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Showing NP-Card for (2s)-2-methylbutane-1,2,3,4-tetrol (NP0201877)

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Record Information
Version2.0
Created at2022-09-04 20:59:44 UTC
Updated at2022-09-04 20:59:44 UTC
NP-MRD IDNP0201877
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-methylbutane-1,2,3,4-tetrol
Description(2S)-2-methylbutane-1,2,3,4-tetrol belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. (2s)-2-methylbutane-1,2,3,4-tetrol is found in Anethum graveolens, Cuminum cyminum, Ferula sinaica and Liriodendron tulipifera. Based on a literature review very few articles have been published on (2S)-2-methylbutane-1,2,3,4-tetrol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)


  Mrv1652309042222592D          

  9  8  0  0  1  0            999 V2000
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   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  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.5967   -1.1658    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553   -0.2034    0.3276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1058   -0.3067    1.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    1.2010    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.4576   -1.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.6409   -0.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4814   -0.5831   -1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    0.1130   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.0500    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -0.8976    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.2130   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106   -2.1790    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402   -0.1425    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    1.9204    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    1.3800    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337    2.2926   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -1.7115   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    0.3100   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.3010   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    1.1730   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.5532    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  1
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)


  Mrv1652309042222592D          

  9  8  0  0  1  0            999 V2000
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   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  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201877

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4?,5-/m0/s1

> <INCHI_KEY>
HGVJFBSSLICXEM-AKGZTFGVSA-N

> <FORMULA>
C5H12O4

> <MOLECULAR_WEIGHT>
136.147

> <EXACT_MASS>
136.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.37696531395429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-methylbutane-1,2,3,4-tetrol

> <JCHEM_LOGP>
-2.188772296333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.098447823363575

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.8859950940716

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9777325528655147

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
31.116799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methylbutane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)

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PDB for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.850   0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)
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SMILES for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)
C[C@](O)(CO)C(O)CO
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INCHI for NP0201877 ((2s)-2-methylbutane-1,2,3,4-tetrol)
InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4?,5-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H12O4
Average Mass136.1470 Da
Monoisotopic Mass136.07356 Da
IUPAC Name(2S)-2-methylbutane-1,2,3,4-tetrol
Traditional Name(2S)-2-methylbutane-1,2,3,4-tetrol
CAS Registry NumberNot Available
SMILES
C[C@](O)(CO)C(O)CO
InChI Identifier
InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4?,5-/m0/s1
InChI KeyHGVJFBSSLICXEM-AKGZTFGVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum graveolensLOTUS Database
Cuminum cyminumLOTUS Database
Ferula sinaicaLOTUS Database
Liriodendron tulipiferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentSugar alcohols  
Alternative Parents
Substituents
  • Sugar alcohol
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-2.2ChemAxon
pKa (Strongest Acidic)12.89ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.12 m³·mol⁻¹ChemAxon
Polarizability13.38 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 ID95532261  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound138113829  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]