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Showing NP-Card for (R)-pantoate (NP0339658)

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Record Information
Version2.0
Created at2024-09-11 22:55:26 UTC
Updated at2024-09-11 22:55:26 UTC
NP-MRD IDNP0339658
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-pantoate
Description(R)-pantoate is also known as (R)-pantoic acid. (R)-pantoate was first documented in 2020 (PMID: 32569553). Based on a literature review a small amount of articles have been published on (R)-pantoate (PMID: 39083228) (PMID: 38942195) (PMID: 34313416).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339658 ((R)-pantoate)


  Mrv2104 05272301272D          

 10  9  0  0  0  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  1   8  -1
M  END
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3D MOL for NP0339658 ((R)-pantoate)

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3D SDF for NP0339658 ((R)-pantoate)

  Mrv2104 05272301272D          

 10  9  0  0  0  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
NP0339658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(CO)C(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1

> <INCHI_KEY>
OTOIIPJYVQJATP-UHFFFAOYNA-M

> <FORMULA>
C6H11O4

> <MOLECULAR_WEIGHT>
147.151

> <EXACT_MASS>
147.066282414

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.952621003062422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-3,3-dimethylbutanoate

> <JCHEM_LOGP>
-0.48710460333333305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.75748740826327

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.963302291289117

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7868824038873443

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
44.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3,3-dimethylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339658 ((R)-pantoate)
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PDB for NP0339658 ((R)-pantoate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0339658 ((R)-pantoate)
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SMILES for NP0339658 ((R)-pantoate)
CC(C)(CO)C(O)C([O-])=O
Download
INCHI for NP0339658 ((R)-pantoate)
InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
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View in JSmol
Synonyms
ValueSource
(R)-Pantoic acidGenerator
Chemical FormulaC6H11O4
Average Mass147.1510 Da
Monoisotopic Mass147.06628 Da
IUPAC Name2,4-dihydroxy-3,3-dimethylbutanoate
Traditional Name2,4-dihydroxy-3,3-dimethylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)(CO)C(O)C([O-])=O
InChI Identifier
InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1
InChI KeyOTOIIPJYVQJATP-UHFFFAOYNA-M
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-0.49ChemAxon
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.85 m³·mol⁻¹ChemAxon
Polarizability13.95 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 LinkPantoic acid  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mao C, Zheng H, Chen Y, Yuan P, Sun D: Development of a Type I-E CRISPR-Based Programmable Repression System for Fine-Tuning Metabolic Flux toward D-Pantothenic Acid in Bacillus subtilis. ACS Synth Biol. 2024 Aug 16;13(8):2480-2491. doi: 10.1021/acssynbio.4c00256. Epub  2024 Jul 31. [PubMed:39083228  ] 
  2. Song F, Qin Z, Qiu K, Huang Z, Wang L, Zhang H, Shan X, Meng H, Liu X, Zhou J: Development of a vitamin B(5) hyperproducer in Escherichia coli by multiple metabolic engineering. Metab Eng. 2024 Jul;84:158-168. doi: 10.1016/j.ymben.2024.06.006. Epub 2024 Jun  26. [PubMed:38942195  ] 
  3. Liu Y, Pan S, Zhang X, Huang H: In Vitro Reconstitution of the Pantothenic Acid Degradation Pathway in Ochrobactrum anthropi. ACS Chem Biol. 2021 Aug 20;16(8):1350-1353. doi: 10.1021/acschembio.1c00492. Epub  2021 Jul 27. [PubMed:34313416  ] 
  4. Zhang CF, Liu YP, Wu XX, Zhang XS, Huang H: Substrate Diversity of L-Threonic Acid Dehydrogenase Homologs. Biochemistry (Mosc). 2020 Apr;85(4):463-471. doi: 10.1134/S0006297920040069. [PubMed:32569553  ]