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Showing metabocard for psi-Pelletierine (HMDB0034580)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:27:26 UTC
Update Date2022-03-07 02:54:09 UTC
HMDB IDHMDB0034580
Secondary Accession Numbers
  • HMDB34580
Metabolite Identification
Common Namepsi-Pelletierine
Descriptionpsi-Pelletierine belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. psi-Pelletierine has been detected, but not quantified in, fruits and pomegranates (Punica granatum). This could make psi-pelletierine a potential biomarker for the consumption of these foods. psi-Pelletierine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on psi-Pelletierine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034580 (psi-Pelletierine)

  Mrv0541 02241214492D          

 11 12  0  0  0  0            999 V2000
    0.5331    0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034580 (psi-Pelletierine)

HMDB0034580
     RDKit          3D
psi-Pelletierine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0219    1.7260   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.7228   -0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    0.6916    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.4162    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -0.8516    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -1.1591   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.6721   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -0.5587   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.1169   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.5396   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.2530    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.4790   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    1.4426   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.3573   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.6389    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -1.2390    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.0764    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -1.7822    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.0208    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -2.2339   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.6060   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.3205    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.5556   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.0421   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.0650    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.6512    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7  2  1  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0034580 (psi-Pelletierine)

  Mrv0541 02241214492D          

 11 12  0  0  0  0            999 V2000
    0.5331    0.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034580

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2CCCC1CC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3

> <INCHI_KEY>
RHWSKVCZXBAWLZ-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.2215

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.10571153225101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-methyl-9-azabicyclo[3.3.1]nonan-3-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.1430330636666666

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.05042018894152

> <JCHEM_PKA_STRONGEST_BASIC>
7.502750730020451

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
43.9459

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudopelletierine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034580 (psi-Pelletierine)

HMDB0034580
     RDKit          3D
psi-Pelletierine
 26 27  0  0  0  0  0  0  0  0999 V2000
   -0.0219    1.7260   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.7228   -0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    0.6916    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.4162    1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -0.8516    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -1.1591   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -0.6721   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399   -0.5587   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.1169   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.5396   -0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.2530    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    2.4790   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    1.4426   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.3573   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    1.6389    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5758   -1.2390    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    0.0764    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -1.7822    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045   -0.0208    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -2.2339   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.6060   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236   -1.3205    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.5556   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807   -0.0421   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401    1.0650    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.6512    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7  2  1  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0034580 (psi-Pelletierine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       0.995   0.058   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.995  -1.346   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.293  -2.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.463  -1.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.229   0.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.058   1.229   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.464   2.049   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.869   1.112   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.634  -0.644   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.869  -1.698   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.471   0.453   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8                                                       
CONECT   10    4                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0034580 (psi-Pelletierine)

COMPND    HMDB0034580
HETATM    1  C1  UNL     1      -0.022   1.726  -1.091  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.258   0.723  -0.259  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.051   0.692   1.120  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.016  -0.416   1.519  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.990  -0.852   0.413  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.242  -1.159  -0.923  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.055  -0.672  -0.644  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.340  -0.559  -1.257  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.094   0.117  -0.117  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.203   0.540  -0.252  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.427   0.253   1.206  1.00  0.00           C  
HETATM   12  H1  UNL     1      -0.869   2.479  -1.097  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.088   1.443  -2.157  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.886   2.357  -0.860  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.227   1.639   1.649  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.576  -1.239   2.066  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.712   0.076   2.267  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.429  -1.782   0.758  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.704  -0.021   0.253  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.350  -2.234  -1.169  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.784  -0.606  -1.718  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.324  -1.320   0.264  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.863  -1.556  -1.363  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.481  -0.042  -2.198  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.940   1.065   1.759  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.528  -0.651   1.830  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    7
CONECT    3    4   11   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   10   10   11
CONECT   11   25   26
END
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SMILES for HMDB0034580 (psi-Pelletierine)

CN1C2CCCC1CC(=O)C2
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INCHI for HMDB0034580 (psi-Pelletierine)

InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
.psi.-pelletierineHMDB
9-Methyl-3-granataninoneHMDB
9-Methyl-3-granatanoneHMDB
9-Methyl-9-azabicyclo(3.3.1)nonan-3-oneHMDB
9-Methyl-9-azabicyclo[3.3.1]nonan-3-oneHMDB
9-Methyl-9-azabicyclo[3.3.1]nonan-3-one, 9ciHMDB
Granatan-3-oneHMDB
N-MethylgranatonineHMDB
PseudopelletierinHMDB
PseudopelletierineHMDB, MeSH
PseudopelletrierinHMDB
PseudopunicineHMDB
Y-pelletierineHMDB
Chemical FormulaC9H15NO
Average Molecular Weight153.2215
Monoisotopic Molecular Weight153.115364107
IUPAC Name9-methyl-9-azabicyclo[3.3.1]nonan-3-one
Traditional Namepseudopelletierine
CAS Registry Number552-70-5
SMILES
CN1C2CCCC1CC(=O)C2
InChI Identifier
InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3
InChI KeyRHWSKVCZXBAWLZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinones
Alternative Parents
Substituents
  • Piperidinone
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Cyclic ketone
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point62 - 64 °CNot Available
Boiling Point246.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility400 mg/mLNot Available
LogP0.630 (est)The Good Scents Company Information System
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 IDFDB013093
KNApSAcK IDC00002300
Chemspider ID21244466
KEGG Compound IDC10865
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11096
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1699141
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.. .