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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:33:29 UTC

Update Date

2023-02-21 17:27:23 UTC

HMDB ID

HMDB0040007

Secondary Accession Numbers

HMDB40007

Metabolite Identification

Common Name

2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine

Description

2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 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 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine.

Structure

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

HMDB0040007
     RDKit          3D
2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7104   -0.0616   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.3572    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.5943    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -1.4874    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -0.2036    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.3459   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.6719   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    2.6987   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    1.8596   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    0.6488   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.2253    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.5389    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -1.4758    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.0237    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    0.4051   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -0.9227   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.9012   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.0440    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.5023    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -2.2727    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    2.2970   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    3.1679    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    3.4615   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    2.7287   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.3689   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -1.7234    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.7088   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -2.1335    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    0.1244    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    0.3335   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15  2  1  0
 11  6  1  0
 14 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061311342D          

 15 17  0  0  0  0            999 V2000
    2.8792    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    3.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    4.0244    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
    1.8242    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040007

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(O1)C1=C(C)C=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO/c1-9-8-11-4-3-7-14(11)13(9)12-6-5-10(2)15-12/h5-6,8H,3-4,7H2,1-2H3

> <INCHI_KEY>
LDTMEECXWUGWBZ-UHFFFAOYSA-N

> <FORMULA>
C13H15NO

> <MOLECULAR_WEIGHT>
201.2643

> <EXACT_MASS>
201.115364107

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.800621619194516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methyl-5-(5-methylfuran-2-yl)-2,3-dihydro-1H-pyrrolizine

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.8658126713333325

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6949480436823623

> <JCHEM_POLAR_SURFACE_AREA>
18.07

> <JCHEM_REFRACTIVITY>
61.251099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-(5-methylfuran-2-yl)-6,7-dihydro-5H-pyrrolizine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040007
     RDKit          3D
2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7104   -0.0616   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.3572    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.5943    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -1.4874    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -0.2036    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.3459   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.6719   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    2.6987   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    1.8596   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    0.6488   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.2253    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.5389    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -1.4758    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.0237    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    0.4051   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -0.9227   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.9012   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.0440    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.5023    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -2.2727    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    2.2970   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    3.1679    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    3.4615   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    2.7287   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.3689   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -1.7234    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.7088   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -2.1335    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    0.1244    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    0.3335   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15  2  1  0
 11  6  1  0
 14 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  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       5.375   2.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.116   8.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.905   2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.405   7.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.500   6.742   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.870   7.512   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.465   3.556   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.870   5.972   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    7                                                       
CONECT    4    3   11                                                       
CONECT    5    6   10                                                       
CONECT    6    5   12                                                       
CONECT    7    3   14                                                       
CONECT    8    9   11                                                       
CONECT    9    1    8   13                                                  
CONECT   10    2    5   15                                                  
CONECT   11    4    8   14                                                  
CONECT   12    6   13   15                                                  
CONECT   13    9   12   14                                                  
CONECT   14    7   11   13                                                  
CONECT   15   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0040007
HETATM    1  C1  UNL     1       4.710  -0.062  -0.119  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.251  -0.357   0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.801  -1.594   0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.424  -1.487   0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.087  -0.204   0.076  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.261   0.346  -0.029  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.485   1.672  -0.388  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.537   2.699  -0.710  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.847   1.860  -0.390  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.459   0.649  -0.031  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.459  -0.225   0.173  1.00  0.00           N  
HETATM   12  C11 UNL     1      -1.991  -1.539   0.547  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.406  -1.476   0.018  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.755  -0.024   0.210  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.230   0.405  -0.152  1.00  0.00           O  
HETATM   16  H1  UNL     1       5.154  -0.923  -0.653  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.880   0.901  -0.645  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.187  -0.044   0.893  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.332  -2.502   0.658  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.744  -2.273   0.702  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.385   2.297  -1.275  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.826   3.168   0.257  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.052   3.461  -1.386  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.426   2.729  -0.609  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.508  -2.369  -0.006  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.914  -1.723   1.620  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.452  -1.709  -1.047  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.021  -2.134   0.655  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.097   0.124   1.265  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.518   0.333  -0.517  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   15
CONECT    6    7    7   11
CONECT    7    8    9
CONECT    8   21   22   23
CONECT    9   10   10   24
CONECT   10   11   14
CONECT   11   12
CONECT   12   13   25   26
CONECT   13   14   27   28
CONECT   14   29   30
END

HMDB0040007
     RDKit          3D
2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine
 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7104   -0.0616   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -0.3572    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8008   -1.5943    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -1.4874    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -0.2036    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609    0.3459   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    1.6719   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    2.6987   -0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    1.8596   -0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    0.6488   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.2253    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.5389    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056   -1.4758    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551   -0.0237    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    0.4051   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -0.9227   -0.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.9012   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870   -0.0440    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -2.5023    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -2.2727    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    2.2970   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257    3.1679    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    3.4615   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    2.7287   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081   -2.3689   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144   -1.7234    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.7088   -1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -2.1335    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972    0.1244    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5179    0.3335   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5 15  1  0
 15  2  1  0
 11  6  1  0
 14 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₅NO

Average Molecular Weight

201.2643

Monoisotopic Molecular Weight

201.115364107

IUPAC Name

6-methyl-5-(5-methylfuran-2-yl)-2,3-dihydro-1H-pyrrolizine

Traditional Name

2-methyl-3-(5-methylfuran-2-yl)-6,7-dihydro-5H-pyrrolizine

CAS Registry Number

97073-02-4

SMILES

CC1=CC=C(O1)C1=C(C)C=C2CCCN12

InChI Identifier

InChI=1S/C13H15NO/c1-9-8-11-4-3-7-14(11)13(9)12-6-5-10(2)15-12/h5-6,8H,3-4,7H2,1-2H3

InChI Key

LDTMEECXWUGWBZ-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
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Furan
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040007)
Cell membrane (HMDB: HMDB0040007)

Source

Exogenous

Exogenous (HMDB: HMDB0040007)

Food

Food (HMDB: HMDB0040007)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040007)

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	5.28 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.07 g/L	ALOGPS
logP	3.32	ALOGPS
logP	2.87	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61.25 m³·mol⁻¹	ChemAxon
Polarizability	23.8 Å³	ChemAxon
Number of Rings	3	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]+	146.259	31661259
DarkChem	[M-H]-	144.294	31661259
DeepCCS	[M-2H]-	176.513	30932474
DeepCCS	[M+Na]+	151.261	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	150.3	32859911
AllCCS	[M+Na-2H]-	150.1	32859911
AllCCS	[M+HCOO]-	150.1	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.	5.19 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9446 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1739.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	477.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	263.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	572.9 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	546.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	124.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1304.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	440.9 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	1367.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	380.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	430.4 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine	CC1=CC=C(O1)C1=C(C)C=C2CCCN12	2435.9	Standard polar	33892256
2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine	CC1=CC=C(O1)C1=C(C)C=C2CCCN12	1643.5	Standard non polar	33892256
2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine	CC1=CC=C(O1)C1=C(C)C=C2CCCN12	1790.8	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 - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-3930000000-514fe36b004f2412b985	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 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 - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 10V, Positive-QTOF	splash10-0udi-0090000000-fcd084a8f77eae2a5d18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 20V, Positive-QTOF	splash10-0udi-1590000000-0d14a832e086cc2f4bcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 40V, Positive-QTOF	splash10-0un9-9200000000-977abe58e9b4ed0ad56e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 10V, Negative-QTOF	splash10-0udi-0090000000-2b95c8194fbac1266144	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 20V, Negative-QTOF	splash10-0udi-0290000000-403b27f5e863b1b0599b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 40V, Negative-QTOF	splash10-0api-4900000000-c62bbe02e0445579fe95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 10V, Positive-QTOF	splash10-0udi-0090000000-7cdf07985c1b6ee5c0d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 20V, Positive-QTOF	splash10-0udi-0390000000-0a36e07e36046b9e62fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 40V, Positive-QTOF	splash10-0bt9-0900000000-093a6cbf7213b9f460fc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 10V, Negative-QTOF	splash10-0udi-0090000000-24b7a0313b5d5de2a05b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 20V, Negative-QTOF	splash10-0udi-0190000000-0a9398d58550efe2379c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine 40V, Negative-QTOF	splash10-01x3-2900000000-553c5a02c6879769c4f6	2021-09-24	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

Membrane

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

FDB019689

KNApSAcK ID

Not Available

Chemspider ID

30777390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86127314

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1881411

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 2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine (HMDB0040007)

MOL for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

3D MOL for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

3D SDF for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

3D-SDF for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

PDB for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

3D PDB for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

SMILES for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

INCHI for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

Structure for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

3D Structure for HMDB0040007 (2,3-Dihydro-6-methyl-5-(5-methyl-2-furanyl)-1H-pyrrolizine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra