Hmdb loader

Showing metabocard for (S)-5-Amino-3-oxohexanoate (HMDB0012131)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:19:44 UTC
Update Date2023-02-21 17:17:38 UTC
HMDB IDHMDB0012131
Secondary Accession Numbers
  • HMDB12131
Metabolite Identification
Common Name(S)-5-Amino-3-oxohexanoate
Description(S)-5-Amino-3-oxohexanoate is an intermediate in lysine degradation. L-Lysine is an essential amino acid that is a necessary building block for all protein in the body and It plays a major role in calcium absorption; building muscle protein; recovering from surgery or sports injuries; and the body's production of hormones, enzymes, and antibodies. In lysine degradation pathway, (S)-5-Amino-3-oxohexanoate is a substrate for the enzyme L-erythro-3,5-diaminohexanoate dehydrogenase (EC 1.4.1.11) and can be generated from L-erythro-3,5-Diaminohexanoate.
Structure
Data?1676999858
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)


  Mrv0541 02241203462D          

 10  9  0  0  1  0            999 V2000
   14.5679  -12.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -11.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3929  -12.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6303  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6303  -10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -13.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -12.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   -9.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -10.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

HMDB0012131
     RDKit          3D
(S)-5-Amino-3-oxohexanoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.9306   -0.3812    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.0369    0.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4154    1.4224    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.5803   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.1900    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.4626    1.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -0.6253   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -0.1126    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.7282    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.0205   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.4405    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -1.2821    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.5888   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.3763    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    1.6986   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    1.8696    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -0.1169   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.6769   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.2536   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.7545   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    1.7896   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)


  Mrv0541 02241203462D          

 10  9  0  0  1  0            999 V2000
   14.5679  -12.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -11.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3929  -12.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6303  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6303  -10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -13.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -12.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   -9.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -10.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012131

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
FAASBXNEOGMQHS-BYPYZUCNSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.244018502988348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-amino-3-oxohexanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.5354565104937414

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.343774847547579

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.078848716633465

> <JCHEM_PKA_STRONGEST_BASIC>
9.890138246532258

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
35.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-5-amino-3-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

HMDB0012131
     RDKit          3D
(S)-5-Amino-3-oxohexanoate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.9306   -0.3812    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -0.0369    0.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4154    1.4224    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673   -0.5803   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.1900    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.4626    1.2098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074   -0.6253   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -0.1126    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.7282    1.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.0205   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.4405    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -1.2821    0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -0.5888   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -0.3763    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    1.6986   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023    1.8696    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -0.1169   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998   -1.6769   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.2536   -1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -1.7545   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    1.7896   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
Download

PDB for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

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      27.193 -23.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.503 -22.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.813 -21.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.733 -23.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.043 -22.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.043 -19.949   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      29.503 -25.283   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      31.813 -23.949   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.813 -18.615   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.503 -19.949   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    2    3    8                                                  
CONECT    6    3    9   10                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

COMPND    HMDB0012131
HETATM    1  C1  UNL     1      -2.931  -0.381   0.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.538  -0.037   0.514  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.415   1.422   0.517  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.467  -0.580  -0.375  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.861  -0.190   0.192  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.931   0.463   1.210  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.107  -0.625  -0.529  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.266  -0.113   0.228  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.634  -0.728   1.253  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.936   1.020  -0.176  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.623   0.441   0.289  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.298  -1.282   0.555  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.924  -0.589  -1.064  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.457  -0.376   1.553  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.327   1.699  -0.497  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.302   1.870   0.867  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.551  -0.117  -1.376  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.500  -1.677  -0.471  1.00  0.00           H  
HETATM   19  H9  UNL     1       2.066  -0.254  -1.569  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.090  -1.755  -0.494  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.442   1.790  -0.645  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16
CONECT    4    5   17   18
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9    9   10
CONECT   10   21
END
Download

SMILES for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

C[C@H](N)CC(=O)CC(O)=O
Download

INCHI for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-5-Amino-3-oxohexanoic acidGenerator
(S)-5-amino-3-oxo-Hexanoic acidChEBI, HMDB
(S)-5-amino-3-oxo-HexanoateGenerator, HMDB
3-keto-5-AminohexanoateHMDB, MeSH
3-keto-5-Aminohexanoic acidHMDB
5-amino-3-OxohexanoateHMDB
5-amino-3-Oxohexanoic acidHMDB
(S)-5-Amino-3-oxohexanoateChEBI
3-oxo-5S-Amino-hexanoateGenerator, HMDB
Chemical FormulaC6H11NO3
Average Molecular Weight145.1564
Monoisotopic Molecular Weight145.073893223
IUPAC Name(5S)-5-amino-3-oxohexanoic acid
Traditional Name(S)-5-amino-3-oxohexanoic acid
CAS Registry Number19355-90-9
SMILES
C[C@H](N)CC(=O)CC(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
InChI KeyFAASBXNEOGMQHS-BYPYZUCNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Amino fatty acid
  • Beta-keto acid
  • Beta-aminoketone
  • Beta-hydroxy ketone
  • 1,3-dicarbonyl compound
  • Fatty acyl
  • Amino acid or derivatives
  • Amino acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organooxygen compound
  • Primary amine
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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 Solubility64.3 g/LALOGPS
logP-2.4ALOGPS
logP-2.5ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)9.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.02 m³·mol⁻¹ChemAxon
Polarizability14.24 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]+132.87231661259
DarkChem[M-H]-128.58331661259
DeepCCS[M+H]+132.50130932474
DeepCCS[M-H]-128.67330932474
DeepCCS[M-2H]-165.98230932474
DeepCCS[M+Na]+141.52230932474
AllCCS[M+H]+133.832859911
AllCCS[M+H-H2O]+129.832859911
AllCCS[M+NH4]+137.632859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-129.632859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-134.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-5-Amino-3-oxohexanoateC[C@H](N)CC(=O)CC(O)=O2395.9Standard polar33892256
(S)-5-Amino-3-oxohexanoateC[C@H](N)CC(=O)CC(O)=O1295.0Standard non polar33892256
(S)-5-Amino-3-oxohexanoateC[C@H](N)CC(=O)CC(O)=O1323.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #1C[C@H](N)CC(=O)CC(=O)O[Si](C)(C)C1371.9Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #2C[C@H](N)CC(=CC(=O)O)O[Si](C)(C)C1535.7Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #3C[C@H](N)C=C(CC(=O)O)O[Si](C)(C)C1488.8Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #4C[C@@H](CC(=O)CC(=O)O)N[Si](C)(C)C1412.3Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #1C[C@H](N)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1551.2Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #1C[C@H](N)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1627.8Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #1C[C@H](N)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1987.3Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #2C[C@H](N)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1513.7Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #2C[C@H](N)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C1596.6Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #2C[C@H](N)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C2113.3Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1507.4Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1575.4Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C1787.5Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C1645.4Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C1658.6Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C1972.8Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C1616.6Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C1619.6Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C1905.3Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #6C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1602.4Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #6C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1608.6Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #6C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C1970.6Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C1656.5Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C1724.2Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C1686.6Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C1643.3Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C1663.1Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C1710.6Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1695.2Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1663.9Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1759.3Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1812.6Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1751.3Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1912.4Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1744.5Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1720.2Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1860.1Standard polar33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1825.6Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1810.8Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1671.4Standard polar33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1789.0Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1765.0Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1689.0Standard polar33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #1C[C@H](N)CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C1598.0Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #2C[C@H](N)CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C1768.0Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #3C[C@H](N)C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C1719.8Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #4C[C@@H](CC(=O)CC(=O)O)N[Si](C)(C)C(C)(C)C1673.0Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #1C[C@H](N)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1944.5Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #1C[C@H](N)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2041.1Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #1C[C@H](N)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2134.8Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #2C[C@H](N)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1931.1Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #2C[C@H](N)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2005.4Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #2C[C@H](N)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2203.2Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1961.8Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1965.5Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2009.6Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2119.0Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2055.9Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2128.9Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2060.6Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C1987.1Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2092.1Standard polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #6C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2064.8Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #6C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2026.5Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #6C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2088.9Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2272.5Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2277.6Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2088.3Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2289.1Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2222.7Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C2102.0Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2339.2Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2277.8Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #3C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2099.0Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2479.2Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2364.7Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #4C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2185.7Standard polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2394.4Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2298.2Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #5C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2156.1Standard polar33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2654.4Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2532.2Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #1C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2143.2Standard polar33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2633.0Semi standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2516.7Standard non polar33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #2C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2151.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-5-Amino-3-oxohexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-20dcfb8c82914360959f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-5-Amino-3-oxohexanoate GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9200000000-0b4e7dce6d4b3415d8102017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-5-Amino-3-oxohexanoate 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 - (S)-5-Amino-3-oxohexanoate 10V, Positive-QTOFsplash10-004i-0900000000-647a4d71b859e9149fa62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Positive-QTOFsplash10-01si-7900000000-b872446fb7667da8fe0a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Positive-QTOFsplash10-0536-9000000000-f7d2b08ae616d91d44982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 10V, Negative-QTOFsplash10-0f6x-1900000000-47c0d74218b3c887510c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Negative-QTOFsplash10-0pc0-9700000000-e69de737544fcd2a1e422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Negative-QTOFsplash10-0a5c-9000000000-282c949c80504b9665df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 10V, Positive-QTOFsplash10-0006-9000000000-3488045e8c48efbb95a22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Positive-QTOFsplash10-001l-9100000000-252cfe81eeba70994bf12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Positive-QTOFsplash10-0006-9000000000-870e840a802cc02bcdda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 10V, Negative-QTOFsplash10-0f6x-3900000000-684df40c184923b6c9142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Negative-QTOFsplash10-0a4i-9000000000-b8a79957376cd49ecd712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Negative-QTOFsplash10-00kf-9000000000-e8b69936e288a62436f82021-09-24Wishart 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 IDFDB028795
KNApSAcK IDNot Available
Chemspider ID389084
KEGG Compound IDC03656
BioCyc IDCPD-159
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440077
PDB IDKMH
ChEBI ID27713
Food Biomarker OntologyNot Available
VMH ID5A3OHEX
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available