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Showing metabocard for (3S)-3,6-Diaminohexanoate (HMDB0012114)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:19:26 UTC
Update Date2023-02-21 17:17:37 UTC
HMDB IDHMDB0012114
Secondary Accession Numbers
  • HMDB12114
Metabolite Identification
Common Name(3S)-3,6-Diaminohexanoate
Description(3S)-3,6-Diaminohexanoate, also known as L-beta-lysine, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom (3S)-3,6-Diaminohexanoate exists in all living organisms, ranging from bacteria to humans (3S)-3,6-Diaminohexanoate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make (3S)-3,6-diaminohexanoate a potential biomarker for the consumption of these foods (3S)-3,6-Diaminohexanoate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on (3S)-3,6-Diaminohexanoate.
Structure
Data?1676999857
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012114 ((3S)-3,6-Diaminohexanoate)


  Mrv0541 02241203392D          

 10  9  0  0  1  0            999 V2000
   19.6549   -9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549   -8.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   -9.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3694   -7.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3694   -8.1351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6549   -6.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404  -10.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0838   -8.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549   -6.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   -7.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0012114 ((3S)-3,6-Diaminohexanoate)

HMDB0012114
     RDKit          3D
(3S)-3,6-Diaminohexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.4048    0.2569    1.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.1399    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    0.9762   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.7050   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    0.3715   -0.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5959   -0.7992    0.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.1691   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.1599   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -0.3669   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -0.2608    1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    0.1310    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.2592    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.0572    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.4227    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.2600   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    1.8790    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.1116   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    1.5752   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    1.2178    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.7295    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.6897    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.7255   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    1.0013   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.0760    1.6184 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0012114 ((3S)-3,6-Diaminohexanoate)


  Mrv0541 02241203392D          

 10  9  0  0  1  0            999 V2000
   19.6549   -9.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549   -8.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   -9.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3694   -7.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3694   -8.1351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6549   -6.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404  -10.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0838   -8.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6549   -6.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   -7.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012114

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCC[C@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
QKEWQOJCHPFEAF-YFKPBYRVSA-N

> <FORMULA>
C6H14N2O2

> <MOLECULAR_WEIGHT>
146.1876

> <EXACT_MASS>
146.105527702

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.918845444954371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,6-diaminohexanoic acid

> <ALOGPS_LOGP>
-3.56

> <JCHEM_LOGP>
-3.6856497783945392

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.249857453142085

> <JCHEM_PKA_STRONGEST_BASIC>
10.70976217116247

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.8328

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3,6-diaminohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012114 ((3S)-3,6-Diaminohexanoate)

HMDB0012114
     RDKit          3D
(3S)-3,6-Diaminohexanoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.4048    0.2569    1.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.1399    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    0.9762   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    0.7050   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    0.3715   -0.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5959   -0.7992    0.5305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    0.1691   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384   -0.1599   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458   -0.3669   -0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -0.2608    1.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    0.1310    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.2592    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.0572    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.4227    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.2600   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    1.8790    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.1116   -1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    1.5752   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9630    1.2178    0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.7295    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.6897    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -0.7255   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029    1.0013   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    0.0760    1.6184 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  1
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0012114 ((3S)-3,6-Diaminohexanoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      36.689 -17.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.689 -15.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.355 -18.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.023 -13.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.023 -15.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.689 -12.876   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      35.355 -19.806   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      39.356 -15.956   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      36.689 -11.336   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      35.355 -13.646   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    8                                                  
CONECT    6    4    9   10                                                  
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0012114 ((3S)-3,6-Diaminohexanoate)

COMPND    HMDB0012114
HETATM    1  N1  UNL     1       3.405   0.257   1.315  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.184  -0.140   0.608  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.694   0.976  -0.265  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.478   0.705  -1.068  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.739   0.372  -0.268  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.596  -0.799   0.531  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.945   0.169  -1.171  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.138  -0.160  -0.351  1.00  0.00           C  
HETATM    9  O1  UNL     1      -4.246  -0.367  -0.949  1.00  0.00           O  
HETATM   10  O2  UNL     1      -3.149  -0.261   1.011  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.342   0.131   2.338  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.229  -0.259   0.955  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.417  -1.057   0.036  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.460  -0.423   1.420  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.521   1.260  -0.967  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.546   1.879   0.402  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.721  -0.112  -1.804  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.225   1.575  -1.725  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.963   1.218   0.429  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.916  -0.730   1.503  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.841  -1.690   0.059  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.706  -0.725  -1.798  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.103   1.001  -1.859  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.878   0.076   1.618  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    7   19
CONECT    6   20   21
CONECT    7    8   22   23
CONECT    8    9    9   10
CONECT   10   24
END
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SMILES for HMDB0012114 ((3S)-3,6-Diaminohexanoate)

NCCC[C@H](N)CC(O)=O
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INCHI for HMDB0012114 ((3S)-3,6-Diaminohexanoate)

InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-beta-LysineChEBI
L-b-LysineGenerator
L-Β-lysineGenerator
(3S)-3,6-Diaminohexanoic acidGenerator
3,6-diamino-HexanoateHMDB
3,6-diamino-Hexanoic acidHMDB
3,6-DiaminohexanoateHMDB
3,6-Diaminohexanoic acidHMDB
beta-LysineHMDB
beta-Lysine, (S)-isomerMeSH, HMDB
beta-Lysine, (R)-isomerMeSH, HMDB
(3S)-3,6-DiaminohexanoateChEBI
Chemical FormulaC6H14N2O2
Average Molecular Weight146.1876
Monoisotopic Molecular Weight146.105527702
IUPAC Name(3S)-3,6-diaminohexanoic acid
Traditional Name(3S)-3,6-diaminohexanoic acid
CAS Registry Number4299-56-3
SMILES
NCCC[C@H](N)CC(O)=O
InChI Identifier
InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
InChI KeyQKEWQOJCHPFEAF-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility99.3 g/LALOGPS
logP-3.6ALOGPS
logP-3.7ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)10.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.34 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.83 m³·mol⁻¹ChemAxon
Polarizability15.92 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]+133.56731661259
DarkChem[M-H]-131.47931661259
DeepCCS[M+H]+132.19430932474
DeepCCS[M-H]-128.47230932474
DeepCCS[M-2H]-165.3730932474
DeepCCS[M+Na]+140.84430932474
AllCCS[M+H]+133.532859911
AllCCS[M+H-H2O]+129.632859911
AllCCS[M+NH4]+137.232859911
AllCCS[M+Na]+138.332859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-132.532859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3S)-3,6-DiaminohexanoateNCCC[C@H](N)CC(O)=O2157.3Standard polar33892256
(3S)-3,6-DiaminohexanoateNCCC[C@H](N)CC(O)=O1466.5Standard non polar33892256
(3S)-3,6-DiaminohexanoateNCCC[C@H](N)CC(O)=O1448.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(3S)-3,6-Diaminohexanoate,1TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](N)CCCN1515.7Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,1TMS,isomer #2C[Si](C)(C)NCCC[C@H](N)CC(=O)O1638.3Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CCCN)CC(=O)O1592.1Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #1C[Si](C)(C)N[C@@H](CCCN)CC(=O)O[Si](C)(C)C1620.5Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #1C[Si](C)(C)N[C@@H](CCCN)CC(=O)O[Si](C)(C)C1723.1Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #1C[Si](C)(C)N[C@@H](CCCN)CC(=O)O[Si](C)(C)C2395.6Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #2C[Si](C)(C)NCCC[C@H](N)CC(=O)O[Si](C)(C)C1657.2Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #2C[Si](C)(C)NCCC[C@H](N)CC(=O)O[Si](C)(C)C1777.2Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #2C[Si](C)(C)NCCC[C@H](N)CC(=O)O[Si](C)(C)C2378.8Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #3C[Si](C)(C)NCCC[C@@H](CC(=O)O)N[Si](C)(C)C1743.9Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #3C[Si](C)(C)NCCC[C@@H](CC(=O)O)N[Si](C)(C)C1796.8Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #3C[Si](C)(C)NCCC[C@@H](CC(=O)O)N[Si](C)(C)C2175.2Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #4C[Si](C)(C)N(CCC[C@H](N)CC(=O)O)[Si](C)(C)C1841.4Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #4C[Si](C)(C)N(CCC[C@H](N)CC(=O)O)[Si](C)(C)C1779.0Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #4C[Si](C)(C)N(CCC[C@H](N)CC(=O)O)[Si](C)(C)C2522.7Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CCCN)CC(=O)O)[Si](C)(C)C1750.2Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CCCN)CC(=O)O)[Si](C)(C)C1696.1Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CCCN)CC(=O)O)[Si](C)(C)C2531.5Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #1C[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1742.7Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #1C[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1901.6Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #1C[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1938.8Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@H](CCCN)N([Si](C)(C)C)[Si](C)(C)C1787.6Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@H](CCCN)N([Si](C)(C)C)[Si](C)(C)C1829.5Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@H](CCCN)N([Si](C)(C)C)[Si](C)(C)C2283.9Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](N)CCCN([Si](C)(C)C)[Si](C)(C)C1866.9Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](N)CCCN([Si](C)(C)C)[Si](C)(C)C1919.0Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](N)CCCN([Si](C)(C)C)[Si](C)(C)C2287.2Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)CC(=O)O1918.4Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)CC(=O)O1921.1Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)CC(=O)O2077.6Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #5C[Si](C)(C)NCCC[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1891.0Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #5C[Si](C)(C)NCCC[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1893.2Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TMS,isomer #5C[Si](C)(C)NCCC[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2070.7Standard polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)CC(=O)O[Si](C)(C)C1925.7Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)CC(=O)O[Si](C)(C)C1993.6Standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C)[Si](C)(C)C)CC(=O)O[Si](C)(C)C1907.2Standard polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #2C[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1897.0Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #2C[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1985.9Standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #2C[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1895.8Standard polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #3C[Si](C)(C)N(CCC[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2090.7Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #3C[Si](C)(C)N(CCC[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2013.6Standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TMS,isomer #3C[Si](C)(C)N(CCC[C@@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2010.1Standard polar33892256
(3S)-3,6-Diaminohexanoate,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2141.0Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2082.9Standard non polar33892256
(3S)-3,6-Diaminohexanoate,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](CCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1881.4Standard polar33892256
(3S)-3,6-Diaminohexanoate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](N)CCCN1743.6Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC[C@H](N)CC(=O)O1885.2Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CCCN)CC(=O)O1836.8Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCCN)CC(=O)O[Si](C)(C)C(C)(C)C2106.6Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCCN)CC(=O)O[Si](C)(C)C(C)(C)C2099.5Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCCN)CC(=O)O[Si](C)(C)C(C)(C)C2418.2Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C2133.2Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C2147.7Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC[C@H](N)CC(=O)O[Si](C)(C)C(C)(C)C2424.7Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C2218.3Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C2147.5Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O)N[Si](C)(C)C(C)(C)C2276.3Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC[C@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C2253.0Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC[C@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C2159.3Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CCC[C@H](N)CC(=O)O)[Si](C)(C)C(C)(C)C2485.3Standard polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CCCN)CC(=O)O)[Si](C)(C)C(C)(C)C2184.7Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CCCN)CC(=O)O)[Si](C)(C)C(C)(C)C2113.2Standard non polar33892256
(3S)-3,6-Diaminohexanoate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CCCN)CC(=O)O)[Si](C)(C)C(C)(C)C2470.0Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2425.2Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2400.6Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2271.8Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2472.3Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2390.6Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2421.6Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2528.9Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2463.3Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](N)CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2442.8Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)O2582.6Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)O2440.7Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)O2338.9Standard polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2587.3Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2423.9Standard non polar33892256
(3S)-3,6-Diaminohexanoate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2328.2Standard polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C2806.7Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C2671.7Standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C2352.1Standard polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2806.3Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2660.6Standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NCCC[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2338.0Standard polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2914.1Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2703.0Standard non polar33892256
(3S)-3,6-Diaminohexanoate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(CCC[C@@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2374.5Standard polar33892256
(3S)-3,6-Diaminohexanoate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3158.8Semi standard non polar33892256
(3S)-3,6-Diaminohexanoate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2908.9Standard non polar33892256
(3S)-3,6-Diaminohexanoate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2403.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3S)-3,6-Diaminohexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0019-9000000000-c2fa569eebb47272eac22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3S)-3,6-Diaminohexanoate GC-MS (1 TMS) - 70eV, Positivesplash10-000i-9300000000-91919efaa4ef296a7f912017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (3S)-3,6-Diaminohexanoate 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 - (3S)-3,6-Diaminohexanoate 10V, Positive-QTOFsplash10-01u1-0900000000-31a9427608c2c6cf8b042017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 20V, Positive-QTOFsplash10-03l9-9800000000-d4feb79f2b543205da992017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 40V, Positive-QTOFsplash10-06rx-9100000000-1158f9496e25542a58722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 10V, Negative-QTOFsplash10-0002-0900000000-1f6f09131fc1c91f40932017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 20V, Negative-QTOFsplash10-0ufs-1900000000-78587fc95e1f63ca29c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 40V, Negative-QTOFsplash10-053u-9200000000-54c2d56a2e87e0c4136e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 10V, Negative-QTOFsplash10-0002-0900000000-bf252d7082ff28c20a002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 20V, Negative-QTOFsplash10-0002-2900000000-956c016091d949aac7572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 40V, Negative-QTOFsplash10-0006-9200000000-32e93f858956979e9b602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 10V, Positive-QTOFsplash10-001i-5900000000-d9f2e0d99f1cd7df0f8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 20V, Positive-QTOFsplash10-0089-9400000000-b3d11116f87261e17fbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3S)-3,6-Diaminohexanoate 40V, Positive-QTOFsplash10-00di-9000000000-edacf9231875232c41b42021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB028778
KNApSAcK IDNot Available
Chemspider ID388530
KEGG Compound IDC01142
BioCyc IDCPD-9366
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439417
PDB IDKBE
ChEBI ID15613
Food Biomarker OntologyNot Available
VMH ID36DAHX
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available