Hmdb loader

Showing metabocard for Pyroglutamine (HMDB0062558)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-03-23 04:24:35 UTC
Update Date2023-02-21 17:31:00 UTC
HMDB IDHMDB0062558
Secondary Accession Numbers
  • HMDB62558
Metabolite Identification
Common NamePyroglutamine
DescriptionPyroglutamine (CAS: 2353-44-8), 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. Pyroglutamine is considered to be soluble (in water) and acidic. Pyroglutamine has been identified in the human placenta (PMID: 32033212 ).
Structure
Data?1677000660
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062558 (Pyroglutamine)


  Mrv1652305052017412D          

  9  9  0  0  0  0            999 V2000
    0.2455    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    1.1045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4689    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    1.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  9  1  6  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
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3D MOL for HMDB0062558 (Pyroglutamine)

HMDB0062558
     RDKit          3D
Pyroglutamine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1421    0.8065    0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.3497    0.5523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5600   -0.8780   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -1.2810   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.2674   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -0.5956    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    1.1249   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    1.4223    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.5283   -0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.4126    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.5603   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.1136    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.7187   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -1.7157    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -2.2158    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.5262   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.8802   -0.0858 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  1
  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 HMDB0062558 (Pyroglutamine)


  Mrv1652305052017412D          

  9  9  0  0  0  0            999 V2000
    0.2455    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    1.1045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4689    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9601    1.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  2  9  1  6  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062558

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@H]1CCC(=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)/t3-/m0/s1

> <INCHI_KEY>
NPWMTBZSRRLQNJ-VKHMYHEASA-N

> <FORMULA>
C5H8N2O2

> <MOLECULAR_WEIGHT>
128.131

> <EXACT_MASS>
128.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.066753635700708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-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>
30.032100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-aminopiperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062558 (Pyroglutamine)

HMDB0062558
     RDKit          3D
Pyroglutamine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.1421    0.8065    0.4072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.3497    0.5523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5600   -0.8780   -0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -1.2810   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.2674   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -0.5956    0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    1.1249   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    1.4223    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    2.5283   -0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964    0.4126    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.5603   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.1136    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -0.7187   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -1.7157    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -2.2158    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -1.5262   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.8802   -0.0858 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  1
  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 HMDB0062558 (Pyroglutamine)

HEADER    PROTEIN                                 05-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-20         0                                  
HETATM    1  C   UNK     0       0.458   2.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.875   2.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.875   0.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.458  -0.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.792   0.521   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.792   2.062   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       0.458   4.372   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.126  -0.248   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.209   2.832   0.000  0.00  0.00           N+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0062558 (Pyroglutamine)

COMPND    HMDB0062558
HETATM    1  N1  UNL     1      -2.142   0.806   0.407  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.782   0.350   0.552  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.560  -0.878  -0.265  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.865  -1.281  -0.418  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.842  -0.267  -0.019  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.007  -0.596   0.352  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.497   1.125  -0.039  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.103   1.422   0.010  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.311   2.528  -0.387  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.696   0.413   1.210  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.542   0.560  -0.520  1.00  0.00           H  
HETATM   12  H3  UNL     1      -0.513   0.114   1.603  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.027  -0.719  -1.272  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.129  -1.716   0.218  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.104  -2.216   0.154  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.069  -1.526  -1.501  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.216   1.880  -0.086  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 HMDB0062558 (Pyroglutamine)

N[C@H]1CCC(=O)NC1=O
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INCHI for HMDB0062558 (Pyroglutamine)

InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(3S)-3-Amino-2,6-piperidinedioneHMDB
(3S)-3-Aminohexahydro-2,6-pyridinedioneHMDB
(3S)-3-Aminopiperidine-2,6-dioneHMDB
3-Amino-2,6-dioxopiperidineHMDB
3-Amino-2,6-piperidinedioneHMDB
3-AminoglutarimideHMDB
3-Aminopiperidine-2,6-dioneHMDB
Glutamic acid imideHMDB
GlutamimideHMDB
alpha-AminoglutarimideHMDB
Α-aminoglutarimideHMDB
Chemical FormulaC5H8N2O2
Average Molecular Weight128.131
Monoisotopic Molecular Weight128.058577506
IUPAC Name(3S)-3-aminopiperidine-2,6-dione
Traditional Name(3S)-3-aminopiperidine-2,6-dione
CAS Registry Number29883-25-8
SMILES
N[C@H]1CCC(=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)/t3-/m0/s1
InChI KeyNPWMTBZSRRLQNJ-VKHMYHEASA-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
  • Organic nitrogen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility259 g/lALOGPS
LogP-1.59ALOGPS
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
DeepCCS[M+H]+118.83830932474
DeepCCS[M-H]-115.08230932474
DeepCCS[M-2H]-151.91930932474
DeepCCS[M+Na]+127.39530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyroglutamineN[C@H]1CCC(=O)NC1=O2561.9Standard polar33892256
PyroglutamineN[C@H]1CCC(=O)NC1=O1378.9Standard non polar33892256
PyroglutamineN[C@H]1CCC(=O)NC1=O1355.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyroglutamine,1TMS,isomer #1C[Si](C)(C)N[C@H]1CCC(=O)NC1=O1511.9Semi standard non polar33892256
Pyroglutamine,1TMS,isomer #1C[Si](C)(C)N[C@H]1CCC(=O)NC1=O1535.1Standard non polar33892256
Pyroglutamine,1TMS,isomer #1C[Si](C)(C)N[C@H]1CCC(=O)NC1=O2822.4Standard polar33892256
Pyroglutamine,1TMS,isomer #2C[Si](C)(C)N1C(=O)CC[C@H](N)C1=O1451.9Semi standard non polar33892256
Pyroglutamine,1TMS,isomer #2C[Si](C)(C)N1C(=O)CC[C@H](N)C1=O1391.8Standard non polar33892256
Pyroglutamine,1TMS,isomer #2C[Si](C)(C)N1C(=O)CC[C@H](N)C1=O2590.6Standard polar33892256
Pyroglutamine,2TMS,isomer #1C[Si](C)(C)N([C@H]1CCC(=O)NC1=O)[Si](C)(C)C1605.0Semi standard non polar33892256
Pyroglutamine,2TMS,isomer #1C[Si](C)(C)N([C@H]1CCC(=O)NC1=O)[Si](C)(C)C1764.3Standard non polar33892256
Pyroglutamine,2TMS,isomer #1C[Si](C)(C)N([C@H]1CCC(=O)NC1=O)[Si](C)(C)C2659.2Standard polar33892256
Pyroglutamine,2TMS,isomer #2C[Si](C)(C)N[C@H]1CCC(=O)N([Si](C)(C)C)C1=O1512.5Semi standard non polar33892256
Pyroglutamine,2TMS,isomer #2C[Si](C)(C)N[C@H]1CCC(=O)N([Si](C)(C)C)C1=O1598.3Standard non polar33892256
Pyroglutamine,2TMS,isomer #2C[Si](C)(C)N[C@H]1CCC(=O)N([Si](C)(C)C)C1=O2310.0Standard polar33892256
Pyroglutamine,3TMS,isomer #1C[Si](C)(C)N1C(=O)CC[C@H](N([Si](C)(C)C)[Si](C)(C)C)C1=O1607.1Semi standard non polar33892256
Pyroglutamine,3TMS,isomer #1C[Si](C)(C)N1C(=O)CC[C@H](N([Si](C)(C)C)[Si](C)(C)C)C1=O1791.5Standard non polar33892256
Pyroglutamine,3TMS,isomer #1C[Si](C)(C)N1C(=O)CC[C@H](N([Si](C)(C)C)[Si](C)(C)C)C1=O1991.1Standard polar33892256
Pyroglutamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@H]1CCC(=O)NC1=O1772.8Semi standard non polar33892256
Pyroglutamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@H]1CCC(=O)NC1=O1811.0Standard non polar33892256
Pyroglutamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@H]1CCC(=O)NC1=O2889.1Standard polar33892256
Pyroglutamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H](N)C1=O1703.0Semi standard non polar33892256
Pyroglutamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H](N)C1=O1658.7Standard non polar33892256
Pyroglutamine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H](N)C1=O2682.5Standard polar33892256
Pyroglutamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([C@H]1CCC(=O)NC1=O)[Si](C)(C)C(C)(C)C2076.6Semi standard non polar33892256
Pyroglutamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([C@H]1CCC(=O)NC1=O)[Si](C)(C)C(C)(C)C2225.3Standard non polar33892256
Pyroglutamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N([C@H]1CCC(=O)NC1=O)[Si](C)(C)C(C)(C)C2587.1Standard polar33892256
Pyroglutamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@H]1CCC(=O)N([Si](C)(C)C(C)(C)C)C1=O1975.6Semi standard non polar33892256
Pyroglutamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@H]1CCC(=O)N([Si](C)(C)C(C)(C)C)C1=O2093.0Standard non polar33892256
Pyroglutamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@H]1CCC(=O)N([Si](C)(C)C(C)(C)C)C1=O2274.4Standard polar33892256
Pyroglutamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2269.6Semi standard non polar33892256
Pyroglutamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2459.7Standard non polar33892256
Pyroglutamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H](N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O2228.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyroglutamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyroglutamine 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 - Pyroglutamine 10V, Positive-QTOFsplash10-004i-0900000000-aa6e270ef32f54b8f6382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamine 20V, Positive-QTOFsplash10-08i0-4900000000-90ecea5e09f13233e4602021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamine 40V, Positive-QTOFsplash10-0006-9000000000-afb1c6887d6398dc18902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamine 10V, Negative-QTOFsplash10-004i-2900000000-adb87a3c568530b4cd9d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamine 20V, Negative-QTOFsplash10-002f-9400000000-9c174d94cdc25eb9a59d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyroglutamine 40V, Negative-QTOFsplash10-0006-9000000000-8618561fa1ab375b39512021-09-24Wishart 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]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleAttachment loss  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease References
Attachment loss
  1. Liebsch C, Pitchika V, Pink C, Samietz S, Kastenmuller G, Artati A, Suhre K, Adamski J, Nauck M, Volzke H, Friedrich N, Kocher T, Holtfreter B, Pietzner M: The Saliva Metabolome in Association to Oral Health Status. J Dent Res. 2019 Jun;98(6):642-651. doi: 10.1177/0022034519842853. Epub 2019 Apr 26. [PubMed:31026179 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10156691
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11984188
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]