NP-MRD: Showing NP-Card for Orgothionenine (NP0046408)

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Record Information

Version

2.0

Created at

2022-03-17 19:57:33 UTC

Updated at

2022-03-17 19:57:33 UTC

NP-MRD ID

NP0046408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Orgothionenine

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223412D          

 15 15  0  0  0  0            999 V2000
   -1.6103   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152   -2.1881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2064   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    1.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    2.2711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -1.5277    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1967   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   3  -1  13   1
M  END
> <DATABASE_ID>
NP0046408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+](C)(C)C(CC1=CNC(S)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)

> <INCHI_KEY>
SSISHJJTAXXQAX-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O2S

> <MOLECULAR_WEIGHT>
229.299

> <EXACT_MASS>
229.088497429

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.56933476724945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-4.266046853397856

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.851163887242994

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8737686544662813

> <JCHEM_PKA_STRONGEST_BASIC>
5.065570718584845

> <JCHEM_POLAR_SURFACE_AREA>
68.81

> <JCHEM_REFRACTIVITY>
81.79639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0      -3.006  -1.772   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.773  -2.697   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.082  -4.084   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0      -0.385  -1.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.385  -0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.693   0.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.080   0.385   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.006   1.619   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.693   2.081   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.080   2.698   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.389   4.239   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       2.080  -1.772   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.847  -2.852   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0       2.234  -3.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.385  -4.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    6   10                                                       
CONECT   10    8    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    4   12   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₅N₃O₂S

Average Mass

229.2990 Da

Monoisotopic Mass

229.08850 Da

IUPAC Name

3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

Traditional Name

3-(2-sulfanyl-1H-imidazol-4-yl)-2-(trimethylammonio)propanoate

CAS Registry Number

Not Available

SMILES

C[N+](C)(C)C(CC1=CNC(S)=N1)C([O-])=O

InChI Identifier

InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)

InChI Key

SSISHJJTAXXQAX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid
Imidazolyl carboxylic acid derivative
Aralkylamine
Imidazole-2-thione
Azole
Imidazole
Quaternary ammonium salt
Heteroaromatic compound
Tetraalkylammonium salt
Thiourea
Carboxylic acid salt
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organosulfur compound
Organic oxide
Organic salt
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	-0.52	ALOGPS
logP	-4.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	5.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.8 m³·mol⁻¹	ChemAxon
Polarizability	23.57 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

FDB004241

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Orgothionenine (NP0046408)

MOL for NP0046408 (Orgothionenine)

3D MOL for NP0046408 (Orgothionenine)

3D SDF for NP0046408 (Orgothionenine)

3D-SDF for NP0046408 (Orgothionenine)

PDB for NP0046408 (Orgothionenine)

3D PDB for NP0046408 (Orgothionenine)

SMILES for NP0046408 (Orgothionenine)

INCHI for NP0046408 (Orgothionenine)

Structure for NP0046408 (Orgothionenine)

3D Structure for NP0046408 (Orgothionenine)