Hmdb loader

Showing metabocard for Oxotremorine (HMDB0256004)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:14:06 UTC
Update Date2021-09-26 23:11:21 UTC
HMDB IDHMDB0256004
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxotremorine
DescriptionOxotremorine belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review a significant number of articles have been published on Oxotremorine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxotremorine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxotremorine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256004 (Oxotremorine)


  Mrv1652309112118142D          

 15 16  0  0  0  0            999 V2000
    4.3448   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -2.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.8131    0.0000 O   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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256004 (Oxotremorine)

HMDB0256004
     RDKit          3D
Oxotremorine
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.9426    2.2668    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    1.3779    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.9803    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.4248   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -0.6782   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    0.5735   -0.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.8818   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    0.3899   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.0117    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.5169    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -0.6722    0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.1606    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -0.9653   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    0.2367   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.5102   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.9896    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    1.6791   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -1.1226    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -0.5605   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -1.5028   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.9245   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    1.9641   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.3823   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.1604    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -1.5037    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.2441    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -0.5757    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -1.8630   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   -0.8449    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    1.0974   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.0366   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.6078   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    1.4372    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6  2  1  0
 15 11  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END
Download

3D SDF for HMDB0256004 (Oxotremorine)


  Mrv1652309112118142D          

 15 16  0  0  0  0            999 V2000
    4.3448   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5198   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -2.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    0.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.8131    0.0000 O   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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256004

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCN1CC#CCN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2

> <INCHI_KEY>
RSDOPYMFZBJHRL-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O

> <MOLECULAR_WEIGHT>
206.289

> <EXACT_MASS>
206.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.800438014481788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.5423527510000001

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.179741667359451

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
61.27810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxotremorine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256004 (Oxotremorine)

HMDB0256004
     RDKit          3D
Oxotremorine
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.9426    2.2668    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530    1.3779    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.9803    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -0.4248   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -0.6782   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    0.5735   -0.4712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.8818   -1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    0.3899   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.0117    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.5169    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6723   -0.6722    0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -1.1606    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9165   -0.9653   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    0.2367   -0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.5102   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    0.9896    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    1.6791   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862   -1.1226    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -0.5605   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -1.5028   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.9245   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    1.9641   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.3823   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    0.1604    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -1.5037    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -2.2441    1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -0.5757    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -1.8630   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8973   -0.8449    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    1.0974   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    0.0366   -1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.6078   -1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    1.4372    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6  2  1  0
 15 11  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END
Download

PDB for HMDB0256004 (Oxotremorine)

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       8.110  -6.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.570  -6.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.094  -5.207   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.340  -4.302   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.586  -5.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.340  -2.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.007  -1.992   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.673  -1.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.339  -0.452   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.339   1.088   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.093   1.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.569   3.458   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.109   3.458   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.585   1.994   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.050   1.518   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0256004 (Oxotremorine)

COMPND    HMDB0256004
HETATM    1  O1  UNL     1       2.943   2.267   1.162  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.553   1.378   0.492  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.964   0.980   0.524  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.951  -0.425  -0.008  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.618  -0.678  -0.626  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.882   0.573  -0.471  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.687   0.882  -1.197  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.560   0.390  -0.384  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.372  -0.012   0.278  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.494  -0.517   1.074  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.672  -0.672   0.250  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.809  -1.161   0.953  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.917  -0.965  -0.087  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.464   0.237  -0.873  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.036   0.510  -0.460  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.281   0.990   1.605  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.568   1.679  -0.080  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.186  -1.123   0.821  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.727  -0.561  -0.788  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.087  -1.503  -0.067  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.656  -0.925  -1.708  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.590   1.964  -1.397  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.698   0.382  -2.203  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.662   0.160   1.936  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.215  -1.504   1.482  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.660  -2.244   1.162  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.063  -0.576   1.856  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.845  -1.863  -0.756  1.00  0.00           H  
HETATM   29  H14 UNL     1      -5.897  -0.845   0.377  1.00  0.00           H  
HETATM   30  H15 UNL     1      -5.096   1.097  -0.616  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.457   0.037  -1.966  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.358   0.608  -1.355  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.931   1.437   0.136  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7
CONECT    7    8   22   23
CONECT    8    9    9    9
CONECT    9   10
CONECT   10   11   24   25
CONECT   11   12   15
CONECT   12   13   26   27
CONECT   13   14   28   29
CONECT   14   15   30   31
CONECT   15   32   33
END
Download

SMILES for HMDB0256004 (Oxotremorine)

O=C1CCCN1CC#CCN1CCCC1
Download

INCHI for HMDB0256004 (Oxotremorine)

InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
OxytremorineHMDB
Chemical FormulaC12H18N2O
Average Molecular Weight206.289
Monoisotopic Molecular Weight206.141913208
IUPAC Name1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one
Traditional Nameoxotremorine
CAS Registry NumberNot Available
SMILES
O=C1CCCN1CC#CCN1CCCC1
InChI Identifier
InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
InChI KeyRSDOPYMFZBJHRL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassN-alkylpyrrolidines
Direct ParentN-alkylpyrrolidines
Alternative Parents
Substituents
  • Pyrrolidone
  • 2-pyrrolidone
  • N-alkylpyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Lactam
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.22ALOGPS
logP0.54ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)8.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.28 m³·mol⁻¹ChemAxon
Polarizability23.8 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]+142.46630932474
DeepCCS[M-H]-139.98630932474
DeepCCS[M-2H]-175.6130932474
DeepCCS[M+Na]+150.65330932474
AllCCS[M+H]+147.432859911
AllCCS[M+H-H2O]+143.432859911
AllCCS[M+NH4]+151.132859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-151.532859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-152.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.6118 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.94 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid417.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid234.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid167.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid64.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid226.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid247.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)795.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid570.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid662.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid184.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate881.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA600.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water264.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OxotremorineO=C1CCCN1CC#CCN1CCCC12746.4Standard polar33892256
OxotremorineO=C1CCCN1CC#CCN1CCCC11852.8Standard non polar33892256
OxotremorineO=C1CCCN1CC#CCN1CCCC11849.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oxotremorine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-8900000000-b3d2a11d4a7b8c992fd12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxotremorine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID4469
KEGG Compound IDC07485
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxotremorine
METLIN IDNot Available
PubChem Compound4630
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 ]