NP-MRD: Showing NP-Card for homarine (NP0036329)

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Record Information

Version

1.0

Created at

2021-06-20 19:31:50 UTC

Updated at

2021-06-30 00:07:55 UTC

NP-MRD ID

NP0036329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

homarine

Provided By

JEOL Database JEOL Logo

Description

homarine is found in Agelas dispar, Cribricellina cribraria, Cymbastela cantharella, Eusynstyela latericius, Neptunea antiqua, Paramuricea clavata, Plumaria plumosa and Thalassiosira pseudonana. It was first documented in 2011 (Penez, N., et al.). Based on a literature review very few articles have been published on 1-methylpyridin-1-ium-2-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121313D          

 17 17  0  0  0  0            999 V2000
   -3.1592   -1.0772    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -0.2962    2.5690 N   0  3  0  0  0  4  0  0  0  0  0  0
   -1.8242    0.6552    2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.4391    3.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198    1.2435    4.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    0.2608    4.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -0.5361    3.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -1.6076    3.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -2.4295    3.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0684   -1.5884    5.0947 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.6469   -0.6704    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.1093    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -0.9677    1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    0.7880    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622    2.1993    3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330    1.8427    5.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.0919    5.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  7  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <DATABASE_ID>
NP0036329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(C([O-])=O)=[N+](C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3

> <INCHI_KEY>
BRTLKRNVNFIOPJ-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.138

> <EXACT_MASS>
137.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.319071949128976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyridin-1-ium-2-carboxylate

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-3.6102109391384123

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2862185449581256

> <JCHEM_POLAR_SURFACE_AREA>
44.01

> <JCHEM_REFRACTIVITY>
48.0273

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylpyridin-1-ium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.159  -1.077   1.373  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.776  -0.296   2.569  0.00  0.00           N+1
HETATM    3  C   UNK     0      -1.824   0.655   2.442  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.428   1.439   3.516  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.020   1.244   4.750  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.992   0.261   4.877  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.384  -0.536   3.775  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.445  -1.608   3.994  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.616  -2.430   3.044  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.068  -1.588   5.095  0.00  0.00           O-1
HETATM   11  H   UNK     0      -2.647  -0.670   0.496  0.00  0.00           H+0
HETATM   12  H   UNK     0      -2.829  -2.109   1.509  0.00  0.00           H+0
HETATM   13  H   UNK     0      -4.233  -0.968   1.206  0.00  0.00           H+0
HETATM   14  H   UNK     0      -1.377   0.788   1.462  0.00  0.00           H+0
HETATM   15  H   UNK     0      -0.662   2.199   3.390  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.733   1.843   5.611  0.00  0.00           H+0
HETATM   17  H   UNK     0      -3.466   0.092   5.846  0.00  0.00           H+0
CONECT    1    2   11   12   13                                             
CONECT    2    7    3    1                                                  
CONECT    3    2    4   14                                                  
CONECT    4    5    3   15                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7   17                                                  
CONECT    7    2    8    6                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
1-Methylpyridin-1-ium-2-carboxylic acid	Generator
Picolinic acid N-methylbetaine	MeSH

Chemical Formula

C₇H₇NO₂

Average Mass

137.1380 Da

Monoisotopic Mass

137.04768 Da

IUPAC Name

1-methylpyridin-1-ium-2-carboxylate

Traditional Name

1-methylpyridin-1-ium-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(C([O-])=O)=[N+](C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3

InChI Key

BRTLKRNVNFIOPJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agelas dispar	Animalia	KNApSAcK
Cribricellina cribraria	LOTUS Database	35616633
Cymbastela cantharella	LOTUS Database	35616633
Eusynstyela latericius	Animalia	KNApSAcK
Neptunea antiqua	LOTUS Database	35616633
Paramuricea clavata	JEOL database	Penez, N., et al, J. Nat. Prod. 74, 2304 (2011)
Plumaria plumosa	LOTUS Database	35616633
Thalassiosira pseudonana	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
N-methylpyridinium
Pyridinium
Heteroaromatic compound
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:69061 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-3.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.01 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.03 m³·mol⁻¹	ChemAxon
Polarizability	13.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Penez, N., et al. (2011). Penez, N., et al, J. Nat. Prod. 74, 2304 (2011). J. Nat. Prod..

Showing NP-Card for homarine (NP0036329)

MOL for NP0036329 (homarine)

3D MOL for NP0036329 (homarine)

3D SDF for NP0036329 (homarine)

3D-SDF for NP0036329 (homarine)

PDB for NP0036329 (homarine)

3D PDB for NP0036329 (homarine)

SMILES for NP0036329 (homarine)

INCHI for NP0036329 (homarine)

Structure for NP0036329 (homarine)

3D Structure for NP0036329 (homarine)