WJ, Phillips SF, Hasan Y: Dexpanthenol enemas in ulcerative colitis: a pilot study. Mayo Clin Proc. 1997 Jul;72(7):616-20. [PubMed:9212762 ]
  4. Fry PC, Fox HM, Tao HG: Metabolic response to a pantothenic acid deficient diet in humans. J Nutr Sci Vitaminol (Tokyo). 1976;22(4):339-46. [PubMed:1011047 ]
  5. Roth-Maier DA, Wauer A, Stangl GI, Kirchgessner M: Precaecal digestibility of niacin and pantothenic acid from different foods. Int J Vitam Nutr Res. 2000 Jan;70(1):8-13. [PubMed:10683755 ]
  6. Preibisz J, Chlewicka I: [Digitalis treatment in acute myocardial infarct. Determination of serum drug levels]. Pol Arch Med Wewn. 1977 Dec;58(6):585-91. [PubMed:600836 ]
  7. Guilarte TR: A radiometric microbiological assay for pantothenic acid in biological fluids. Anal Biochem. 1989 Apr;178(1):63-6. [PubMed:2499220 ]
  8. Srinivasan V, Christensen N, Wyse BW, Hansen RG: Pantothenic acid nutritional status in the elderly--institutionalized and noninstitutionalized. Am J Clin Nutr. 1981 Sep;34(9):1736-42. [PubMed:7025609 ]
  9. Eissenstat BR, Wyse BW, Hansen RG: Pantothenic acid status of adolescents. Am J Clin Nutr. 1986 Dec;44(6):931-7. [PubMed:3788840 ]
  10. Dastur DK, Santhadevi N, Quadros EV, Avari FC, Wadia NH, Desai MN, Bharucha EP: The B-vitamins in malnutrition with alcoholism. A model of intervitamin relationships. Br J Nutr. 1976 Sep;36(2):143-59. [PubMed:182198 ]
  11. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

General function:
Involved in pantothenate kinase activity
Specific function:
Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
Gene Name:
PANK4
Uniprot ID:
Q9NVE7
Molecular weight:
85990.12
Reactions
Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenatedetails
General function:
Involved in pantothenate kinase activity
Specific function:
May be the master regulator of the CoA biosynthesis (By similarity).
Gene Name:
PANK2
Uniprot ID:
Q9BZ23
Molecular weight:
30753.12
Reactions
Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenatedetails
General function:
Involved in pantothenate kinase activity
Specific function:
Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
Gene Name:
PANK1
Uniprot ID:
Q8TE04
Molecular weight:
35578.965
Reactions
Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenatedetails
General function:
Involved in pantothenate kinase activity
Specific function:
Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
Gene Name:
PANK3
Uniprot ID:
Q9H999
Molecular weight:
41093.695
Reactions
Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenatedetails
General function:
Involved in hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
Specific function:
Amidohydrolase that hydrolyzes specifically one of the carboamide linkages in D-pantetheine thus recycling pantothenic acid (vitamin B5) and releasing cysteamine.
Gene Name:
VNN1
Uniprot ID:
O95497
Molecular weight:
57011.16
Reactions
Pantetheine + Water → Pantothenic acid + Cysteaminedetails
General function:
Not Available
Specific function:
Amidohydrolase that hydrolyzes specifically one of the carboamide linkages in D-pantetheine thus recycling pantothenic acid (vitamin B5) and releasing cysteamine. Involved in the thymus homing of bone marrow cells. May regulate beta-2 integrin-mediated cell adhesion, migration and motility of neutrophil.
Gene Name:
VNN2
Uniprot ID:
O95498
Molecular weight:
33256.93
Reactions
Pantetheine + Water → Pantothenic acid + Cysteaminedetails
General function:
Not Available
Specific function:
Amidohydrolase that hydrolyzes specifically one of the carboamide linkages in D-pantetheine thus recycling pantothenic acid (vitamin B5) and releasing cysteamine.
Gene Name:
VNN3
Uniprot ID:
Q9NY84
Molecular weight:
Not Available
Reactions
Pantetheine + Water → Pantothenic acid + Cysteaminedetails