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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 14:57:09 UTC
HMDB IDHMDB0001016
Secondary Accession Numbers
  • HMDB0062700
  • HMDB01016
  • HMDB62700
Metabolite Identification
Common NameD-4'-Phosphopantothenate
DescriptionD-4'-Phosphopantothenate, also known as phosphopantothenic acid, 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. D-4'-Phosphopantothenate is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, D-4'-phosphopantothenate participates in a number of enzymatic reactions. In particular, D-4'-phosphopantothenate can be biosynthesized from pantothenic acid through its interaction with the enzyme pantothenate kinase 1. In addition, cytidine triphosphate, D-4'-phosphopantothenate, and L-cysteine can be converted into cytidine monophosphate and 4'-phosphopantothenoylcysteine; which is catalyzed by the enzyme phosphopantothenate--cysteine ligase. In humans, D-4'-phosphopantothenate is involved in pantothenate and coa biosynthesis. An amidoalkyl phosphate that is the 4-phosphate derivative of (R)-pantothenic acid.
Structure
Data?1588960422
Synonyms
ValueSource
(R)-4'-PhosphopantothenateChEBI
(R)-N-(2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-beta-alanineChEBI
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanineChEBI
Phosphopantothenic acidChEBI
(R)-4'-Phosphopantothenic acidGenerator
(R)-N-(2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-b-alanineGenerator
(R)-N-(2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl)-β-alanineGenerator
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-b-alanineGenerator
N-[(2R)-2-Hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-β-alanineGenerator
PhosphopantothenateGenerator
D-4'-Phosphopantothenic acidGenerator
4'-PhosphopantothenateHMDB
Phosphopantothenic acid, calcium salt (2:1)HMDB
Phosphopantothenic acid, calcium salt, (R)-isomerHMDB
4'-Phospho-D-pantothenic acidHMDB
4'-Phosphopantothenic acidHMDB
4’-phospho-D-pantothenic acidHMDB
4’-phosphopantothenic acidHMDB
D-Pantothenic acid 4'-phosphateHMDB
D-Pantothenic acid 4’-phosphateHMDB
N-[(2R)-2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-beta-alanineHMDB
N-[(2R)-2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-β-alanineHMDB
(R)-4'-PhosphonatopantothenateHMDB
(R)-4’-phosphonatopantothenateHMDB
(R)-4’-phosphopantothenateHMDB
4’-phosphopantothenateHMDB
D-4’-phosphopantothenateHMDB
D-4’-phosphopantothenic acidHMDB
D-4'-PhosphopantothenateChEBI
Chemical FormulaC9H18NO8P
Average Molecular Weight299.2149
Monoisotopic Molecular Weight299.077003069
IUPAC Name3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanoic acid
Traditional Namephosphopantothenic acid
CAS Registry Number5875-50-3
SMILES
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O
InChI Identifier
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
InChI KeyXHFVGHPGDLDEQO-ZETCQYMHSA-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
  • Monoalkyl phosphate
  • Fatty amide
  • Monosaccharide
  • N-acyl-amine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Secondary alcohol
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.09 g/LALOGPS
logP-1.5ALOGPS
logP-1.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.79ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.39 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.38 m³·mol⁻¹ChemAxon
Polarizability26.26 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
DeepCCS[M+H]+163.1330932474
DeepCCS[M-H]-160.73430932474
DeepCCS[M-2H]-193.61830932474
DeepCCS[M+Na]+169.17530932474
AllCCS[M+H]+164.732859911
AllCCS[M+H-H2O]+161.932859911
AllCCS[M+NH4]+167.332859911
AllCCS[M+Na]+168.132859911
AllCCS[M-H]-162.432859911
AllCCS[M+Na-2H]-163.232859911
AllCCS[M+HCOO]-164.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
D-4'-PhosphopantothenateCC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O3310.7Standard polar33892256
D-4'-PhosphopantothenateCC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O1915.1Standard non polar33892256
D-4'-PhosphopantothenateCC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O2556.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D-4'-Phosphopantothenate,1TMS,isomer #1CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O2367.7Semi standard non polar33892256
D-4'-Phosphopantothenate,1TMS,isomer #2CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C2384.6Semi standard non polar33892256
D-4'-Phosphopantothenate,1TMS,isomer #3CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O2445.7Semi standard non polar33892256
D-4'-Phosphopantothenate,1TMS,isomer #4CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C2410.5Semi standard non polar33892256
D-4'-Phosphopantothenate,2TMS,isomer #1CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C2352.0Semi standard non polar33892256
D-4'-Phosphopantothenate,2TMS,isomer #2CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O2425.8Semi standard non polar33892256
D-4'-Phosphopantothenate,2TMS,isomer #3CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C2406.3Semi standard non polar33892256
D-4'-Phosphopantothenate,2TMS,isomer #4CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C2442.6Semi standard non polar33892256
D-4'-Phosphopantothenate,2TMS,isomer #5CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2390.1Semi standard non polar33892256
D-4'-Phosphopantothenate,2TMS,isomer #6CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O2475.4Semi standard non polar33892256
D-4'-Phosphopantothenate,2TMS,isomer #7CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C2452.9Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #1CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C2420.6Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #1CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C2330.3Standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #1CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C2892.6Standard polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #2CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2393.9Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #2CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2454.2Standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #2CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C3126.1Standard polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O2462.0Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O2321.1Standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O2735.5Standard polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #4CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C2440.1Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #4CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C2370.6Standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #4CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C2969.1Standard polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #5CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C2487.7Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #5CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C2371.7Standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #5CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C2877.0Standard polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #6CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2433.2Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #6CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2401.7Standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #6CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C3104.2Standard polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #7CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C2465.4Semi standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #7CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C2380.8Standard non polar33892256
D-4'-Phosphopantothenate,3TMS,isomer #7CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C2930.2Standard polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C2464.2Semi standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C2365.8Standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C2580.7Standard polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #2CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2411.6Semi standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #2CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2407.0Standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #2CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2751.5Standard polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C2450.8Semi standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C2389.3Standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C2638.8Standard polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #4CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2444.4Semi standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #4CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2422.8Standard non polar33892256
D-4'-Phosphopantothenate,4TMS,isomer #4CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2779.9Standard polar33892256
D-4'-Phosphopantothenate,5TMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2438.9Semi standard non polar33892256
D-4'-Phosphopantothenate,5TMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2421.9Standard non polar33892256
D-4'-Phosphopantothenate,5TMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C2521.7Standard polar33892256
D-4'-Phosphopantothenate,1TBDMS,isomer #1CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O2588.4Semi standard non polar33892256
D-4'-Phosphopantothenate,1TBDMS,isomer #2CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2608.8Semi standard non polar33892256
D-4'-Phosphopantothenate,1TBDMS,isomer #3CC(C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O2671.2Semi standard non polar33892256
D-4'-Phosphopantothenate,1TBDMS,isomer #4CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2634.0Semi standard non polar33892256
D-4'-Phosphopantothenate,2TBDMS,isomer #1CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2787.2Semi standard non polar33892256
D-4'-Phosphopantothenate,2TBDMS,isomer #2CC(C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O2836.0Semi standard non polar33892256
D-4'-Phosphopantothenate,2TBDMS,isomer #3CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2834.9Semi standard non polar33892256
D-4'-Phosphopantothenate,2TBDMS,isomer #4CC(C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2889.6Semi standard non polar33892256
D-4'-Phosphopantothenate,2TBDMS,isomer #5CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2834.0Semi standard non polar33892256
D-4'-Phosphopantothenate,2TBDMS,isomer #6CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O2917.8Semi standard non polar33892256
D-4'-Phosphopantothenate,2TBDMS,isomer #7CC(C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2890.3Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #1CC(C)(COP(=O)(O)O[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)C3078.1Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #1CC(C)(COP(=O)(O)O[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)C2863.8Standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #1CC(C)(COP(=O)(O)O[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)C3110.7Standard polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #2CC(C)(COP(=O)(O)O)[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)C3037.8Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #2CC(C)(COP(=O)(O)O)[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)C2985.6Standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #2CC(C)(COP(=O)(O)O)[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)C3269.1Standard polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O3078.6Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O2794.2Standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O3009.3Standard polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #4CC(C)(COP(=O)(O)O[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)C3085.4Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #4CC(C)(COP(=O)(O)O[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)C2891.4Standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #4CC(C)(COP(=O)(O)O[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)C3169.9Standard polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #5CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C3131.0Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #5CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C2859.1Standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #5CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C3143.1Standard polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #6CC(C)(COP(=O)(O)O[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)C3093.0Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #6CC(C)(COP(=O)(O)O[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)C2939.9Standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #6CC(C)(COP(=O)(O)O[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)C3293.8Standard polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #7CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C3112.3Semi standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #7CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C2865.1Standard non polar33892256
D-4'-Phosphopantothenate,3TBDMS,isomer #7CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C3191.7Standard polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3296.6Semi standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C2974.0Standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C2948.5Standard polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #2CC(C)(COP(=O)(O)O[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)C3283.3Semi standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #2CC(C)(COP(=O)(O)O[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)C3075.7Standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #2CC(C)(COP(=O)(O)O[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)C3064.4Standard polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3302.8Semi standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3002.9Standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #3CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C2990.2Standard polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #4CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3304.2Semi standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #4CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3049.4Standard non polar33892256
D-4'-Phosphopantothenate,4TBDMS,isomer #4CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3115.4Standard polar33892256
D-4'-Phosphopantothenate,5TBDMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3481.2Semi standard non polar33892256
D-4'-Phosphopantothenate,5TBDMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C3181.0Standard non polar33892256
D-4'-Phosphopantothenate,5TBDMS,isomer #1CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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)C2984.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D-4'-Phosphopantothenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-000t-9720000000-41704091b1bf133760172016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D-4'-Phosphopantothenate 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 - D-4'-Phosphopantothenate 10V, Positive-QTOFsplash10-0f79-9141000000-5b0b47ec4bcdae4b9de92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 20V, Positive-QTOFsplash10-000i-9320000000-cfdd61fa71ff49880f5d2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 40V, Positive-QTOFsplash10-0076-9000000000-c93d1a5c4707410e2d612016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 10V, Negative-QTOFsplash10-002b-9270000000-b61365a2ce574c07d4312016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 20V, Negative-QTOFsplash10-004i-9100000000-ead403fde97da638fdc52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 40V, Negative-QTOFsplash10-004i-9000000000-57aba113e2388577d6a92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 10V, Positive-QTOFsplash10-0udi-2296000000-391c82c7a505e9c802ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 20V, Positive-QTOFsplash10-0udj-9241000000-b0f7eb9f3a7d6f4ec6552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 40V, Positive-QTOFsplash10-0udu-8920000000-0c09af15c101c82e1d132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 10V, Negative-QTOFsplash10-000t-0090000000-832ae76b1a16ae3ea75c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 20V, Negative-QTOFsplash10-004j-4090000000-f6c91ebb49be49cd09ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D-4'-Phosphopantothenate 40V, Negative-QTOFsplash10-004i-9200000000-1f482bd5f3b51408f3af2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Mitochondria
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 IDNot Available
KNApSAcK IDC00019685
Chemspider ID37997
KEGG Compound IDC03492
BioCyc ID4-P-PANTOTHENATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound41635
PDB IDNot Available
ChEBI ID15905
Food Biomarker OntologyNot Available
VMH ID4PPAN
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
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 + 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:
Coenzyme transport and metabolism
Specific function:
Catalyzes the first step in the biosynthesis of coenzyme A from vitamin B5, where cysteine is conjugated to 4'-phosphopantothenate to form 4-phosphopantothenoylcysteine.
Gene Name:
PPCS
Uniprot ID:
Q9HAB8
Molecular weight:
15645.035
Reactions
Cytidine triphosphate + D-4'-Phosphopantothenate + L-Cysteine → Cytidine monophosphate + Pyrophosphate + N-((R)-4'-phosphopantothenoyl)-L-cysteinedetails
Adenosine triphosphate + D-4'-Phosphopantothenate + L-Cysteine → Adenosine monophosphate + Pyrophosphate + 4'-Phosphopantothenoylcysteinedetails
Cytidine triphosphate + D-4'-Phosphopantothenate + L-Cysteine → Cytidine monophosphate + Pyrophosphate + 4'-Phosphopantothenoylcysteinedetails