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Showing metabocard for Myosmine (HMDB0030386)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:29 UTC
Update Date2023-02-21 17:19:35 UTC
HMDB IDHMDB0030386
Secondary Accession Numbers
  • HMDB30386
Metabolite Identification
Common NameMyosmine
DescriptionMyosmine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Myosmine has been detected, but not quantified in, nuts and papayas (Carica papaya). This could make myosmine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myosmine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030386 (Myosmine)

  Mrv1652304272018412D          

 11 12  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0030386 (Myosmine)

HMDB0030386
     RDKit          3D
Myosmine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.0223    0.4388    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -0.3663   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -1.0639   -1.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.9648   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.1482   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -0.0630   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.6977   -1.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -0.3733   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.0018    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7875    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.5698    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.0165    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -0.4247   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -1.5216   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    0.5219   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -1.2285   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -0.9437    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    0.5970    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.8685    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    1.7712    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.2263    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  2  0
 11  1  1  0
 10  6  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0030386 (Myosmine)

  Mrv1652304272018412D          

 11 12  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030386

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN=C(C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2

> <INCHI_KEY>
DPNGWXJMIILTBS-UHFFFAOYSA-N

> <FORMULA>
C9H10N2

> <MOLECULAR_WEIGHT>
146.1891

> <EXACT_MASS>
146.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.204278993386794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
0.7765614506666667

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.006789992526888

> <JCHEM_POLAR_SURFACE_AREA>
25.25

> <JCHEM_REFRACTIVITY>
44.153

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myosmine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030386 (Myosmine)

HMDB0030386
     RDKit          3D
Myosmine
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.0223    0.4388    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -0.3663   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -1.0639   -1.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.9648   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.1482   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095   -0.0630   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.6977   -1.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -0.3733   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647   -0.0018    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621    0.7875    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.5698    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    1.0165    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -0.4247   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -1.5216   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    0.5219   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -1.2285   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -0.9437    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    0.5970    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    0.8685    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    1.7712    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.2263    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  2  0
 11  1  1  0
 10  6  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  8 15  1  0
  8 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0030386 (Myosmine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.058  -5.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.914  -4.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.392  -4.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -3.072  -2.828   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    1   10                                                       
CONECT    6    2   11                                                       
CONECT    7    8   10                                                       
CONECT    8    3    7    9                                                  
CONECT    9    4    8   11                                                  
CONECT   10    5    7                                                       
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0030386 (Myosmine)

COMPND    HMDB0030386
HETATM    1  C1  UNL     1       3.022   0.439   0.493  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.629  -0.366  -0.415  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.839  -1.064  -1.257  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.500  -0.965  -1.199  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.845  -0.148  -0.279  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.609  -0.063  -0.242  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.423  -0.698  -1.012  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.804  -0.373  -0.694  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.665  -0.002   0.787  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.362   0.787   0.713  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.641   0.570   0.587  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.606   1.017   1.188  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.707  -0.425  -0.437  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.860  -1.522  -1.872  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.072   0.522  -1.261  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.476  -1.228  -0.811  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.490  -0.944   1.318  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.499   0.597   1.144  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.881   0.868   1.697  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.547   1.771   0.224  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.178   1.226   1.329  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    4
CONECT    4    5   14
CONECT    5    6   11   11
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9   15   16
CONECT    9   10   17   18
CONECT   10   19   20
CONECT   11   21
END
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SMILES for HMDB0030386 (Myosmine)

C1CN=C(C1)C1=CN=CC=C1
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INCHI for HMDB0030386 (Myosmine)

InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(3-Pyridyl)-1-pyrrolineHMDB
3-(1-Pyrrolin-2-yl)-pyridineHMDB
3-(1-Pyrrolin-2-yl)pyridineHMDB
3-(1-Pyrrolin-2-yl)pyridine, 8ciHMDB
3-(2-Pyrrolin-2-yl)pyridineHMDB
3-(3,4-dihydro-2H-Pyrrol-5-yl)-pyridineHMDB
3-(3,4-dihydro-2H-Pyrrol-5-yl)pyridineHMDB
3-(3,4-dihydro-2H-Pyrrol-5-yl)pyridine, 9ciHMDB
3-(4,5-dihydro-3H-Pyrrol-2-yl)-pyridineHMDB
MiosmineHMDB
Chemical FormulaC9H10N2
Average Molecular Weight146.1891
Monoisotopic Molecular Weight146.08439833
IUPAC Name3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine
Traditional Namemyosmine
CAS Registry Number532-12-7
SMILES
C1CN=C(C1)C1=CN=CC=C1
InChI Identifier
InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
InChI KeyDPNGWXJMIILTBS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Pyrroline
  • Ketimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point40.5 - 42 °CNot Available
Boiling Point318.70 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility100300 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.730 (est)The Good Scents Company Information System
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available128.207http://allccs.zhulab.cn/database/detail?ID=AllCCS00001139
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 IDFDB002238
KNApSAcK IDC00002056
Chemspider ID391011
KEGG Compound IDC10160
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMyosmine
METLIN IDNot Available
PubChem Compound442649
PDB IDNot Available
ChEBI ID370766
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1699561
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.. .