MiMeDB: Showing metabocard for 6-hydroxy-N-methylmyosmine(1+) (MMDBc0032858)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:03:00 UTC

Update Date

2022-08-31 21:44:35 UTC

Metabolite ID

MMDBc0032858

Metabolite Identification

Common Name

6-hydroxy-N-methylmyosmine(1+)

Description

An organic cation obtained by protonation of the tertiary amino function of 6-hydroxy-N-methylmyosmine; major species at pH 7.3.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311182123032D          

 13 14  0  0  0  0            999 V2000
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
MMDBc0032858

> <DATABASE_NAME>
MIME

> <SMILES>
CN1CCC=C1C1=C[NH+]=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1

> <INCHI_KEY>
LWGKCPAYDQWMMS-UHFFFAOYSA-O

> <FORMULA>
C10H13N2O

> <MOLECULAR_WEIGHT>
177.226

> <EXACT_MASS>
177.102239467

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.56542514805136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-1-ium

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
1.1211702980000005

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397675341394148

> <JCHEM_PKA_STRONGEST_BASIC>
7.200821742293065

> <JCHEM_POLAR_SURFACE_AREA>
37.61

> <JCHEM_REFRACTIVITY>
53.6413

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-(1-methyl-4,5-dihydropyrrol-2-yl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 18-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-NOV-21         0                                  
HETATM    1  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+1
HETATM   12  N   UNK     0      -3.714   3.370   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -2.468  10.435   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    2   12                                                       
CONECT    7    8   11                                                       
CONECT    8    4    7    9                                                  
CONECT    9    3    8   12                                                  
CONECT   10    5   11   13                                                  
CONECT   11    7   10                                                       
CONECT   12    1    6    9                                                  
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

Synonyms

Value	Source
6-Hydroxy-N-methylmyosmine	ChEBI

Molecular Formula

C₁₀H₁₃N₂O

Average Mass

177.226

Monoisotopic Mass

177.102239467

IUPAC Name

2-hydroxy-5-(1-methyl-4,5-dihydro-1H-pyrrol-2-yl)pyridin-1-ium

Traditional Name

2-hydroxy-5-(1-methyl-4,5-dihydropyrrol-2-yl)pyridin-1-ium

CAS Registry Number

Not Available

SMILES

CN1CCC=C1C1=C[NH+]=C(O)C=C1

InChI Identifier

InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1

InChI Key

LWGKCPAYDQWMMS-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Pyridinones

Alternative Parents

Substituents

Dihydropyridine
Pyridinone
Pyrroline
Heteroaromatic compound
Lactam
Tertiary amine
Tertiary aliphatic amine
Azacycle
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

ammonium ion (CHEBI:87164 )
organic cation (CHEBI:87164 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	30.3 g/L	ALOGPS
logP	0.08	ALOGPS
logP	1.12	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	37.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	53.64 m³·mol⁻¹	ChemAxon
Polarizability	19.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58163859

KEGG Compound ID

Not Available

BioCyc ID

CPD-14077

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91820593

PDB ID

Not Available

ChEBI ID

87164

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Huang W, Brewer LK, Jones JW, Nguyen AT, Marcu A, Wishart DS, Oglesby-Sherrouse AG, Kane MA, Wilks A: PAMDB: a comprehensive Pseudomonas aeruginosa metabolome database. Nucleic Acids Res. 2018 Jan 4;46(D1):D575-D580. doi: 10.1093/nar/gkx1061. [PubMed:29106626 ]

Showing metabocard for 6-hydroxy-N-methylmyosmine(1+) (MMDBc0032858)

MOL for #<Metabolite:0x00005634c2bcb1f8>

3D MOL for #<Metabolite:0x00005634c2bcb1f8>

3D SDF for #<Metabolite:0x00005634c2bcb1f8>

3D-SDF for #<Metabolite:0x00005634c2bcb1f8>

PDB for #<Metabolite:0x00005634c2bcb1f8>

3D PDB for #<Metabolite:0x00005634c2bcb1f8>

SMILES for #<Metabolite:0x00005634c2bcb1f8>

INCHI for #<Metabolite:0x00005634c2bcb1f8>

Structure for #<Metabolite:0x00005634c2bcb1f8>

3D Structure for #<Metabolite:0x00005634c2bcb1f8>