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Showing metabocard for (S)-3-(Azetidin-2-ylmethoxy)pyridine (HMDB0247721)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:47:33 UTC
Update Date2021-09-26 22:57:35 UTC
HMDB IDHMDB0247721
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-3-(Azetidin-2-ylmethoxy)pyridine
DescriptionCHEMBL190589 belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Based on a literature review very few articles have been published on CHEMBL190589. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-3-(azetidin-2-ylmethoxy)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-3-(Azetidin-2-ylmethoxy)pyridine 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 HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)


  Mrv1652309112102472D          

 12 13  0  0  0  0            999 V2000
    2.0123   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -3.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
  1  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)

HMDB0247721
     RDKit          3D
(S)-3-(Azetidin-2-ylmethoxy)pyridine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.2417    1.1084   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    1.1047    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.4572    1.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.1890    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.2369   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -0.8507   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.4698   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.8931   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.5376    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.9218    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    0.5089   -0.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.4522   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.6376   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    1.6261    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -0.7032    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -2.6006   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -1.3551   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.5046   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -0.9274    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.6818    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.5768    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    1.3371    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    0.7818   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.4371   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
 12  1  1  0
 11  8  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)


  Mrv1652309112102472D          

 12 13  0  0  0  0            999 V2000
    2.0123   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -3.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   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
  1  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247721

> <DATABASE_NAME>
hmdb

> <SMILES>
C(OC1=CN=CC=C1)C1CCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2

> <INCHI_KEY>
XKFMBGWHHBCWCD-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O

> <MOLECULAR_WEIGHT>
164.208

> <EXACT_MASS>
164.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.822033350547215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(azetidin-2-yl)methoxy]pyridine

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.18170057400000023

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.784037750828249

> <JCHEM_POLAR_SURFACE_AREA>
34.15

> <JCHEM_REFRACTIVITY>
45.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(azetidin-2-ylmethoxy)pyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)

HMDB0247721
     RDKit          3D
(S)-3-(Azetidin-2-ylmethoxy)pyridine
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.2417    1.1084   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    1.1047    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.4572    1.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.1890    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.2369   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -0.8507   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.4698   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.8931   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -0.5376    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.9218    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    0.5089   -0.7226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.4522   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.6376   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429    1.6261    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -0.7032    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -2.6006   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -1.3551   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -1.5046   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -0.9274    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -0.6818    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.5768    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    1.3371    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    0.7818   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    0.4371   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
 12  1  1  0
 11  8  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.756  -5.709   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.798   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.578  -5.709   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    1    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)

COMPND    HMDB0247721
HETATM    1  C1  UNL     1       3.242   1.108  -0.666  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.554   1.105   0.685  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.744   0.457   1.537  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.637  -0.189   1.118  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.246  -0.237  -0.223  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.192  -0.851  -0.618  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.870  -1.470  -1.017  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.150  -0.893  -0.404  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.100  -0.538   1.037  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.026   0.922   0.636  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.334   0.509  -0.723  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.117   0.452  -1.093  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.910   1.638  -1.334  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.443   1.626   1.003  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.019  -0.703   1.851  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.912  -2.601  -0.889  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.033  -1.355  -2.151  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.057  -1.505  -0.645  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.301  -0.927   1.660  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.066  -0.682   1.600  1.00  0.00           H  
HETATM   21  H9  UNL     1      -2.824   1.577   1.042  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.037   1.337   0.820  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.244   0.782  -1.103  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.849   0.437  -2.125  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4
CONECT    4    5   15
CONECT    5    6   12   12
CONECT    6    7
CONECT    7    8   16   17
CONECT    8    9   11   18
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   11   23
CONECT   12   24
END
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SMILES for HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)

C(OC1=CN=CC=C1)C1CCN1
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INCHI for HMDB0247721 ((S)-3-(Azetidin-2-ylmethoxy)pyridine)

InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(2-Azetidinylmethoxy)pyridineMeSH
Chemical FormulaC9H12N2O
Average Molecular Weight164.208
Monoisotopic Molecular Weight164.094963014
IUPAC Name3-[(azetidin-2-yl)methoxy]pyridine
Traditional Name3-(azetidin-2-ylmethoxy)pyridine
CAS Registry NumberNot Available
SMILES
C(OC1=CN=CC=C1)C1CCN1
InChI Identifier
InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2
InChI KeyXKFMBGWHHBCWCD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Pyridine
  • Heteroaromatic compound
  • Azetidine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP0.41ALOGPS
logP0.18ChemAxon
logS-0.33ALOGPS
pKa (Strongest Basic)9.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area34.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.66 m³·mol⁻¹ChemAxon
Polarizability17.82 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.10630932474
DeepCCS[M-H]-126.27830932474
DeepCCS[M-2H]-163.90730932474
DeepCCS[M+Na]+139.44530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(S)-3-(Azetidin-2-ylmethoxy)pyridineC(OC1=CN=CC=C1)C1CCN11983.6Standard polar33892256
(S)-3-(Azetidin-2-ylmethoxy)pyridineC(OC1=CN=CC=C1)C1CCN11425.5Standard non polar33892256
(S)-3-(Azetidin-2-ylmethoxy)pyridineC(OC1=CN=CC=C1)C1CCN11536.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-3-(Azetidin-2-ylmethoxy)pyridine,1TMS,isomer #1C[Si](C)(C)N1CCC1COC1=CC=CN=C11605.4Semi standard non polar33892256
(S)-3-(Azetidin-2-ylmethoxy)pyridine,1TMS,isomer #1C[Si](C)(C)N1CCC1COC1=CC=CN=C11621.1Standard non polar33892256
(S)-3-(Azetidin-2-ylmethoxy)pyridine,1TMS,isomer #1C[Si](C)(C)N1CCC1COC1=CC=CN=C12136.5Standard polar33892256
(S)-3-(Azetidin-2-ylmethoxy)pyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC1COC1=CC=CN=C11843.0Semi standard non polar33892256
(S)-3-(Azetidin-2-ylmethoxy)pyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC1COC1=CC=CN=C11845.6Standard non polar33892256
(S)-3-(Azetidin-2-ylmethoxy)pyridine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCC1COC1=CC=CN=C12317.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-3-(Azetidin-2-ylmethoxy)pyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9100000000-0cd0afbc7e85b65f1a062021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-3-(Azetidin-2-ylmethoxy)pyridine 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)-3-(Azetidin-2-ylmethoxy)pyridine 10V, Positive-QTOFsplash10-00di-9000000000-c4d72770498b4c6029492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-(Azetidin-2-ylmethoxy)pyridine 20V, Positive-QTOFsplash10-00dj-9000000000-124052d1497d6b074d092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-(Azetidin-2-ylmethoxy)pyridine 40V, Positive-QTOFsplash10-0002-9000000000-383c3f46eddb4a4b96ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-(Azetidin-2-ylmethoxy)pyridine 10V, Negative-QTOFsplash10-0006-9000000000-db99ee4bc172460759892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-(Azetidin-2-ylmethoxy)pyridine 20V, Negative-QTOFsplash10-0006-9000000000-70602d62de50e26979d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-3-(Azetidin-2-ylmethoxy)pyridine 40V, Negative-QTOFsplash10-00kf-9000000000-5e387224618de68bb9912021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 200 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, 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 NMR13C NMR Spectrum (1D, 400 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 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 NMR13C NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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 NMR13C NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID1886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1962
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. 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 ]