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Showing metabocard for 5-Acetyl-2,3-dihydro-1H-pyrrolizine (HMDB0040051)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:49 UTC
Update Date2023-02-21 17:27:31 UTC
HMDB IDHMDB0040051
Secondary Accession Numbers
  • HMDB40051
Metabolite Identification
Common Name5-Acetyl-2,3-dihydro-1H-pyrrolizine
Description5-Acetyl-2,3-dihydro-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. 5-Acetyl-2,3-dihydro-1H-pyrrolizine is a medicine tasting compound. 5-Acetyl-2,3-dihydro-1H-pyrrolizine has been detected, but not quantified in, several different foods, such as alcoholic beverages, breakfast cereal, cereals and cereal products, and green vegetables. This could make 5-acetyl-2,3-dihydro-1H-pyrrolizine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Acetyl-2,3-dihydro-1H-pyrrolizine.
Structure
Data?1677000451
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040051 (5-Acetyl-2,3-dihydro-1H-pyrrolizine)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    2.6312    3.1160    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
    1.5692    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
    0.0000    2.1599    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
    0.7846    1.0799    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
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040051 (5-Acetyl-2,3-dihydro-1H-pyrrolizine)

HMDB0040051
     RDKit          3D
5-Acetyl-2,3-dihydro-1H-pyrrolizine
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.6411   -1.1309    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.2265   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    0.9410   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.7463   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    2.0037   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    2.1353   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.9502   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.1286    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.1337    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -1.1272    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.3145    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.3867    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.2047    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -1.9249   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.7555   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    2.9968   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.9898    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.2069    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.7935   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -1.4714    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.3947   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.7764    1.2708 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8  4  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0040051 (5-Acetyl-2,3-dihydro-1H-pyrrolizine)


  Mrv0541 05061311352D          

 11 12  0  0  0  0            999 V2000
    2.6312    3.1160    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
    1.5692    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
    0.0000    2.1599    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
    0.7846    1.0799    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
    1.2721    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040051

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7(11)9-5-4-8-3-2-6-10(8)9/h4-5H,2-3,6H2,1H3

> <INCHI_KEY>
NWSCEJHRUVCUSX-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.615121190845294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.0030054716666668

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.751463806584976

> <JCHEM_PKA_STRONGEST_BASIC>
-7.773833017552187

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
43.9359

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040051 (5-Acetyl-2,3-dihydro-1H-pyrrolizine)

HMDB0040051
     RDKit          3D
5-Acetyl-2,3-dihydro-1H-pyrrolizine
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.6411   -1.1309    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.2265   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    0.9410   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    0.7463   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    2.0037   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    2.1353   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.9502   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.1286    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.1337    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -1.1272    0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    0.3145    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.3867    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.2047    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -1.9249   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    2.7555   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    2.9968   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -1.9898    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -1.2069    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.7935   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -1.4714    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.3947   -0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.7764    1.2708 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8  4  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0040051 (5-Acetyl-2,3-dihydro-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       4.912   5.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.905   2.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.835   2.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.929   4.032   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.465   3.556   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.375   6.641   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    1    9   11                                                  
CONECT    8    3    4   10                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    8    9                                                  
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0040051 (5-Acetyl-2,3-dihydro-1H-pyrrolizine)

COMPND    HMDB0040051
HETATM    1  C1  UNL     1       2.641  -1.131   0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.349   0.227  -0.455  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.265   0.941  -0.909  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.995   0.746  -0.439  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.627   2.004  -0.898  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.735   2.135  -0.720  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.177   0.950  -0.152  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.131   0.129   0.010  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.513  -1.134   0.599  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.023  -1.127   0.523  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.427   0.315   0.325  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.064  -1.387   0.969  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.719  -1.205   0.362  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.474  -1.925  -0.700  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.304   2.755  -1.326  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.355   2.997  -0.971  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.072  -1.990   0.051  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.221  -1.207   1.679  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.410  -1.794  -0.285  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.451  -1.471   1.477  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.189   0.395  -0.468  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.734   0.776   1.271  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    5    8
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   11
CONECT    8    9
CONECT    9   10   17   18
CONECT   10   11   19   20
CONECT   11   21   22
END
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SMILES for HMDB0040051 (5-Acetyl-2,3-dihydro-1H-pyrrolizine)

CC(=O)C1=CC=C2CCCN12
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INCHI for HMDB0040051 (5-Acetyl-2,3-dihydro-1H-pyrrolizine)

InChI=1S/C9H11NO/c1-7(11)9-5-4-8-3-2-6-10(8)9/h4-5H,2-3,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(2,3-dihydro-1H-Pyrrolizin-5-yl)ethanone, 9ciHMDB
5-Acetyl-2,3-1H-pyrrolizineHMDB
5-Acetyl-2,3-dihydro-lH-pyrrolizineHMDB
Chemical FormulaC9H11NO
Average Molecular Weight149.1897
Monoisotopic Molecular Weight149.084063979
IUPAC Name1-(2,3-dihydro-1H-pyrrolizin-5-yl)ethan-1-one
Traditional Name1-(6,7-dihydro-5H-pyrrolizin-3-yl)ethanone
CAS Registry Number55041-85-5
SMILES
CC(=O)C1=CC=C2CCCN12
InChI Identifier
InChI=1S/C9H11NO/c1-7(11)9-5-4-8-3-2-6-10(8)9/h4-5H,2-3,6H2,1H3
InChI KeyNWSCEJHRUVCUSX-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point45.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1405 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP1.25ALOGPS
logP1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.75ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.94 m³·mol⁻¹ChemAxon
Polarizability16.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.64131661259
DarkChem[M-H]-126.98631661259
DeepCCS[M-2H]-165.84730932474
DeepCCS[M+Na]+141.26130932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.332859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-133.832859911
AllCCS[M+HCOO]-134.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 3.73 minutes32390414
Predicted by Siyang on May 30, 202212.4346 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.64 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1765.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid434.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid144.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid249.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid135.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid430.0 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 Acid420.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)117.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1010.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid327.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1131.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid304.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate413.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA371.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water34.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Acetyl-2,3-dihydro-1H-pyrrolizineCC(=O)C1=CC=C2CCCN121949.3Standard polar33892256
5-Acetyl-2,3-dihydro-1H-pyrrolizineCC(=O)C1=CC=C2CCCN121363.7Standard non polar33892256
5-Acetyl-2,3-dihydro-1H-pyrrolizineCC(=O)C1=CC=C2CCCN121425.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-9800000000-e8eac92f066254f3cbae2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 10V, Positive-QTOFsplash10-0udi-0900000000-aff078eea367745483ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 20V, Positive-QTOFsplash10-0ue9-0900000000-cc4d09a8c197582bcda92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 40V, Positive-QTOFsplash10-0a4l-3900000000-e9366a31af6c7e925be62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 10V, Negative-QTOFsplash10-0002-0900000000-3bce33780161cdab26372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 20V, Negative-QTOFsplash10-0002-0900000000-98a28601cad0cc1a4d0e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 40V, Negative-QTOFsplash10-001i-8900000000-7cc734251ce651dea9482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 10V, Negative-QTOFsplash10-0002-0900000000-68cc05f05a747f69154c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 20V, Negative-QTOFsplash10-0a4m-2900000000-610800004d5d97e309002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 40V, Negative-QTOFsplash10-055f-9000000000-40bf8897c9d44d362a8c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 10V, Positive-QTOFsplash10-0udi-0900000000-976b7c4b47938b5daed92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 20V, Positive-QTOFsplash10-0zgl-1900000000-3c2c2f27c9a23cb096182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1H-pyrrolizine 40V, Positive-QTOFsplash10-0006-9200000000-a66e2fb4c50559ed6be82021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB019738
KNApSAcK IDNot Available
Chemspider ID459025
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526559
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552171
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.. .