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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:34:31 UTC

Update Date

2023-02-21 17:27:26 UTC

HMDB ID

HMDB0040027

Secondary Accession Numbers

HMDB40027

Metabolite Identification

Common Name

1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone

Description

1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040027
     RDKit          3D
1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8074   -1.9121   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -1.1141   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -1.1201   -2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.3436   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.9706   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.8227   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.3250    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    2.6699    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.2767    0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -0.7597   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.9354   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.2146   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.1230    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -3.0132   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.7199    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.6209   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.7360   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    1.5717    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.8923    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    3.2510    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    3.2343    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.5624    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.5483   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -2.4634    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.8621   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -0.7174   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.7030    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -0.5478    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  4  2  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END


  Mrv0541 05061311342D          

 13 14  0  0  0  0            999 V2000
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040027

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C2CCCN2C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-7-8(2)12-6-4-5-10(12)11(7)9(3)13/h4-6H2,1-3H3

> <INCHI_KEY>
BJTRWJSVQKOMJY-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.76025891943381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5,6-dimethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7959870603333337

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.986230245918449

> <JCHEM_PKA_STRONGEST_BASIC>
-7.506894909524712

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
54.2493

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dimethyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040027
     RDKit          3D
1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8074   -1.9121   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -1.1141   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -1.1201   -2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.3436   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.9706   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.8227   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.3250    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    2.6699    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.2767    0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -0.7597   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.9354   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.2146   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.1230    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -3.0132   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.7199    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.6209   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.7360   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    1.5717    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.8923    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    3.2510    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    3.2343    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.5624    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.5483   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -2.4634    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.8621   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -0.7174   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.7030    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -0.5478    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  4  2  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.744   2.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.775   4.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.745  -1.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370   3.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.204   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.775  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.835   2.786   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       7.281  -1.015   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   12                                                       
CONECT    7    1    8   11                                                  
CONECT    8    2    7   12                                                  
CONECT    9    3   11   13                                                  
CONECT   10    5   11   12                                                  
CONECT   11    7    9   10                                                  
CONECT   12    6    8   10                                                  
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0040027
HETATM    1  C1  UNL     1       2.807  -1.912  -0.153  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.896  -1.114  -0.997  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.119  -1.120  -2.243  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.777  -0.344  -0.438  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.884   0.971  -0.028  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.100   1.823  -0.072  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.370   1.325   0.429  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.733   2.670   0.976  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.206   0.277   0.304  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.512  -0.760  -0.229  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.427  -1.935  -0.375  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.771  -1.215  -0.503  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.580  -0.123   0.542  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.651  -3.013  -0.328  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.576  -1.720   0.901  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.850  -1.621  -0.396  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.616   1.736  -1.067  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.822   1.572   0.723  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.826   2.892   0.031  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.178   3.251   1.201  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.306   3.234   0.219  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.284   2.562   1.932  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.202  -2.548  -1.243  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.416  -2.463   0.591  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.617  -1.862  -0.295  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.786  -0.717  -1.484  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.292   0.703   0.422  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.598  -0.548   1.580  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   10   10
CONECT    5    6    7    7
CONECT    6   17   18   19
CONECT    7    8    9
CONECT    8   20   21   22
CONECT    9   10   13
CONECT   10   11
CONECT   11   12   23   24
CONECT   12   13   25   26
CONECT   13   27   28
END

HMDB0040027
     RDKit          3D
1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8074   -1.9121   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -1.1141   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193   -1.1201   -2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.3436   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.9706   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    1.8227   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.3250    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    2.6699    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060    0.2767    0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -0.7597   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.9354   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.2146   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803   -0.1230    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513   -3.0132   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5762   -1.7199    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.6209   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    1.7360   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221    1.5717    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.8923    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    3.2510    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    3.2343    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    2.5624    1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.5483   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -2.4634    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173   -1.8621   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -0.7174   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    0.7030    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -0.5478    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10  4  2  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅NO

Average Molecular Weight

177.2429

Monoisotopic Molecular Weight

177.115364107

IUPAC Name

1-(5,6-dimethyl-2,3-dihydro-1H-pyrrolizin-7-yl)ethan-1-one

Traditional Name

1-(2,3-dimethyl-6,7-dihydro-5H-pyrrolizin-1-yl)ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C2CCCN2C(C)=C1C

InChI Identifier

InChI=1S/C11H15NO/c1-7-8(2)12-6-4-5-10(12)11(7)9(3)13/h4-6H2,1-3H3

InChI Key

BJTRWJSVQKOMJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizines

Sub Class

Not Available

Direct Parent

Pyrrolizines

Alternative Parents

Substituents

Pyrrolizine
Aryl ketone
Aryl alkyl ketone
Substituted pyrrole
Pyrrole
Vinylogous amide
Heteroaromatic compound
Ketone
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040027)
Cytoplasm (HMDB: HMDB0040027)

Source

Exogenous

Exogenous (HMDB: HMDB0040027)

Food

Food (HMDB: HMDB0040027)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040027)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	15.99	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.25 m³·mol⁻¹	ChemAxon
Polarizability	20.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.4	31661259
DarkChem	[M-H]-	137.155	31661259
DeepCCS	[M+H]+	138.29	30932474
DeepCCS	[M-H]-	135.811	30932474
DeepCCS	[M-2H]-	171.365	30932474
DeepCCS	[M+Na]+	146.161	30932474
AllCCS	[M+H]+	136.6	32859911
AllCCS	[M+H-H2O]+	132.2	32859911
AllCCS	[M+NH4]+	140.6	32859911
AllCCS	[M+Na]+	141.8	32859911
AllCCS	[M-H]-	142.7	32859911
AllCCS	[M+Na-2H]-	143.3	32859911
AllCCS	[M+HCOO]-	144.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.88 minutes	32390414
Predicted by Siyang on May 30, 2022	11.6423 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.91 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1569.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	145.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	387.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	409.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	914.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	315.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1148.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	294.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	361.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	367.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	79.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone	CC(=O)C1=C2CCCN2C(C)=C1C	2596.5	Standard polar	33892256
1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone	CC(=O)C1=C2CCCN2C(C)=C1C	1615.6	Standard non polar	33892256
1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone	CC(=O)C1=C2CCCN2C(C)=C1C	1800.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fv-4900000000-a0ac0f00666d43a2d460	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF	splash10-004i-0900000000-8641adc53dd43573911d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF	splash10-004i-0900000000-d43eadd1b82bc0d15c5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF	splash10-01x3-1900000000-ed5844a9aaca04b5686a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF	splash10-004i-0900000000-ca3940b12d164a205358	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF	splash10-0059-0900000000-294b293106cf1b68ab39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF	splash10-07cu-0900000000-8a260dc85144cd389e70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Negative-QTOF	splash10-004i-0900000000-04fcceb4326c5f8f7d5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Negative-QTOF	splash10-004i-2900000000-5caebaabd02f3c6bf2ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Negative-QTOF	splash10-0159-4900000000-6902c80eb8fa1c5b7132	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 10V, Positive-QTOF	splash10-004i-0900000000-26748d51e43e3187c79d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 20V, Positive-QTOF	splash10-01t9-0900000000-1d1457f3e8bea9968bb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone 40V, Positive-QTOF	splash10-00l6-6900000000-f9d53d756e9ab24d8436	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019709

KNApSAcK ID

Not Available

Chemspider ID

30777398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86127323

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone (HMDB0040027)

MOL for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

3D MOL for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

3D SDF for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

3D-SDF for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

PDB for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

3D PDB for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

SMILES for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

INCHI for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

Structure for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

3D Structure for HMDB0040027 (1-(2,3-Dihydro-5,6-dimethyl-1H-pyrrolizin-7-yl)ethanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra