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Showing metabocard for 5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine (HMDB0040023)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:19 UTC
Update Date2023-02-21 17:27:25 UTC
HMDB IDHMDB0040023
Secondary Accession Numbers
  • HMDB40023
Metabolite Identification
Common Name5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine
Description5-Acetyl-2,3-dihydro-7-methyl-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 5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine.
Structure
Data?1677000445
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

  Mrv0541 05061311342D          

 12 13  0  0  0  0            999 V2000
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    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    1.7474    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
    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    1.4924    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    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

HMDB0040023
     RDKit          3D
5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.2224   -0.6179   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.6493   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    1.7244    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.7353    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.8590    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    1.5061    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    2.4702    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.1387   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -0.2951   -0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.7268   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -2.1218    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.0289   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -1.2526    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.2053   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.4563   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.8642    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    3.0512    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9372    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    3.2277   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.0030   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.2393    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -3.1006    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -1.9951    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.9124    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -1.2083   -1.2459 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  4  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

  Mrv0541 05061311342D          

 12 13  0  0  0  0            999 V2000
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    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    1.7474    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
    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    1.4924    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    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040023

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC(C)=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-7-6-10(8(2)12)11-5-3-4-9(7)11/h6H,3-5H2,1-2H3

> <INCHI_KEY>
GEURXEPGCAPDNA-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.78258704806806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.5164268609999998

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.738647550104393

> <JCHEM_PKA_STRONGEST_BASIC>
-7.77581431440119

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
48.97709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

HMDB0040023
     RDKit          3D
5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.2224   -0.6179   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.6493   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    1.7244    0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    0.7353    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.8590    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    1.5061    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    2.4702    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    0.1387   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585   -0.2951   -0.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.7268   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -2.1218    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.0289   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -1.2526    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -1.2053   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.4563   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6928    2.8642    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    3.0512    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9372    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    3.2277   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -2.0030   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322   -2.2393    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -3.1006    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -1.9951    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -0.9124    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314   -1.2083   -1.2459 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9  4  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

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       5.775   4.726   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.281  -1.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.370   3.262   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       6.204   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299   3.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.775  -0.695   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       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.835   1.246   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.745  -1.839   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   11                                                       
CONECT    6    7   10                                                       
CONECT    7    1    6    9                                                  
CONECT    8    2   10   12                                                  
CONECT    9    4    7   11                                                  
CONECT   10    6    8   11                                                  
CONECT   11    5    9   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

COMPND    HMDB0040023
HETATM    1  C1  UNL     1       3.222  -0.618  -0.163  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.512   0.649  -0.005  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.162   1.724   0.126  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.050   0.735   0.008  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.271   1.859   0.146  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.058   1.506   0.106  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.185   2.470   0.225  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.103   0.139  -0.059  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.158  -0.295  -0.114  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.149  -1.727  -0.295  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.135  -2.122   0.391  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.056  -1.029  -0.189  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.132  -1.253   0.714  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.838  -1.205  -1.043  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.330  -0.456  -0.311  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.693   2.864   0.266  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.123   3.051   1.175  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.160   1.937   0.129  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.057   3.228  -0.589  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.016  -2.003  -1.379  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.032  -2.239   0.132  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.511  -3.101   0.067  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.013  -1.995   1.465  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.935  -0.912   0.442  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.231  -1.208  -1.246  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   16
CONECT    6    7    8    8
CONECT    7   17   18   19
CONECT    8    9   12
CONECT    9   10
CONECT   10   11   20   21
CONECT   11   12   22   23
CONECT   12   24   25
END
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SMILES for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

CC(=O)C1=CC(C)=C2CCCN12
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INCHI for HMDB0040023 (5-Acetyl-2,3-dihydro-7-methyl-1H-pyrrolizine)

InChI=1S/C10H13NO/c1-7-6-10(8(2)12)11-5-3-4-9(7)11/h6H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2,3-dihydro-7-Methyl-1H-pyrrolizin-5-yl)ethanoneHMDB
Chemical FormulaC10H13NO
Average Molecular Weight163.2163
Monoisotopic Molecular Weight163.099714043
IUPAC Name1-(7-methyl-2,3-dihydro-1H-pyrrolizin-5-yl)ethan-1-one
Traditional Name1-(1-methyl-6,7-dihydro-5H-pyrrolizin-3-yl)ethanone
CAS Registry Number80933-77-3
SMILES
CC(=O)C1=CC(C)=C2CCCN12
InChI Identifier
InChI=1S/C10H13NO/c1-7-6-10(8(2)12)11-5-3-4-9(7)11/h6H,3-5H2,1-2H3
InChI KeyGEURXEPGCAPDNA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolizines
Sub ClassNot Available
Direct ParentPyrrolizines
Alternative Parents
Substituents
  • Pyrrolizine
  • Aryl ketone
  • Aryl alkyl ketone
  • Substituted pyrrole
  • Pyrrole
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility414.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019705
KNApSAcK IDNot Available
Chemspider ID4934240
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428862
PDB IDNot Available
ChEBI ID173432
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .