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Showing metabocard for Aziridine (HMDB0248809)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:15:33 UTC
Update Date2021-09-26 22:59:18 UTC
HMDB IDHMDB0248809
Secondary Accession NumbersNone
Metabolite Identification
Common NameAziridine
DescriptionGlucosidase, also known as dimethyleneimine or azacyclopropane, belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups. Glucosidase has been detected, but not quantified in, soy beans (Glycine max) and wild celeries (Apium graveolens). This could make glucosidase a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucosidase. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aziridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aziridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248809 (Aziridine)


  Mrv1652303202019012D          

  3  3  0  0  0  0            999 V2000
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    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
  1  3  1  0  0  0  0
M  END
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3D MOL for HMDB0248809 (Aziridine)

HMDB0248809
     RDKit          3D
Aziridine
  8  8  0  0  0  0  0  0  0  0999 V2000
    0.7425   -0.2479   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.2380    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.9087   -0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.2503    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.7836   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -0.8713   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.2910    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.7735    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
M  END
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3D SDF for HMDB0248809 (Aziridine)


  Mrv1652303202019012D          

  3  3  0  0  0  0            999 V2000
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    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
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248809

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN1

> <INCHI_IDENTIFIER>
InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2

> <INCHI_KEY>
NOWKCMXCCJGMRR-UHFFFAOYSA-N

> <FORMULA>
C2H5N

> <MOLECULAR_WEIGHT>
43.0678

> <EXACT_MASS>
43.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.899903295417076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aziridine

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-0.364403415

> <ALOGPS_LOGS>
1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.035344037839952

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
12.7244

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aziridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248809 (Aziridine)

HMDB0248809
     RDKit          3D
Aziridine
  8  8  0  0  0  0  0  0  0  0999 V2000
    0.7425   -0.2479   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.2380    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    0.9087   -0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.2503    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.7836   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   -0.8713   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -0.2910    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.7735    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  3  8  1  0
M  END
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PDB for HMDB0248809 (Aziridine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.325   0.325   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    6    0
END
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3D PDB for HMDB0248809 (Aziridine)

COMPND    HMDB0248809
HETATM    1  C1  UNL     1       0.743  -0.248  -0.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.769  -0.238   0.070  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.061   0.909  -0.414  1.00  0.00           N  
HETATM    4  H1  UNL     1       1.368  -0.250   0.812  1.00  0.00           H  
HETATM    5  H2  UNL     1       1.152  -0.784  -1.009  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.360  -0.871  -0.607  1.00  0.00           H  
HETATM    7  H4  UNL     1      -1.098  -0.291   1.136  1.00  0.00           H  
HETATM    8  H5  UNL     1       0.027   1.773   0.133  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    3    6    7
CONECT    3    8
END
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SMILES for HMDB0248809 (Aziridine)

C1CN1
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INCHI for HMDB0248809 (Aziridine)

InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AzacyclopropaneChEBI
DimethyleneimineChEBI
EIChEBI
EthyleneimineChEBI
EthylenimineChEBI
Aziridine, conjugate acidMeSH
Chemical FormulaC2H5N
Average Molecular Weight43.0678
Monoisotopic Molecular Weight43.042199165
IUPAC Nameaziridine
Traditional Nameaziridine
CAS Registry NumberNot Available
SMILES
C1CN1
InChI Identifier
InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2
InChI KeyNOWKCMXCCJGMRR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAziridines
Sub ClassNot Available
Direct ParentAziridines
Alternative Parents
Substituents
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Aziridine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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-1.1ALOGPS
logP-0.36ChemAxon
logS1.17ALOGPS
pKa (Strongest Basic)8.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.72 m³·mol⁻¹ChemAxon
Polarizability4.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+116.58830932474
DeepCCS[M-H]-114.70130932474
DeepCCS[M-2H]-150.01630932474
DeepCCS[M+Na]+124.35330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AziridineC1CN1886.9Standard polar33892256
AziridineC1CN1472.2Standard non polar33892256
AziridineC1CN1443.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aziridine,1TMS,isomer #1C[Si](C)(C)N1CC1719.7Semi standard non polar33892256
Aziridine,1TMS,isomer #1C[Si](C)(C)N1CC1732.8Standard non polar33892256
Aziridine,1TMS,isomer #1C[Si](C)(C)N1CC1965.2Standard polar33892256
Aziridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CC1944.6Semi standard non polar33892256
Aziridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CC1960.8Standard non polar33892256
Aziridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CC11156.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aziridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aziridine 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 - Aziridine 10V, Positive-QTOFsplash10-0006-9000000000-88d0fa60ecb1fdd4d5922016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 20V, Positive-QTOFsplash10-0006-9000000000-da24bc95f25456d865412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 40V, Positive-QTOFsplash10-002f-9000000000-a743ed93536e427ea0e52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 10V, Negative-QTOFsplash10-0006-9000000000-e69b8575d79834dc08002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 20V, Negative-QTOFsplash10-0006-9000000000-d63723f6af76aeac1f242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 40V, Negative-QTOFsplash10-0006-9000000000-6d29609ca27e1ce7c3b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 10V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 20V, Positive-QTOFsplash10-0006-9000000000-9cf36baccac69593c69f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 40V, Positive-QTOFsplash10-0006-9000000000-65d82120b6decd8ce3ac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 10V, Negative-QTOFsplash10-0006-9000000000-24de0ec09a27e39d66632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 20V, Negative-QTOFsplash10-0006-9000000000-24de0ec09a27e39d66632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aziridine 40V, Negative-QTOFsplash10-0006-9000000000-d2247bfdcb7c8df7e6b22021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003941
KNApSAcK IDNot Available
Chemspider ID8682
KEGG Compound IDC11687
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGlucosidases
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30969
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1309681
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]