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Showing metabocard for Ricinine (HMDB0042006)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:52:44 UTC
Update Date2023-02-21 17:29:06 UTC
HMDB IDHMDB0042006
Secondary Accession Numbers
  • HMDB42006
Metabolite Identification
Common NameRicinine
DescriptionRicinine, also known as ritsinin, belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group. Ricinine exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on Ricinine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0042006 (Ricinine)

  Mrv0541 09131211522D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  3  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for HMDB0042006 (Ricinine)

HMDB0042006
     RDKit          3D
Ricinine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2941   -0.3496   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.1211    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    0.0526    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.4885   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.5041   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.0192   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.0509   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    0.5065    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    0.9783    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    0.5549    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    1.1176    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.5702    3.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.2683   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.4756   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -0.5983   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.8809   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.9196   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.5526    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.6948   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.9500   -0.3261 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  3  0
 10  3  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for HMDB0042006 (Ricinine)

  Mrv0541 09131211522D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  3  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0042006

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C#N)C(=O)N(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3

> <INCHI_KEY>
PETSAYFQSGAEQY-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O2

> <MOLECULAR_WEIGHT>
164.1613

> <EXACT_MASS>
164.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.998632898658144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.2337895876666664

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6059483125508445

> <JCHEM_POLAR_SURFACE_AREA>
53.33

> <JCHEM_REFRACTIVITY>
44.63910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ricinine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0042006 (Ricinine)

HMDB0042006
     RDKit          3D
Ricinine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2941   -0.3496   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    0.1211    0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    0.0526    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.4885   -1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.5041   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509   -0.0192   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.0509   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    0.5065    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    0.9783    1.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067    0.5549    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    1.1176    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    1.5702    3.2507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -1.2683   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.4756   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -0.5983   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.8809   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.9196   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -0.5526    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030   -0.6948   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    0.9500   -0.3261 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  3  0
 10  3  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0042006 (Ricinine)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5    7    8                                                  
CONECT    7    3    6   12                                                  
CONECT    8    6   10   11                                                  
CONECT    9    5                                                            
CONECT   10    1    4    8                                                  
CONECT   11    8                                                            
CONECT   12    2    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0042006 (Ricinine)

COMPND    HMDB0042006
HETATM    1  C1  UNL     1       3.294  -0.350  -0.674  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.376   0.121   0.280  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.999   0.053   0.113  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.410  -0.489  -1.015  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.971  -0.504  -1.074  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.751  -0.019  -0.088  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.196  -0.051  -0.181  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.170   0.507   1.008  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.848   0.978   1.969  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.207   0.555   1.134  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.842   1.118   2.308  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.349   1.570   3.251  1.00  0.00           N  
HETATM   13  H1  UNL     1       2.903  -1.268  -1.127  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.458   0.476  -1.411  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.231  -0.598  -0.122  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.022  -0.881  -1.813  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.470  -0.920  -1.941  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.560  -0.553   0.744  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.503  -0.695  -1.037  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.621   0.950  -0.326  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4   10   10
CONECT    4    5    5   16
CONECT    5    6   17
CONECT    6    7    8
CONECT    7   18   19   20
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   12   12
END
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SMILES for HMDB0042006 (Ricinine)

COC1=C(C#N)C(=O)N(C)C=C1
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INCHI for HMDB0042006 (Ricinine)

InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,2-Dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrileChEBI
1,2-Dihydro-4-methoxy-1-methyl-2-oxo-nicotinonitrileHMDB
1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrileHMDB
4-Methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrileHMDB
RicidineHMDB
RicininHMDB
RitsininHMDB
3-Cyano-4-methoxy-N-methyl-2-pyridoneHMDB
Chemical FormulaC8H8N2O2
Average Molecular Weight164.1613
Monoisotopic Molecular Weight164.05857751
IUPAC Name4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
Traditional Namericinine
CAS Registry Number524-40-3
SMILES
COC1=C(C#N)C(=O)N(C)C=C1
InChI Identifier
InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
InChI KeyPETSAYFQSGAEQY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub Class3-pyridinecarbonitriles
Direct Parent3-pyridinecarbonitriles
Alternative Parents
Substituents
  • 3-pyridinecarbonitrile
  • Alkyl aryl ether
  • Dihydropyridine
  • Pyridinone
  • Hydropyridine
  • Vinylogous ester
  • Heteroaromatic compound
  • Lactam
  • Nitrile
  • Carbonitrile
  • Ether
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point201.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.7 mg/mL at 10 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDC00002069
Chemspider ID10216
KEGG Compound IDC01526
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRicinine
METLIN IDNot Available
PubChem Compound10666
PDB IDNot Available
ChEBI ID18043
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 ReferencesNot Available