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Showing metabocard for 3-Aminopiperidine-2,6-dione (HMDB0242134)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-08-27 00:58:37 UTC
Update Date2021-09-14 15:29:55 UTC
HMDB IDHMDB0242134
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Aminopiperidine-2,6-dione
Description3-Aminopiperidine-2,6-dione, also known as alpha-aminoglutarimide or 3-amino-1,6-dioxopiperidine, 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. Based on a literature review very few articles have been published on 3-Aminopiperidine-2,6-dione.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242134 (3-Aminopiperidine-2,6-dione)

      
  Mrv1652311281718422D          

  9  9  0  0  0  0            999 V2000
 2500.0020 2501.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5690 2500.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4309 2498.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0020 2500.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2875 2500.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2875 2499.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0020 2498.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7165 2499.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7165 2500.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8  3  2  0  0  0  0
  5  2  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
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3D MOL for HMDB0242134 (3-Aminopiperidine-2,6-dione)

HMDB0242134
     RDKit          3D
3-Aminopiperidine-2,6-dione
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2285    0.4883   -0.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.2123   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -0.8624    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -1.3608    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.2090    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -0.3434    0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.1433    0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.3837   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.5261   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -0.2975   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    1.4199   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.1415   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -1.6364    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.3840    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -2.1479    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -1.7423   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.9517    0.5333 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0242134 (3-Aminopiperidine-2,6-dione)

      
  Mrv1652311281718422D          

  9  9  0  0  0  0            999 V2000
 2500.0020 2501.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5690 2500.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4309 2498.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0020 2500.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2875 2500.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2875 2499.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0020 2498.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7165 2499.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7165 2500.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8  3  2  0  0  0  0
  5  2  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242134

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)

> <INCHI_KEY>
NPWMTBZSRRLQNJ-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O2

> <MOLECULAR_WEIGHT>
128.131

> <EXACT_MASS>
128.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.072093068279564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopiperidine-2,6-dione

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-1.5268506133333333

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.622134907298863

> <JCHEM_PKA_STRONGEST_BASIC>
6.71184693973515

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
30.0321

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopiperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242134 (3-Aminopiperidine-2,6-dione)

HMDB0242134
     RDKit          3D
3-Aminopiperidine-2,6-dione
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2285    0.4883   -0.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.2123   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -0.8624    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -1.3608    0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.2090    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -0.3434    0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.1433    0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.3837   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.5261   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -0.2975   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    1.4199   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.1415   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -1.6364    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783   -0.3840    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -2.1479    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -1.7423   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.9517    0.5333 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0242134 (3-Aminopiperidine-2,6-dione)

HEADER    PROTEIN                                 28-NOV-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-NOV-17         0                                  
HETATM    1  O   UNK     0    4666.6704668.976   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0    4663.9954667.440   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0    4669.3384664.356   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    4666.6704667.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4665.3374666.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4665.3374665.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4666.6704664.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4668.0044665.128   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    4668.0044666.668   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    5    9    1                                                  
CONECT    5    4    6    2                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    4    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0242134 (3-Aminopiperidine-2,6-dione)

COMPND    HMDB0242134
HETATM    1  N1  UNL     1      -2.229   0.488  -0.464  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.816   0.212  -0.458  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.485  -0.862   0.583  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.913  -1.361   0.238  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.851  -0.209   0.271  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.099  -0.343   0.299  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.344   1.143   0.273  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.000   1.384  -0.082  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.494   2.526  -0.083  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.700  -0.298  -0.961  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.397   1.420  -0.894  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.440  -0.141  -1.458  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.243  -1.636   0.479  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.478  -0.384   1.590  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.248  -2.148   0.947  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.867  -1.742  -0.814  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.960   1.952   0.533  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    8   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6    6    7
CONECT    7    8   17
CONECT    8    9    9
END
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SMILES for HMDB0242134 (3-Aminopiperidine-2,6-dione)

NC1CCC(=O)NC1=O
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INCHI for HMDB0242134 (3-Aminopiperidine-2,6-dione)

InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Amino-1,6-dioxopiperidineChEBI
3-Amino-2,6-piperidinedioneChEBI
3-AminoglutarimideChEBI
alpha-AminoglutarimideChEBI
a-AminoglutarimideGenerator
Α-aminoglutarimideGenerator
2-Amino-glutarimideHMDB
GlutamimideHMDB
Chemical FormulaC5H8N2O2
Average Molecular Weight128.131
Monoisotopic Molecular Weight128.058577506
IUPAC Name3-aminopiperidine-2,6-dione
Traditional Name3-aminopiperidine-2,6-dione
CAS Registry NumberNot Available
SMILES
NC1CCC(=O)NC1=O
InChI Identifier
InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)
InChI KeyNPWMTBZSRRLQNJ-UHFFFAOYSA-N
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
  • Piperidinedione
  • 3-aminopiperidine
  • Delta-lactam
  • Piperidinone
  • Piperidine
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Lactam
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organooxygen compound
  • Primary amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.6ALOGPS
logP-1.5ChemAxon
logS0.3ALOGPS
pKa (Strongest Acidic)11.62ChemAxon
pKa (Strongest Basic)6.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.03 m³·mol⁻¹ChemAxon
Polarizability12.07 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
DarkChem[M+H]+127.45731661259
DarkChem[M-H]-121.99131661259
DeepCCS[M+H]+128.65730932474
DeepCCS[M-H]-125.88930932474
DeepCCS[M-2H]-161.99730932474
DeepCCS[M+Na]+137.16530932474
AllCCS[M+H]+127.432859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-121.432859911
AllCCS[M+Na-2H]-123.432859911
AllCCS[M+HCOO]-125.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Aminopiperidine-2,6-dioneNC1CCC(=O)NC1=O2613.7Standard polar33892256
3-Aminopiperidine-2,6-dioneNC1CCC(=O)NC1=O1322.1Standard non polar33892256
3-Aminopiperidine-2,6-dioneNC1CCC(=O)NC1=O1375.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Aminopiperidine-2,6-dione,1TMS,isomer #1C[Si](C)(C)NC1CCC(=O)NC1=O1536.5Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,1TMS,isomer #1C[Si](C)(C)NC1CCC(=O)NC1=O1499.2Standard non polar33892256
3-Aminopiperidine-2,6-dione,1TMS,isomer #1C[Si](C)(C)NC1CCC(=O)NC1=O2732.7Standard polar33892256
3-Aminopiperidine-2,6-dione,1TMS,isomer #2C[Si](C)(C)N1C(=O)CCC(N)C1=O1448.5Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,1TMS,isomer #2C[Si](C)(C)N1C(=O)CCC(N)C1=O1367.7Standard non polar33892256
3-Aminopiperidine-2,6-dione,1TMS,isomer #2C[Si](C)(C)N1C(=O)CCC(N)C1=O2567.2Standard polar33892256
3-Aminopiperidine-2,6-dione,2TMS,isomer #1C[Si](C)(C)N(C1CCC(=O)NC1=O)[Si](C)(C)C1664.2Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,2TMS,isomer #1C[Si](C)(C)N(C1CCC(=O)NC1=O)[Si](C)(C)C1746.5Standard non polar33892256
3-Aminopiperidine-2,6-dione,2TMS,isomer #1C[Si](C)(C)N(C1CCC(=O)NC1=O)[Si](C)(C)C2582.8Standard polar33892256
3-Aminopiperidine-2,6-dione,2TMS,isomer #2C[Si](C)(C)NC1CCC(=O)N([Si](C)(C)C)C1=O1521.1Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,2TMS,isomer #2C[Si](C)(C)NC1CCC(=O)N([Si](C)(C)C)C1=O1569.8Standard non polar33892256
3-Aminopiperidine-2,6-dione,2TMS,isomer #2C[Si](C)(C)NC1CCC(=O)N([Si](C)(C)C)C1=O2249.0Standard polar33892256
3-Aminopiperidine-2,6-dione,3TMS,isomer #1C[Si](C)(C)N1C(=O)CCC(N([Si](C)(C)C)[Si](C)(C)C)C1=O1637.5Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,3TMS,isomer #1C[Si](C)(C)N1C(=O)CCC(N([Si](C)(C)C)[Si](C)(C)C)C1=O1775.6Standard non polar33892256
3-Aminopiperidine-2,6-dione,3TMS,isomer #1C[Si](C)(C)N1C(=O)CCC(N([Si](C)(C)C)[Si](C)(C)C)C1=O1970.2Standard polar33892256
3-Aminopiperidine-2,6-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCC(=O)NC1=O1802.8Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCC(=O)NC1=O1764.9Standard non polar33892256
3-Aminopiperidine-2,6-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1CCC(=O)NC1=O2850.1Standard polar33892256
3-Aminopiperidine-2,6-dione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CCC(N)C1=O1696.9Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CCC(N)C1=O1628.5Standard non polar33892256
3-Aminopiperidine-2,6-dione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CCC(N)C1=O2656.6Standard polar33892256
3-Aminopiperidine-2,6-dione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCC(=O)NC1=O)[Si](C)(C)C(C)(C)C2112.5Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCC(=O)NC1=O)[Si](C)(C)C(C)(C)C2192.6Standard non polar33892256
3-Aminopiperidine-2,6-dione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1CCC(=O)NC1=O)[Si](C)(C)C(C)(C)C2562.6Standard polar33892256
3-Aminopiperidine-2,6-dione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1CCC(=O)N([Si](C)(C)C(C)(C)C)C1=O1984.5Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1CCC(=O)N([Si](C)(C)C(C)(C)C)C1=O2068.8Standard non polar33892256
3-Aminopiperidine-2,6-dione,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1CCC(=O)N([Si](C)(C)C(C)(C)C)C1=O2257.9Standard polar33892256
3-Aminopiperidine-2,6-dione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2292.7Semi standard non polar33892256
3-Aminopiperidine-2,6-dione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2450.5Standard non polar33892256
3-Aminopiperidine-2,6-dione,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2222.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopiperidine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-d79bff674985245a403f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopiperidine-2,6-dione GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9200000000-775703291a3a43bea9162017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Aminopiperidine-2,6-dione 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 - 3-Aminopiperidine-2,6-dione 10V, Positive-QTOFsplash10-004i-0900000000-144feb423ad914f3d30b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 20V, Positive-QTOFsplash10-0imi-3900000000-ffa567bdba2b2f5a499d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 40V, Positive-QTOFsplash10-052f-9100000000-7c63d1875c7809ada0282017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 10V, Negative-QTOFsplash10-004i-0900000000-b2b3f2c41743f81881d02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 20V, Negative-QTOFsplash10-056r-3900000000-ccf73fb30336b9da1f7e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 40V, Negative-QTOFsplash10-06r6-9300000000-33b66b2b6242a7dacbd72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 10V, Positive-QTOFsplash10-004i-0900000000-aa6e270ef32f54b8f6382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 20V, Positive-QTOFsplash10-08i0-4900000000-90ecea5e09f13233e4602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 40V, Positive-QTOFsplash10-0006-9000000000-afb1c6887d6398dc18902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 10V, Negative-QTOFsplash10-004i-2900000000-adb87a3c568530b4cd9d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 20V, Negative-QTOFsplash10-002f-9400000000-9c174d94cdc25eb9a59d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Aminopiperidine-2,6-dione 40V, Negative-QTOFsplash10-0006-9000000000-8618561fa1ab375b39512021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID118562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134508
PDB IDNot Available
ChEBI ID133469
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]