NP-MRD: Showing NP-Card for pentahomomethionine s-oxide (NP0300884)

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Record Information

Version

2.0

Created at

2022-09-10 13:32:33 UTC

Updated at

2022-09-10 13:32:33 UTC

NP-MRD ID

NP0300884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentahomomethionine s-oxide

Description

Pentahomomethionine S-oxide belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Pentahomomethionine S-oxide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. pentahomomethionine s-oxide is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on pentahomomethionine S-oxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 35  0  0  0  0  0  0  0  0999 V2000
    5.4882   -0.4217   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -1.7387   -0.4728 S   0  0  0  0  0  3  0  0  0  0  0  0
    5.4881   -1.8503    1.0158 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.9722   -1.3439   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.0644    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.3165    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    0.5022   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    0.9113   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -0.1246    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    0.2322    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.4078   -0.5871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6842   -0.7793   -1.3939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    0.6856   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0513   -0.0286   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055    1.8103    0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    0.1716   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    0.3189   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -0.7783   -2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -1.2343   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -2.1978    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    0.7600   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -0.1328    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.4573    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.3033    1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -0.4173   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.3032   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.1175   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    1.8831    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -0.1425    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -1.1502    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3562   -0.6143    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683    1.1281    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175    1.2401   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146   -0.7312   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -1.6617   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    1.7776    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 15  1  0
 13 14  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  6
 12 34  1  0
 12 35  1  0
 15 36  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309102215322D          

 15 14  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0300884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S+]([O-])CCCCCCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO3S/c1-15(14)8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)

> <INCHI_KEY>
PUZLVBQOZIVDKI-UHFFFAOYSA-N

> <FORMULA>
C10H21NO3S

> <MOLECULAR_WEIGHT>
235.34

> <EXACT_MASS>
235.124214714

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.63165509102285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-methanesulfinylnonanoic acid

> <JCHEM_LOGP>
-2.2692696003679065

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3051524319965258

> <JCHEM_PKA_STRONGEST_BASIC>
9.326556044214033

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
62.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-methanesulfinylnonanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       7.906   6.105   0.000  0.00  0.00           S+1
HETATM    3  O   UNK     0       7.906   7.645   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      18.576   7.645   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.909   3.795   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-9-(methylsulfinyl)nonanoic acid	ChEBI
Pentahomo-met S-oxide	ChEBI
2-Amino-9-(methylsulfinyl)nonanoate	Generator
2-Amino-9-(methylsulphinyl)nonanoate	Generator
2-Amino-9-(methylsulphinyl)nonanoic acid	Generator

Chemical Formula

C₁₀H₂₁NO₃S

Average Mass

235.3400 Da

Monoisotopic Mass

235.12421 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[S+]([O-])CCCCCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C10H21NO3S/c1-15(14)8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)

InChI Key

PUZLVBQOZIVDKI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Fatty acyl
Fatty acid
Sulfoxide
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfinyl compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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

58164181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121232642

PDB ID

Not Available

ChEBI ID

91225

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pentahomomethionine s-oxide (NP0300884)

MOL for NP0300884 (pentahomomethionine s-oxide)

3D MOL for NP0300884 (pentahomomethionine s-oxide)

3D SDF for NP0300884 (pentahomomethionine s-oxide)

3D-SDF for NP0300884 (pentahomomethionine s-oxide)

PDB for NP0300884 (pentahomomethionine s-oxide)

3D PDB for NP0300884 (pentahomomethionine s-oxide)

SMILES for NP0300884 (pentahomomethionine s-oxide)

INCHI for NP0300884 (pentahomomethionine s-oxide)

Structure for NP0300884 (pentahomomethionine s-oxide)

3D Structure for NP0300884 (pentahomomethionine s-oxide)