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Showing metabocard for 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde (HMDB0040029)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:37 UTC
Update Date2023-02-21 17:27:26 UTC
HMDB IDHMDB0040029
Secondary Accession Numbers
  • HMDB40029
Metabolite Identification
Common Name2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde
Description2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 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-5-methyl-1H-pyrrolizine-7-carboxaldehyde.
Structure
Data?1677000446
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)


  Mrv0541 05061311342D          

 11 12  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
    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
    3.0937   -0.3721    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
    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 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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

HMDB0040029
     RDKit          3D
2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.6007   -1.1133   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -0.2113   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    1.1185    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    1.5652    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    2.9169    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    3.2252    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.5193    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.5486   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.7122   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -1.0166   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    0.1180    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8941   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -0.4884   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.5397    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    1.6800    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    3.6517    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -2.2796    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -2.3628   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.5821   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.6825   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    0.9525   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -0.3161    1.2231 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  1  0
  5  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8  2  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 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 HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)


  Mrv0541 05061311342D          

 11 12  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
    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
    3.0937   -0.3721    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
    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 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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040029

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C=O)=C2CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO/c1-7-5-8(6-11)9-3-2-4-10(7)9/h5-6H,2-4H2,1H3

> <INCHI_KEY>
LNXCMFJNJNUFNW-UHFFFAOYSA-N

> <FORMULA>
C9H11NO

> <MOLECULAR_WEIGHT>
149.1897

> <EXACT_MASS>
149.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.72365034192233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.4374204970000002

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.211510611593752

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
45.3893

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

HMDB0040029
     RDKit          3D
2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde
 22 23  0  0  0  0  0  0  0  0999 V2000
    2.6007   -1.1133   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -0.2113   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    1.1185    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    1.5652    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    2.9169    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    3.2252    1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.5193    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.5486   -0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -1.7122   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -1.0166   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    0.1180    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -1.8941   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264   -0.4884   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.5397    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    1.6800    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    3.6517    1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -2.2796    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -2.3628   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -0.5821   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.6825   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    0.9525   -0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -0.3161    1.2231 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  1  0
  5  6  2  0
  4  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8  2  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  5 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 HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

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       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370   0.770   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       6.204   2.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.775  -0.695   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       5.299   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.835   1.246   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.835   2.786   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       7.281  -1.015   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7    8                                                       
CONECT    6    8   11                                                       
CONECT    7    1    5   10                                                  
CONECT    8    5    6    9                                                  
CONECT    9    3    8   10                                                  
CONECT   10    4    7    9                                                  
CONECT   11    6                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

COMPND    HMDB0040029
HETATM    1  C1  UNL     1       2.601  -1.113  -0.366  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.437  -0.211  -0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.558   1.118   0.282  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.272   1.565   0.481  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.122   2.917   0.858  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.328   3.225   1.016  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.599   0.519   0.264  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.137  -0.549  -0.061  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.718  -1.712  -0.310  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.003  -1.017  -0.750  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.056   0.118   0.254  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.312  -1.894  -1.102  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.426  -0.488  -0.758  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.952  -1.540   0.598  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.497   1.680   0.368  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.650   3.652   1.000  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.901  -2.280   0.623  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.311  -2.363  -1.100  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.876  -0.582  -1.739  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.880  -1.682  -0.642  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.690   0.952  -0.085  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.358  -0.316   1.223  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    8
CONECT    3    4   15
CONECT    4    5    7    7
CONECT    5    6    6   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 HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

CC1=CC(C=O)=C2CCCN12
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INCHI for HMDB0040029 (2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde)

InChI=1S/C9H11NO/c1-7-5-8(6-11)9-3-2-4-10(7)9/h5-6H,2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Formyl-2,3-dihydro-5-methyl-1H-pyrrolizineHMDB
Chemical FormulaC9H11NO
Average Molecular Weight149.1897
Monoisotopic Molecular Weight149.084063979
IUPAC Name5-methyl-2,3-dihydro-1H-pyrrolizine-7-carbaldehyde
Traditional Name3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbaldehyde
CAS Registry Number97073-07-9
SMILES
CC1=CC(C=O)=C2CCCN12
InChI Identifier
InChI=1S/C9H11NO/c1-7-5-8(6-11)9-3-2-4-10(7)9/h5-6H,2-4H2,1H3
InChI KeyLNXCMFJNJNUFNW-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-aldehyde
  • Substituted pyrrole
  • Pyrrole
  • Vinylogous amide
  • Heteroaromatic compound
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aldehyde
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.27 g/LALOGPS
logP1.27ALOGPS
logP1.44ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.39 m³·mol⁻¹ChemAxon
Polarizability16.72 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]+131.631661259
DarkChem[M-H]-129.26131661259
DeepCCS[M-2H]-163.93130932474
DeepCCS[M+Na]+139.23830932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.332859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-134.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehydeCC1=CC(C=O)=C2CCCN122288.1Standard polar33892256
2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehydeCC1=CC(C=O)=C2CCCN121485.8Standard non polar33892256
2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehydeCC1=CC(C=O)=C2CCCN121620.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-1900000000-dd42d587127b648b16192017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 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 - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-eafde2e7a730651dccdd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 20V, Positive-QTOFsplash10-0udi-0900000000-42f1367abbf1c3e8348f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 40V, Positive-QTOFsplash10-0a5c-5900000000-6a51c3dc34c447faf5842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-292fb8472cc26e955c202017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 20V, Negative-QTOFsplash10-006t-0900000000-0a809fb4de40895e339f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 40V, Negative-QTOFsplash10-0khc-3900000000-8f5934510ff1316522b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 10V, Positive-QTOFsplash10-0udi-0900000000-f7aac17d1df6c06820332021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 20V, Positive-QTOFsplash10-0fk9-0900000000-c6d2f81acef15b5a43c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 40V, Positive-QTOFsplash10-006x-9300000000-5f0620a34960b097d7fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 10V, Negative-QTOFsplash10-0002-0900000000-9135dc970d70e9437bae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 20V, Negative-QTOFsplash10-00di-0900000000-a0e8657345363d0e30eb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dihydro-5-methyl-1H-pyrrolizine-7-carboxaldehyde 40V, Negative-QTOFsplash10-00xr-5900000000-6ffc043db6b342cb12602021-09-24Wishart 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 IDFDB019711
KNApSAcK IDNot Available
Chemspider ID24189946
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45083652
PDB IDNot Available
ChEBI ID173397
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .