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Showing NP-Card for Pantothenol (NP0334730)

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Record Information
Version2.0
Created at2024-09-10 19:42:54 UTC
Updated at2024-09-10 19:42:55 UTC
NP-MRD IDNP0334730
Secondary Accession NumbersNone
Natural Product Identification
Common NamePantothenol
Description Pantothenol was first documented in 2007 (PMID: 17679145). Based on a literature review a significant number of articles have been published on Pantothenol (PMID: 38926488) (PMID: 38911982) (PMID: 38893389) (PMID: 38441000) (PMID: 35284547) (PMID: 32858946).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334730 (Pantothenol)


  Mrv2104 05252322152D          

 14 13  0  0  0  0            999 V2000
   38.0517  -27.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9007  -26.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3428  -26.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -25.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4747  -26.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3348  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0517  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6176  -25.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6259  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1918  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9088  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7485  -25.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9210  -26.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0334730 (Pantothenol)

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3D SDF for NP0334730 (Pantothenol)

  Mrv2104 05252322152D          

 14 13  0  0  0  0            999 V2000
   38.0517  -27.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9007  -26.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3428  -26.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -25.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4747  -26.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3348  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0517  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6176  -25.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6259  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1918  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9088  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7485  -25.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9210  -26.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(CO)C(O)C(=O)NCCCO

> <INCHI_IDENTIFIER>
InChI=1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

> <INCHI_KEY>
SNPLKNRPJHDVJA-UHFFFAOYNA-N

> <FORMULA>
C9H19NO4

> <MOLECULAR_WEIGHT>
205.254

> <EXACT_MASS>
205.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.017056638182012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

> <JCHEM_LOGP>
-1.7005134243333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.016110435805928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685869948391622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.390706370314997

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
51.884800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
panthenol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334730 (Pantothenol)
Download
PDB for NP0334730 (Pantothenol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      71.030 -50.849   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      67.015 -48.544   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      79.040 -49.305   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      72.368 -46.999   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      73.686 -49.305   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      69.692 -48.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      71.030 -49.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      68.353 -47.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      77.702 -48.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      75.025 -48.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      76.363 -49.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      70.464 -47.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      68.919 -49.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      72.368 -48.544   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   14                                                            
CONECT    5   10   14                                                       
CONECT    6    7    8   12   13                                             
CONECT    7    1    6   14                                                  
CONECT    8    2    6                                                       
CONECT    9    3   11                                                       
CONECT   10    5   11                                                       
CONECT   11    9   10                                                       
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    4    5    7                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0334730 (Pantothenol)
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SMILES for NP0334730 (Pantothenol)
CC(C)(CO)C(O)C(=O)NCCCO
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INCHI for NP0334730 (Pantothenol)
InChI=1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H19NO4
Average Mass205.2540 Da
Monoisotopic Mass205.13141 Da
IUPAC Name2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
Traditional Namepanthenol
CAS Registry NumberNot Available
SMILES
CC(C)(CO)C(O)C(=O)NCCCO
InChI Identifier
InChI=1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)
InChI KeySNPLKNRPJHDVJA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.7ChemAxon
pKa (Strongest Acidic)12.69ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area89.79 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.88 m³·mol⁻¹ChemAxon
Polarizability22.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPanthenol  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Verdoodt F, Bhatti SFM, Kragic K, Van Ham L, Vanhaecke L, Hesta M, Hemeryck LY: Towards a better understanding of idiopathic epilepsy through metabolic fingerprinting of cerebrospinal fluid in dogs. Sci Rep. 2024 Jun 26;14(1):14750. doi: 10.1038/s41598-024-64777-z. [PubMed:38926488  ] 
  2. Li J, Ackah M, Amoako FK, Cui Z, Sun L, Li H, Tsigbey VE, Zhao M, Zhao W: Metabolomics and physio-chemical analyses of mulberry plants leaves response to manganese deficiency and toxicity reveal key metabolites and their pathways in manganese tolerance. Front Plant Sci. 2024 Jun 5;15:1349456. doi: 10.3389/fpls.2024.1349456.  eCollection 2024. [PubMed:38911982  ] 
  3. Xie L, Zhou L, Zhang R, Zhou H, Yang Y: Material Composition Characteristics of Aspergillus cristatus under High Salt Stress through LC-MS Metabolomics. Molecules. 2024 May 26;29(11):2513. doi: 10.3390/molecules29112513. [PubMed:38893389  ] 
  4. Schalich KM, Buendia MA, Kaur H, Choksi YA, Washington MK, Codreanu GS, Sherrod SD, McLean JA, Peek RM Jr, Acra SA, Townsend SD, Yan F: A human milk oligosaccharide prevents intestinal inflammation in adulthood via modulating gut microbial metabolism. mBio. 2024 Apr 10;15(4):e0029824. doi: 10.1128/mbio.00298-24. Epub 2024 Mar 5. [PubMed:38441000  ] 
  5. Xia X, Li X, Xie F, Yuan G, Cheng D, Peng C: Non-targeted metabonomic analysis of plasma in patients with atherosclerosis by liquid chromatography-mass spectrometry. Ann Transl Med. 2022 Feb;10(3):133. doi: 10.21037/atm-22-118. [PubMed:35284547  ] 
  6. Yuan X, Hu S, Li L, Liu H, He H, Wang J: Metabolomic Analysis of SCD during Goose Follicular Development: Implications for Lipid Metabolism. Genes (Basel). 2020 Aug 26;11(9):1001. doi: 10.3390/genes11091001. [PubMed:32858946  ] 
  7. Ballak DB, Brunt VE, Sapinsley ZJ, Ziemba BP, Richey JJ, Zigler MC, Johnson LC, Gioscia-Ryan RA, Culp-Hill R, Eisenmesser EZ, D'Alessandro A, Dinarello CA, Seals DR: Short-term interleukin-37 treatment improves vascular endothelial function, endurance exercise capacity, and whole-body glucose metabolism in old mice. Aging Cell. 2020 Jan;19(1):e13074. doi: 10.1111/acel.13074. Epub 2019 Nov 21. [PubMed:31755162  ] 
  8. Zhou J, Tang L, Wang JS: Assessment of the adverse impacts of aflatoxin B(1) on gut-microbiota dependent metabolism in F344 rats. Chemosphere. 2019 Feb;217:618-628. doi: 10.1016/j.chemosphere.2018.11.044. Epub  2018 Nov 9. [PubMed:30447610  ] 
  9. Tjhin ET, Spry C, Sewell AL, Hoegl A, Barnard L, Sexton AE, Siddiqui G, Howieson VM, Maier AG, Creek DJ, Strauss E, Marquez R, Auclair K, Saliba KJ: Mutations in the pantothenate kinase of Plasmodium falciparum confer diverse sensitivity profiles to antiplasmodial pantothenate analogues. PLoS Pathog. 2018 Apr 3;14(4):e1006918. doi: 10.1371/journal.ppat.1006918.  eCollection 2018 Apr. [PubMed:29614109  ] 
  10. Chohnan S, Murase M, Kurikawa K, Higashi K, Ogata Y: Antimicrobial activity of pantothenol against staphylococci possessing a prokaryotic type II pantothenate kinase. Microbes Environ. 2014;29(2):224-6. doi: 10.1264/jsme2.me13178. Epub 2014 Apr 22. [PubMed:24759689  ] 
  11. Menon R, Jones J, Gunst PR, Kacerovsky M, Fortunato SJ, Saade GR, Basraon S: Amniotic fluid metabolomic analysis in spontaneous preterm birth. Reprod Sci. 2014 Jun;21(6):791-803. doi: 10.1177/1933719113518987. Epub 2014 Jan  18. [PubMed:24440995  ] 
  12. Miyazaki T, Horisaki T, Aso Y, Okuda H: [Ion-pair HPLC analysis of B vitamins in syrup products in Indonesia]. Kokuritsu Iyakuhin Shokuhin Eisei Kenkyusho Hokoku. 2013;(131):58-65. [PubMed:24340671  ] 
  13. Chetnani B, Kumar P, Abhinav KV, Chhibber M, Surolia A, Vijayan M: Location and conformation of pantothenate and its derivatives in Mycobacterium tuberculosis pantothenate kinase: insights into enzyme action. Acta Crystallogr D Biol Crystallogr. 2011 Sep;67(Pt 9):774-83. doi:  10.1107/S0907444911024462. Epub 2011 Aug 9. [PubMed:21904030  ] 
  14. Wiederholt T, Heise R, Skazik C, Marquardt Y, Joussen S, Erdmann K, Schroder H, Merk HF, Baron JM: Calcium pantothenate modulates gene expression in proliferating human dermal fibroblasts. Exp Dermatol. 2009 Nov;18(11):969-78. doi: 10.1111/j.1600-0625.2009.00884.x. Epub  2009 Apr 8. [PubMed:19397697  ] 
  15. Kumar P, Chhibber M, Surolia A: How pantothenol intervenes in Coenzyme-A biosynthesis of Mycobacterium tuberculosis. Biochem Biophys Res Commun. 2007 Oct 5;361(4):903-9. doi:  10.1016/j.bbrc.2007.07.080. Epub 2007 Jul 27. [PubMed:17679145  ]