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Showing NP-Card for 2R,3R-Butanediol (NP0338218)

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Record Information
Version2.0
Created at2024-09-11 14:24:38 UTC
Updated at2024-09-11 14:24:39 UTC
NP-MRD IDNP0338218
Secondary Accession NumbersNone
Natural Product Identification
Common Name2R,3R-Butanediol
Description2R,3R-Butanediol belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. 2R,3R-Butanediol was first documented in 2023 (PMID: 36874610). Based on a literature review very few articles have been published on 2R,3R-Butanediol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338218 (2R,3R-Butanediol)


  Mrv2104 05262316562D          

  6  5  0  0  0  0            999 V2000
    0.3857    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8273    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  1  6  1  1  0  0  0
M  END
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3D MOL for NP0338218 (2R,3R-Butanediol)

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3D SDF for NP0338218 (2R,3R-Butanediol)

  Mrv2104 05262316562D          

  6  5  0  0  0  0            999 V2000
    0.3857    0.0019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7864    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8273    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041   -0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  1  6  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/s2

> <INCHI_KEY>
OWBTYPJTUOEWEK-SEFKMRKONA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.122

> <EXACT_MASS>
90.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.818183938702159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-butane-2,3-diol

> <JCHEM_LOGP>
-0.37552903133333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.678062098346834

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.224481598439644

> <JCHEM_PKA_STRONGEST_BASIC>
-3.006341228739074

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.391199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(R,R)-butane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338218 (2R,3R-Butanediol)
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PDB for NP0338218 (2R,3R-Butanediol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.720   0.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.468   1.350   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.498  -1.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.729   0.004   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.544   1.310   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.501  -1.324   0.000  0.00  0.00           O+0
CONECT    1    2    4    6                                                  
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    1    3    5                                                  
CONECT    5    4                                                            
CONECT    6    1                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0338218 (2R,3R-Butanediol)
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SMILES for NP0338218 (2R,3R-Butanediol)
C[C@@H](O)[C@@H](C)O
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INCHI for NP0338218 (2R,3R-Butanediol)
InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/s2
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SynonymsNot Available
Chemical FormulaC4H10O2
Average Mass90.1220 Da
Monoisotopic Mass90.06808 Da
IUPAC Name(2R,3R)-butane-2,3-diol
Traditional Name(R,R)-butane-2,3-diol
CAS Registry NumberNot Available
SMILES
C[C@@H](O)[C@@H](C)O
InChI Identifier
InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/s2
InChI KeyOWBTYPJTUOEWEK-SEFKMRKONA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct Parent1,2-diols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-0.38ChemAxon
pKa (Strongest Acidic)14.22ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.39 m³·mol⁻¹ChemAxon
Polarizability9.82 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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Moxley WC, Brown RE, Eiteman MA: Escherichia coli aceE variants coding pyruvate dehydrogenase improve the generation of pyruvate-derived acetoin. Eng Life Sci. 2023 Jan 31;23(3):e2200054. doi: 10.1002/elsc.202200054.  eCollection 2023 Mar. [PubMed:36874610  ]