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Showing NP-Card for (2R*,3R*)-1,2,3-Butanetriol (NP0335548)

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Record Information
Version2.0
Created at2024-09-11 02:06:56 UTC
Updated at2024-09-11 02:06:56 UTC
NP-MRD IDNP0335548
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2R*,3R*)-1,2,3-Butanetriol
Description (2R*,3R*)-1,2,3-Butanetriol was first documented in 1986 (PMID: 3769520). Based on a literature review a small amount of articles have been published on 1,2,3-butanetriol (PMID: 37932016) (PMID: 10788314) (PMID: 23727864).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)


  Mrv2104 05262304392D          

  7  6  0  0  0  0            999 V2000
    1.0697   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.1871    0.0000 C   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
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)

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3D SDF for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)

  Mrv2104 05262304392D          

  7  6  0  0  0  0            999 V2000
    1.0697   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    0.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.1871    0.0000 C   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
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335548

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3

> <INCHI_KEY>
YAXKTBLXMTYWDQ-UHFFFAOYNA-N

> <FORMULA>
C4H10O3

> <MOLECULAR_WEIGHT>
106.121

> <EXACT_MASS>
106.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.705776980170635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,2,3-triol

> <JCHEM_LOGP>
-1.4224389979999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.06091041371234

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.384273095108528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9717943057235576

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
24.934899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trihydroxybutane

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)
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PDB for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)
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  O   UNK     0       1.997  -1.996   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.699  -1.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.699   0.298   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.650   1.096   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.650   1.996   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.496   1.048   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.997   0.349   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)
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SMILES for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)
CC(O)C(O)CO
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INCHI for NP0335548 ((2R*,3R*)-1,2,3-Butanetriol)
InChI=1/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3
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Synonyms
ValueSource
1,2,3-TrihydroxybutaneChEBI
Chemical FormulaC4H10O3
Average Mass106.1210 Da
Monoisotopic Mass106.06299 Da
IUPAC Namebutane-1,2,3-triol
Traditional Name1,2,3-trihydroxybutane
CAS Registry NumberNot Available
SMILES
CC(O)C(O)CO
InChI Identifier
InChI=1/C4H10O3/c1-3(6)4(7)2-5/h3-7H,2H2,1H3
InChI KeyYAXKTBLXMTYWDQ-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-1.4ChemAxon
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.93 m³·mol⁻¹ChemAxon
Polarizability10.71 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 ID131388  
Good Scents IDNot Available
References
General References
  1. Kumar V, Agrawal D, Bommareddy RR, Islam MA, Jacob S, Balan V, Singh V, Thakur VK, Navani NK, Scrutton NS: Arabinose as an overlooked sugar for microbial bioproduction of chemical building blocks. Crit Rev Biotechnol. 2024 Sep;44(6):1103-1120. doi:  10.1080/07388551.2023.2270702. Epub 2023 Nov 6. [PubMed:37932016  ] 
  2. Baudot A, Alger L, Boutron P: Glass-forming tendency in the system water-dimethyl sulfoxide. Cryobiology. 2000 Mar;40(2):151-8. doi: 10.1006/cryo.2000.2234. [PubMed:10788314  ] 
  3. Shen Y, Xu Z: An improved GC-MS method in determining glycerol in different types of biological samples. J Chromatogr B Analyt Technol Biomed Life Sci. 2013 Jul 1;930:36-40. doi:  10.1016/j.jchromb.2013.04.034. Epub 2013 Apr 30. [PubMed:23727864  ] 
  4. Boutron P, Mehl P, Kaufmann A, Angibaud P: Glass-forming tendency and stability of the amorphous state in the aqueous solutions of linear polyalcohols with four carbons. I. Binary systems water-polyalcohol. Cryobiology. 1986 Oct;23(5):453-69. doi: 10.1016/0011-2240(86)90031-3. [PubMed:3769520  ]