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Showing metabocard for (S)-2,3,4,5-tetrahydrodipicolinate (HMDB0303994)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:16:12 UTC
Update Date2021-09-24 06:16:12 UTC
HMDB IDHMDB0303994
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-2,3,4,5-tetrahydrodipicolinate
Description(s)-2,3,4,5-tetrahydrodipicolinate belongs to alpha amino acids and derivatives class of compounds. Those are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof (s)-2,3,4,5-tetrahydrodipicolinate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (s)-2,3,4,5-tetrahydrodipicolinate can be found in a number of food items such as wasabi, java plum, tarragon, and scarlet bean, which makes (s)-2,3,4,5-tetrahydrodipicolinate a potential biomarker for the consumption of these food products (s)-2,3,4,5-tetrahydrodipicolinate may be a unique E.coli metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)


  Mrv1652303082006152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   8  -1  11  -1
M  END
Download

3D MOL for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)

HMDB0303994
     RDKit          3D
(S)-2,3,4,5-tetrahydrodipicolinate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3013    1.2761    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    1.2963    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.9259    2.0764 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0906    0.6338    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.6253    1.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.0117    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.0047    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.7653    0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    2.1663   -0.4317 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0245   -1.2115   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.3622   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.0430   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.2861    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -2.1302    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -1.1750   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.0255   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.8255   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    0.5624   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -0.1857   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
M  CHG  2   3  -1   9  -1
M  END
Download

3D SDF for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)


  Mrv1652303082006152D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   8  -1  11  -1
M  END
> <DATABASE_ID>
HMDB0303994

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)C1CCCC(=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2

> <INCHI_KEY>
CXMBCXQHOXUCEO-UHFFFAOYSA-L

> <FORMULA>
C7H7NO4

> <MOLECULAR_WEIGHT>
169.137

> <EXACT_MASS>
169.038604869

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.837957068663458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrahydropyridine-2,6-dicarboxylate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.6637227573333334

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.029293071950576

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2790735427432276

> <JCHEM_PKA_STRONGEST_BASIC>
-1.992097040181755

> <JCHEM_POLAR_SURFACE_AREA>
92.62

> <JCHEM_REFRACTIVITY>
59.943900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrahydrodipicolinate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)

HMDB0303994
     RDKit          3D
(S)-2,3,4,5-tetrahydrodipicolinate
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3013    1.2761    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    1.2963    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.9259    2.0764 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0906    0.6338    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.6253    1.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.0117    0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.0047    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.7653    0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    2.1663   -0.4317 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0245   -1.2115   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -1.3622   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.0430   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916   -0.2861    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969   -2.1302    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -1.1750   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9987   -2.0255   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.8255   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    0.5624   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -0.1857   -1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12  4  1  0
  6 13  1  0
 10 14  1  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 12 19  1  0
M  CHG  2   3  -1   9  -1
M  END
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PDB for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)

COMPND    HMDB0303994
HETATM    1  O1  UNL     1       3.301   1.276   0.072  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.304   1.296   0.839  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.325   1.926   2.076  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.091   0.634   0.405  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.054   0.625   1.143  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.192  -0.012   0.784  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.070   1.005   0.145  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.305   0.765   0.143  1.00  0.00           O  
HETATM    9  O4  UNL     1      -1.614   2.166  -0.432  1.00  0.00           O1-
HETATM   10  C5  UNL     1      -1.025  -1.211  -0.088  1.00  0.00           C  
HETATM   11  C6  UNL     1       0.316  -1.362  -0.707  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.031  -0.043  -0.898  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.692  -0.286   1.745  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.297  -2.130   0.509  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.809  -1.175  -0.897  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.999  -2.026  -0.141  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.219  -1.825  -1.720  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.375   0.562  -1.592  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.989  -0.186  -1.388  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   12
CONECT    5    6
CONECT    6    7   10   13
CONECT    7    8    8    9
CONECT   10   11   14   15
CONECT   11   12   16   17
CONECT   12   18   19
END
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SMILES for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)

[O-]C(=O)C1CCCC(=N1)C([O-])=O
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INCHI for HMDB0303994 ((S)-2,3,4,5-tetrahydrodipicolinate)

InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4,5-TetrahydrodipicolinateChEBI
2,3,4,5-Tetrahydrodipicolinic acidGenerator
(S)-2,3,4,5-Tetrahydrodipicolinic acidGenerator
2,3,4,5-Tetrahydrodipicolinic acid(2-)Generator
Chemical FormulaC7H7NO4
Average Molecular Weight169.137
Monoisotopic Molecular Weight169.038604869
IUPAC Name2,3,4,5-tetrahydropyridine-2,6-dicarboxylate
Traditional Name2,3,4,5-tetrahydrodipicolinate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C1CCCC(=N1)C([O-])=O
InChI Identifier
InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2
InChI KeyCXMBCXQHOXUCEO-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Tetrahydropyridine
  • Dicarboxylic acid or derivatives
  • Hydropyridine
  • Ketimine
  • Carboxylic acid
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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
logP0.02ALOGPS
logP0.66ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.94 m³·mol⁻¹ChemAxon
Polarizability14.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.58432859911
AllCCS[M+H-H2O]+131.14132859911
AllCCS[M+Na]+140.92132859911
AllCCS[M+NH4]+139.72632859911
AllCCS[M-H]-125.56332859911
AllCCS[M+Na-2H]-126.28732859911
AllCCS[M+HCOO]-127.15132859911
DeepCCS[M+H]+130.27330932474
DeepCCS[M-H]-126.57330932474
DeepCCS[M-2H]-164.04230932474
DeepCCS[M+Na]+139.28830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.956 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.05 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1409.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid340.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid117.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid228.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid117.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid369.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid407.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)123.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid857.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid325.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1108.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid302.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate593.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA220.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water226.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2,3,4,5-tetrahydrodipicolinate 10V, Positive-QTOFsplash10-00di-0900000000-3bbcafe91a30720bb7362015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2,3,4,5-tetrahydrodipicolinate 20V, Positive-QTOFsplash10-00di-0900000000-1347c32500acf52bc79d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2,3,4,5-tetrahydrodipicolinate 40V, Positive-QTOFsplash10-0006-9100000000-c32da1dc7cc3fafb5fc02015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2,3,4,5-tetrahydrodipicolinate 10V, Negative-QTOFsplash10-014i-0900000000-643f36ee3510b74a2eb32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2,3,4,5-tetrahydrodipicolinate 20V, Negative-QTOFsplash10-014i-1900000000-d8305875fe20207dff592015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2,3,4,5-tetrahydrodipicolinate 40V, Negative-QTOFsplash10-001l-9300000000-36365a0fe19d6e926f922015-09-15Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart 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 IDFDB030154
KNApSAcK IDNot Available
Chemspider ID4574219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID11408
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 ReferencesNot Available