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Showing metabocard for (+)-threo-2-Amino-3,4-dihydroxybutanoic acid (HMDB0029389)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:07 UTC
Update Date2022-03-07 02:52:09 UTC
HMDB IDHMDB0029389
Secondary Accession Numbers
  • HMDB29389
Metabolite Identification
Common Name(+)-threo-2-Amino-3,4-dihydroxybutanoic acid
Description(+)-threo-2-Amino-3,4-dihydroxybutanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on (+)-threo-2-Amino-3,4-dihydroxybutanoic acid.
Structure
Data?1582753411
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

Structure #1
  Mrv0541 02241206592D          

  9  8  0  0  0  0            999 V2000
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

HMDB0029389
     RDKit          3D
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.3914    0.8413    1.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.3066    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.5242   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -1.4773   -0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.2969    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -0.1518   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    0.9555   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.1557   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.3103    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.4538    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    0.5459    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -1.1965    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9152   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   -1.0465   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    1.8041   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.7174    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.2090   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.1521    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

Structure #1
  Mrv0541 02241206592D          

  9  8  0  0  0  0            999 V2000
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029389

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)

> <INCHI_KEY>
JBNUARFQOCGDRK-UHFFFAOYSA-N

> <FORMULA>
C4H9NO4

> <MOLECULAR_WEIGHT>
135.1186

> <EXACT_MASS>
135.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.00941365585029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3,4-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.517531650626965

> <ALOGPS_LOGS>
0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.79773528247857

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9232639848113706

> <JCHEM_PKA_STRONGEST_BASIC>
8.62379843972846

> <JCHEM_POLAR_SURFACE_AREA>
103.78000000000002

> <JCHEM_REFRACTIVITY>
28.0035

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3,4-dihydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

HMDB0029389
     RDKit          3D
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.3914    0.8413    1.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.3066    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.5242   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923   -1.4773   -0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251    0.2969    0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -0.1518   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    0.9555   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -0.1557   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224   -1.3103    0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    1.4538    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    0.5459    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -1.1965    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9152   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472   -1.0465   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    1.8041   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346    0.7174    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -0.2090   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.1521    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
  2 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.976   2.104   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    8    9                                                  
CONECT    5    3                                                            
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

COMPND    HMDB0029389
HETATM    1  N1  UNL     1       0.391   0.841   1.246  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.489  -0.307   0.373  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.899  -0.524  -0.050  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.192  -1.477  -0.813  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.925   0.297   0.372  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.407  -0.152  -0.853  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.061   0.955  -1.585  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.860  -0.156  -0.437  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.122  -1.310   0.299  1.00  0.00           O  
HETATM   10  H1  UNL     1      -0.414   1.454   1.046  1.00  0.00           H  
HETATM   11  H2  UNL     1       0.397   0.546   2.226  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.123  -1.197   0.944  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.438   0.915  -0.268  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.247  -1.046  -1.486  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.111   1.804  -1.109  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.135   0.717   0.167  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.499  -0.209  -1.339  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.000  -1.152   1.267  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    6   12
CONECT    3    4    4    5
CONECT    5   13
CONECT    6    7    8   14
CONECT    7   15
CONECT    8    9   16   17
CONECT    9   18
END
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SMILES for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

NC(C(O)CO)C(O)=O
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INCHI for HMDB0029389 ((+)-threo-2-Amino-3,4-dihydroxybutanoic acid)

InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+)-Threo-2-amino-3,4-dihydroxybutanoateGenerator
(+)-Threo-formHMDB
2-Amino-3,4-dihydroxybutanoic acidHMDB
Chemical FormulaC4H9NO4
Average Molecular Weight135.1186
Monoisotopic Molecular Weight135.053157781
IUPAC Name2-amino-3,4-dihydroxybutanoic acid
Traditional Name2-amino-3,4-dihydroxybutanoic acid
CAS Registry Number21768-44-5
SMILES
NC(C(O)CO)C(O)=O
InChI Identifier
InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)
InChI KeyJBNUARFQOCGDRK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Hydroxy acid
  • Fatty acid
  • 1,3-aminoalcohol
  • Amino acid
  • Secondary alcohol
  • 1,2-diol
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Primary alcohol
  • Primary aliphatic amine
  • Primary amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point214 - 215 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility357 g/LALOGPS
logP-3.4ALOGPS
logP-4.5ChemAxon
logS0.42ALOGPS
pKa (Strongest Acidic)1.92ChemAxon
pKa (Strongest Basic)8.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area103.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28 m³·mol⁻¹ChemAxon
Polarizability12.01 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]+127.63831661259
DarkChem[M-H]-123.88731661259
DeepCCS[M+H]+123.02230932474
DeepCCS[M-H]-120.22230932474
DeepCCS[M-2H]-156.75830932474
DeepCCS[M+Na]+131.5530932474
AllCCS[M+H]+132.432859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+136.232859911
AllCCS[M+Na]+137.332859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-127.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+)-threo-2-Amino-3,4-dihydroxybutanoic acidNC(C(O)CO)C(O)=O2479.5Standard polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acidNC(C(O)CO)C(O)=O1330.9Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acidNC(C(O)CO)C(O)=O1859.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #1C[Si](C)(C)OC(CO)C(N)C(=O)O1456.8Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #2C[Si](C)(C)OCC(O)C(N)C(=O)O1475.7Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)C(N)C(O)CO1432.0Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C(O)CO1500.1Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(N)C(=O)O1515.2Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)C(N)C(CO)O[Si](C)(C)C1472.2Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #3C[Si](C)(C)NC(C(=O)O)C(CO)O[Si](C)(C)C1534.3Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #4C[Si](C)(C)OCC(O)C(N)C(=O)O[Si](C)(C)C1497.9Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #5C[Si](C)(C)NC(C(=O)O)C(O)CO[Si](C)(C)C1578.3Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #6C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)CO1529.2Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TMS,isomer #7C[Si](C)(C)N(C(C(=O)O)C(O)CO)[Si](C)(C)C1713.3Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(N)C(=O)O[Si](C)(C)C1543.8Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #2C[Si](C)(C)NC(C(=O)O)C(CO[Si](C)(C)C)O[Si](C)(C)C1598.0Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #3C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(CO)O[Si](C)(C)C1578.6Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #4C[Si](C)(C)OC(CO)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1724.1Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)CO[Si](C)(C)C1594.1Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #6C[Si](C)(C)OCC(O)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1784.2Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)C(C(O)CO)N([Si](C)(C)C)[Si](C)(C)C1688.5Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1618.8Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C1657.2Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1764.7Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #2C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1700.5Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1737.0Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1688.7Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #4C[Si](C)(C)OCC(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1764.4Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TMS,isomer #4C[Si](C)(C)OCC(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1689.6Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1800.0Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TMS,isomer #1C[Si](C)(C)OCC(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1774.9Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(CO)C(N)C(=O)O1698.4Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O)C(N)C(=O)O1732.0Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)CO1661.7Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O)CO1757.2Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O1970.6Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)C(CO)O[Si](C)(C)C(C)(C)C1904.8Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O)C(CO)O[Si](C)(C)C(C)(C)C1980.1Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C(N)C(=O)O[Si](C)(C)C(C)(C)C1939.5Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O)C(O)CO[Si](C)(C)C(C)(C)C2044.6Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CO1995.4Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(C(C(=O)O)C(O)CO)[Si](C)(C)C(C)(C)C2107.4Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O[Si](C)(C)C(C)(C)C2160.2Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2208.1Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C2198.2Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(CO)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2343.6Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C2217.6Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2394.5Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(C(O)CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2339.9Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2407.9Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2392.2Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2588.6Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2459.9Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2561.1Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(CO)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2453.0Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2597.3Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2470.7Standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2823.3Semi standard non polar33892256
(+)-threo-2-Amino-3,4-dihydroxybutanoic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2665.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05al-9000000000-11aa4451df1fd4df2fdd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid GC-MS (3 TMS) - 70eV, Positivesplash10-0kg6-9362000000-74af781c5358a0c416f82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 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 - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Positive-QTOFsplash10-014r-4900000000-dbd9d3d88c247a29f9c92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Positive-QTOFsplash10-00di-9100000000-2070d819d44de1960ae02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Positive-QTOFsplash10-00di-9100000000-283552f8bd87ff9d06d52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Negative-QTOFsplash10-001i-8900000000-75b8c2945f1960264b7f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Negative-QTOFsplash10-0pw9-9400000000-43e8a71f87678ae42e122015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Negative-QTOFsplash10-05fr-9000000000-437c14b312f426383b442015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Negative-QTOFsplash10-05gi-9400000000-e7a06957e7a602d91b672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Negative-QTOFsplash10-05fr-9000000000-adcb0103011f847a6f942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Negative-QTOFsplash10-052f-9000000000-29794a84af3deb330b1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 10V, Positive-QTOFsplash10-00dl-9100000000-5311ea6c04d01abf83af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 20V, Positive-QTOFsplash10-00dl-9000000000-d68bb4978d2682f28b1a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-threo-2-Amino-3,4-dihydroxybutanoic acid 40V, Positive-QTOFsplash10-059t-9000000000-6430e0de001884fffc872021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000470
KNApSAcK IDNot Available
Chemspider ID3137512
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3914727
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .