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Showing metabocard for (2R)-2-Hydroxy-2-methylbutanenitrile (HMDB0060309)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:51:57 UTC
Update Date2023-02-21 17:29:51 UTC
HMDB IDHMDB0060309
Secondary Accession Numbers
  • HMDB60309
Metabolite Identification
Common Name(2R)-2-Hydroxy-2-methylbutanenitrile
Description(2R)-2-Hydroxy-2-methylbutanenitrile, also known as (2R)-2-hydroxy-2-cyanobutane or (R)-butan-2-one cyanohydrin, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ) (2R)-2-Hydroxy-2-methylbutanenitrile is an extremely weak basic (essentially neutral) compound (based on its pKa) (2R)-2-Hydroxy-2-methylbutanenitrile exists in all living organisms, ranging from bacteria to humans. Outside of the human body, (2R)-2-Hydroxy-2-methylbutanenitrile has been detected, but not quantified in, several different foods, such as okra, beans, rocket salad, garden onions, and cabbages. This could make (2R)-2-hydroxy-2-methylbutanenitrile a potential biomarker for the consumption of these foods. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R ≠ H ).
Structure
Data?1677000591
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)


  Mrv0541 05161317512D          

  7  6  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 N   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
  3  1  1  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  3  0  0  0  0
  5  7  1  1  0  0  0
M  END
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3D MOL for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)

HMDB0060309
     RDKit          3D
(2R)-2-Hydroxy-2-methylbutanenitrile
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.7704   -0.5487   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    0.6354    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.2838    0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1755   -0.5639   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.3182    1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.5592    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    2.5601    0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -1.1178   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.1772    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.1480    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.2669   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.2382    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.5619   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.1814   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -1.6406   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.2858    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  1
  6  7  3  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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3D SDF for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)


  Mrv0541 05161317512D          

  7  6  0  0  0  0            999 V2000
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 N   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
  3  1  1  0  0  0  0
  5  2  1  1  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  3  0  0  0  0
  5  7  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060309

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@](C)(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1

> <INCHI_KEY>
VMEHOTODTPXCKT-RXMQYKEDSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.676688410318057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-methylbutanenitrile

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.5414076296666668

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.478090766189553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.90188309886869

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
27.0564

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-butan-2-one cyanohydrin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)

HMDB0060309
     RDKit          3D
(2R)-2-Hydroxy-2-methylbutanenitrile
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.7704   -0.5487   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    0.6354    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.2838    0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1755   -0.5639   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.3182    1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.5592    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    2.5601    0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -1.1178   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.1772    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.1480    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    1.2669   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.2382    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.5619   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.1814   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -1.6406   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.2858    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  1
  6  7  3  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.540  -3.080   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    5                                                       
CONECT    4    5    6                                                       
CONECT    5    2    3    4    7                                             
CONECT    6    4                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)

COMPND    HMDB0060309
HETATM    1  C1  UNL     1       1.770  -0.549  -0.021  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.858   0.635   0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.581   0.284   0.281  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.176  -0.564  -0.788  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.788  -0.318   1.514  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.333   1.559   0.305  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.915   2.560   0.306  1.00  0.00           N  
HETATM    8  H1  UNL     1       1.683  -1.118  -0.960  1.00  0.00           H  
HETATM    9  H2  UNL     1       1.678  -1.177   0.888  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.821  -0.148   0.008  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.962   1.267  -0.835  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.185   1.238   0.947  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.286  -0.562  -0.647  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.993  -0.181  -1.806  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.873  -1.641  -0.680  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.013  -1.286   1.424  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    5    6
CONECT    4   13   14   15
CONECT    5   16
CONECT    6    7    7    7
END
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SMILES for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)

CC[C@@](C)(O)C#N
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INCHI for HMDB0060309 ((2R)-2-Hydroxy-2-methylbutanenitrile)

InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2R)-2-Hydroxy-2-cyanobutaneChEBI
(2R)-2-Hydroxy-2-methylbutyronitrileChEBI
(R)-Butan-2-one cyanohydrinChEBI
2-Hydroxy-2-methylbutanenitrileChEBI
Chemical FormulaC5H9NO
Average Molecular Weight99.1311
Monoisotopic Molecular Weight99.068413915
IUPAC Name(2R)-2-hydroxy-2-methylbutanenitrile
Traditional Name(R)-butan-2-one cyanohydrin
CAS Registry NumberNot Available
SMILES
CC[C@@](C)(O)C#N
InChI Identifier
InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1
InChI KeyVMEHOTODTPXCKT-RXMQYKEDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Alpha-hydroxynitrile
  • Cyanohydrin
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility25.1 g/LALOGPS
logP0.29ALOGPS
logP0.54ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.06 m³·mol⁻¹ChemAxon
Polarizability10.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.17931661259
DarkChem[M-H]-118.36831661259
DeepCCS[M+H]+124.46130932474
DeepCCS[M-H]-122.38530932474
DeepCCS[M-2H]-158.46930932474
DeepCCS[M+Na]+133.19130932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+128.832859911
AllCCS[M+Na]+130.032859911
AllCCS[M-H]-125.432859911
AllCCS[M+Na-2H]-129.432859911
AllCCS[M+HCOO]-133.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2R)-2-Hydroxy-2-methylbutanenitrileCC[C@@](C)(O)C#N1367.8Standard polar33892256
(2R)-2-Hydroxy-2-methylbutanenitrileCC[C@@](C)(O)C#N805.9Standard non polar33892256
(2R)-2-Hydroxy-2-methylbutanenitrileCC[C@@](C)(O)C#N850.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2R)-2-Hydroxy-2-methylbutanenitrile,1TMS,isomer #1CC[C@](C)(C#N)O[Si](C)(C)C970.1Semi standard non polar33892256
(2R)-2-Hydroxy-2-methylbutanenitrile,1TBDMS,isomer #1CC[C@](C)(C#N)O[Si](C)(C)C(C)(C)C1186.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-9000000000-88d46df9c2150f8b8f192017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile GC-MS (1 TMS) - 70eV, Positivesplash10-00g3-9400000000-97f3ec6e2fed4de1662f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 10V, Positive-QTOFsplash10-0ue9-8900000000-4b1cda9886763f383af92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 20V, Positive-QTOFsplash10-0fsi-9200000000-6bfd1f380c40c2ad96432017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 40V, Positive-QTOFsplash10-014i-9000000000-43ffba1a5a84543676fe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 10V, Negative-QTOFsplash10-0002-9000000000-e918a7872b51cd5fa5212017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 20V, Negative-QTOFsplash10-0002-9000000000-2b3f108f5270636679b92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 40V, Negative-QTOFsplash10-0g59-9000000000-1bdc857dd1d717408c152017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 10V, Positive-QTOFsplash10-001i-9000000000-159bda552f1b31948abe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 20V, Positive-QTOFsplash10-0a59-9000000000-c14460958f25c8d2d4a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 40V, Positive-QTOFsplash10-0pb9-9000000000-8c9ec91e633b064112ed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 10V, Negative-QTOFsplash10-001j-9000000000-3c520c286009b14fd6e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 20V, Negative-QTOFsplash10-000t-9000000000-5fca23173994b620627f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2R)-2-Hydroxy-2-methylbutanenitrile 40V, Negative-QTOFsplash10-0ue9-9000000000-1e04a2e96bbbdc1a5d462021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030109
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18796
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12650900
PDB IDNot Available
ChEBI ID60908
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Cytosolic beta-glucosidase
General function:
Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:
Glycosidase probably involved in the intestinal absorption and metabolism of dietary flavonoid glycosides. Able to hydrolyze a broad variety of glycosides including phytoestrogens, flavonols, flavones, flavanones and cyanogens. Possesses beta-glycosylceramidase activity and may be involved in a nonlysosomal catabolic pathway of glycosylceramide.
Gene Name:
GBA3
Uniprot ID:
Q9H227
Molecular weight:
Not Available
Reactions
Lotaustralin + Water → (2R)-2-Hydroxy-2-methylbutanenitrile + D-Glucosedetails