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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-12 20:34:59 UTC
Update Date2021-09-14 15:46:28 UTC
HMDB IDHMDB0003426
Secondary Accession Numbers
  • HMDB03426
Metabolite Identification
Common NamePantetheine
DescriptionPantetheine, also known as LBF, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. The dimer of this compound, pantethine is more commonly known, and is considered to be the most potent form of vitamin B5. Pantetheine is an extremely weak basic (essentially neutral) compound (based on its pKa). Pantetheine is an intermediate in the production of coenzyme A by the body. Pantetheine exists in all living organisms, ranging from bacteria to humans. Within humans, pantetheine participates in a number of enzymatic reactions. In particular, pantetheine can be converted into pantothenic acid and cysteamine through the action of the enzyme pantetheinase. In addition, pantetheine can be converted into pantetheine 4'-phosphate through its interaction with the enzyme pantothenate kinase 1. In humans, pantetheine is involved in pantothenate and coa biosynthesis. Pantetheine is the cysteamine amide analog of pantothenic acid (vitamin B5).
Structure
Data?1582752276
Synonyms
ValueSource
(R)-PantetheineHMDB
D-PantetheineHMDB
Lactobacillus bulgaricus factorHMDB
LBFHMDB
PantotheineHMDB
Chemical FormulaC11H22N2O4S
Average Molecular Weight278.368
Monoisotopic Molecular Weight278.130027892
IUPAC Name2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide
Traditional Namepantetheine
CAS Registry Number496-65-1
SMILES
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
InChI Identifier
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
InChI KeyZNXZGRMVNNHPCA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Fatty acyl
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Alkylthiol
  • Primary alcohol
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Source

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Not Available158.455http://allccs.zhulab.cn/database/detail?ID=AllCCS00000059
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP-0.1ALOGPS
logP-1.5ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area98.66 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity70.7 m³·mol⁻¹ChemAxon
Polarizability29.33 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]+162.67131661259
DarkChem[M-H]-158.71231661259
DeepCCS[M+H]+162.04330932474
DeepCCS[M-H]-159.68530932474
DeepCCS[M-2H]-193.38930932474
DeepCCS[M+Na]+168.45130932474
AllCCS[M+H]+162.332859911
AllCCS[M+H-H2O]+159.532859911
AllCCS[M+NH4]+164.932859911
AllCCS[M+Na]+165.732859911
AllCCS[M-H]-164.032859911
AllCCS[M+Na-2H]-165.132859911
AllCCS[M+HCOO]-166.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PantetheineCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS3660.1Standard polar33892256
PantetheineCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS2260.1Standard non polar33892256
PantetheineCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS2523.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pantetheine,1TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS2527.7Semi standard non polar33892256
Pantetheine,1TMS,isomer #2CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS2470.6Semi standard non polar33892256
Pantetheine,1TMS,isomer #3CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C2579.2Semi standard non polar33892256
Pantetheine,1TMS,isomer #4CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C2460.5Semi standard non polar33892256
Pantetheine,1TMS,isomer #5CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C2473.3Semi standard non polar33892256
Pantetheine,2TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS2515.4Semi standard non polar33892256
Pantetheine,2TMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2440.5Semi standard non polar33892256
Pantetheine,2TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C2621.4Semi standard non polar33892256
Pantetheine,2TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C2495.9Semi standard non polar33892256
Pantetheine,2TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C2494.8Semi standard non polar33892256
Pantetheine,2TMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C2542.5Semi standard non polar33892256
Pantetheine,2TMS,isomer #6CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C2472.0Semi standard non polar33892256
Pantetheine,2TMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C2432.6Semi standard non polar33892256
Pantetheine,2TMS,isomer #8CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2561.4Semi standard non polar33892256
Pantetheine,2TMS,isomer #9CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2615.1Semi standard non polar33892256
Pantetheine,3TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C2574.1Semi standard non polar33892256
Pantetheine,3TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C2503.0Standard non polar33892256
Pantetheine,3TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C2820.4Standard polar33892256
Pantetheine,3TMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2553.5Semi standard non polar33892256
Pantetheine,3TMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2626.8Standard non polar33892256
Pantetheine,3TMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3189.5Standard polar33892256
Pantetheine,3TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C2494.5Semi standard non polar33892256
Pantetheine,3TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C2393.1Standard non polar33892256
Pantetheine,3TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C2791.6Standard polar33892256
Pantetheine,3TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C2457.5Semi standard non polar33892256
Pantetheine,3TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C2446.2Standard non polar33892256
Pantetheine,3TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C2774.8Standard polar33892256
Pantetheine,3TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2574.4Semi standard non polar33892256
Pantetheine,3TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2576.8Standard non polar33892256
Pantetheine,3TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C3033.7Standard polar33892256
Pantetheine,3TMS,isomer #5CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2617.8Semi standard non polar33892256
Pantetheine,3TMS,isomer #5CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2610.2Standard non polar33892256
Pantetheine,3TMS,isomer #5CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C3046.7Standard polar33892256
Pantetheine,3TMS,isomer #6CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2453.1Semi standard non polar33892256
Pantetheine,3TMS,isomer #6CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2526.0Standard non polar33892256
Pantetheine,3TMS,isomer #6CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2874.7Standard polar33892256
Pantetheine,3TMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2538.5Semi standard non polar33892256
Pantetheine,3TMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2529.7Standard non polar33892256
Pantetheine,3TMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C3014.3Standard polar33892256
Pantetheine,3TMS,isomer #8CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2538.9Semi standard non polar33892256
Pantetheine,3TMS,isomer #8CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2550.3Standard non polar33892256
Pantetheine,3TMS,isomer #8CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C3018.7Standard polar33892256
Pantetheine,3TMS,isomer #9CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2428.4Semi standard non polar33892256
Pantetheine,3TMS,isomer #9CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2461.8Standard non polar33892256
Pantetheine,3TMS,isomer #9CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2863.6Standard polar33892256
Pantetheine,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2535.8Semi standard non polar33892256
Pantetheine,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2558.4Standard non polar33892256
Pantetheine,4TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C2597.9Standard polar33892256
Pantetheine,4TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2558.0Semi standard non polar33892256
Pantetheine,4TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2572.6Standard non polar33892256
Pantetheine,4TMS,isomer #2CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C2605.2Standard polar33892256
Pantetheine,4TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2447.1Semi standard non polar33892256
Pantetheine,4TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2546.2Standard non polar33892256
Pantetheine,4TMS,isomer #3CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C2700.7Standard polar33892256
Pantetheine,4TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2568.0Semi standard non polar33892256
Pantetheine,4TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2651.9Standard non polar33892256
Pantetheine,4TMS,isomer #4CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2866.5Standard polar33892256
Pantetheine,4TMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2539.7Semi standard non polar33892256
Pantetheine,4TMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2611.0Standard non polar33892256
Pantetheine,4TMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2845.5Standard polar33892256
Pantetheine,5TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2579.7Semi standard non polar33892256
Pantetheine,5TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2646.5Standard non polar33892256
Pantetheine,5TMS,isomer #1CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2474.9Standard polar33892256
Pantetheine,1TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)NCCS2789.4Semi standard non polar33892256
Pantetheine,1TBDMS,isomer #2CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS2737.0Semi standard non polar33892256
Pantetheine,1TBDMS,isomer #3CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C2818.2Semi standard non polar33892256
Pantetheine,1TBDMS,isomer #4CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C2715.9Semi standard non polar33892256
Pantetheine,1TBDMS,isomer #5CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C2736.2Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS2996.8Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2931.8Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C3111.6Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C2988.3Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C3007.6Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C3029.6Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #6CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C2952.6Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C2925.7Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #8CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3064.4Semi standard non polar33892256
Pantetheine,2TBDMS,isomer #9CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3137.9Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C3264.6Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C3098.7Standard non polar33892256
Pantetheine,3TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C3041.4Standard polar33892256
Pantetheine,3TBDMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3288.0Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3173.9Standard non polar33892256
Pantetheine,3TBDMS,isomer #10CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3313.3Standard polar33892256
Pantetheine,3TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C3174.7Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C3007.9Standard non polar33892256
Pantetheine,3TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C3056.6Standard polar33892256
Pantetheine,3TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C3150.4Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C3026.9Standard non polar33892256
Pantetheine,3TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C3038.6Standard polar33892256
Pantetheine,3TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3294.5Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3161.5Standard non polar33892256
Pantetheine,3TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3202.6Standard polar33892256
Pantetheine,3TBDMS,isomer #5CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3379.1Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #5CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3170.7Standard non polar33892256
Pantetheine,3TBDMS,isomer #5CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3216.9Standard polar33892256
Pantetheine,3TBDMS,isomer #6CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3179.9Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #6CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3086.5Standard non polar33892256
Pantetheine,3TBDMS,isomer #6CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3131.3Standard polar33892256
Pantetheine,3TBDMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3241.1Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3128.4Standard non polar33892256
Pantetheine,3TBDMS,isomer #7CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3183.6Standard polar33892256
Pantetheine,3TBDMS,isomer #8CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3292.7Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #8CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3129.3Standard non polar33892256
Pantetheine,3TBDMS,isomer #8CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3189.4Standard polar33892256
Pantetheine,3TBDMS,isomer #9CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3153.1Semi standard non polar33892256
Pantetheine,3TBDMS,isomer #9CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3053.5Standard non polar33892256
Pantetheine,3TBDMS,isomer #9CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3115.0Standard polar33892256
Pantetheine,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3455.2Semi standard non polar33892256
Pantetheine,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3289.8Standard non polar33892256
Pantetheine,4TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2980.4Standard polar33892256
Pantetheine,4TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3507.1Semi standard non polar33892256
Pantetheine,4TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3276.2Standard non polar33892256
Pantetheine,4TBDMS,isomer #2CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2992.3Standard polar33892256
Pantetheine,4TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3364.4Semi standard non polar33892256
Pantetheine,4TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3289.8Standard non polar33892256
Pantetheine,4TBDMS,isomer #3CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3075.4Standard polar33892256
Pantetheine,4TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3509.5Semi standard non polar33892256
Pantetheine,4TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3343.3Standard non polar33892256
Pantetheine,4TBDMS,isomer #4CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3165.7Standard polar33892256
Pantetheine,4TBDMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3483.7Semi standard non polar33892256
Pantetheine,4TBDMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3319.1Standard non polar33892256
Pantetheine,4TBDMS,isomer #5CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3143.1Standard polar33892256
Pantetheine,5TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3699.5Semi standard non polar33892256
Pantetheine,5TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3475.0Standard non polar33892256
Pantetheine,5TBDMS,isomer #1CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2997.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pantetheine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0irr-9850000000-e4fcca3c68a52e72a3da2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantetheine GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9522200000-170f850fbccf97bf4dfb2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pantetheine 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 - Pantetheine 10V, Positive-QTOFsplash10-01t9-5690000000-a5cb9d4433d26f7a2ac02015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 20V, Positive-QTOFsplash10-01t9-9410000000-895050a718b98df8818e2015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 40V, Positive-QTOFsplash10-0hbc-9200000000-c3a563dd190af4f152522015-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 10V, Negative-QTOFsplash10-004i-2390000000-5ca6485cda20e56cabaf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 20V, Negative-QTOFsplash10-03ka-6950000000-b90e9c6f3732fa15365a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 40V, Negative-QTOFsplash10-00fr-9300000000-12baf4bf4d07fb8992b42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 10V, Negative-QTOFsplash10-004i-0190000000-74102e0d21631b5f176c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 20V, Negative-QTOFsplash10-0002-2900000000-8b6fdd5f7342396d976f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 40V, Negative-QTOFsplash10-00kg-8910000000-5a7f4294d5361d3252db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 10V, Positive-QTOFsplash10-004i-0290000000-e6596ba35ea7b2d6a1bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 20V, Positive-QTOFsplash10-004j-6930000000-cd8c5ecad3eccc49fbb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pantetheine 40V, Positive-QTOFsplash10-004i-9400000000-9b89efff76cf7f21adb42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023172
KNApSAcK IDNot Available
Chemspider ID466
KEGG Compound IDC00831
BioCyc IDNot Available
BiGG ID36144
Wikipedia LinkPantetheine
METLIN ID6928
PubChem Compound479
PDB IDNot Available
ChEBI ID16753
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMandel, Alexander L.; La Clair, James J.; Burkart, Michael D. Modular Synthesis of Pantetheine and Phosphopantetheine. Organic Letters (2004), 6(26), 4801-4803.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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 + Pantetheine → ADP + Pantetheine 4'-phosphatedetails
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 + Pantetheine → ADP + Pantetheine 4'-phosphatedetails
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 + Pantetheine → ADP + Pantetheine 4'-phosphatedetails
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 + Pantetheine → ADP + Pantetheine 4'-phosphatedetails
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