NP-MRD: Showing NP-Card for 10Methylthio-2-decanoic acid (NP0055065)

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Record Information

Version

2.0

Created at

2022-04-28 01:13:06 UTC

Updated at

2022-04-28 01:13:06 UTC

NP-MRD ID

NP0055065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10Methylthio-2-decanoic acid

Description

2-Oxo-10-methylthiodecanoic acid, also known as 10-methylthio-2-decanoate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 2-Oxo-10-methylthiodecanoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 10Methylthio-2-decanoic acid is found in Arabidopsis thaliana. Based on a literature review very few articles have been published on 2-oxo-10-methylthiodecanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
    5.7842    2.3849    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    0.6804    0.6606 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.2480    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.1731    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.5638    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.7322    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.2773    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.5218    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899   -1.1575   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -0.5580    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    0.8505    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    1.5020   -0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    1.5168    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209    0.8896    1.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    2.8511    0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663    2.6222    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    3.0834    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.5169   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    0.9245    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    0.3471   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -1.8241   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.3598    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.6138    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -1.4797   -1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    0.3214    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -0.7260    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.1118   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570   -2.3193    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -0.5964    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    0.5513    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.1913   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -2.2463    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540   -0.6808    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -1.2054   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2571    3.0482   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  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
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 15 35  1  0
M  END


  Mrv1652304282203132D          

 15 14  0  0  0  0            999 V2000
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   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
  3  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0055065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCCCCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)

> <INCHI_KEY>
IEZWLIJBCDCGEU-UHFFFAOYSA-N

> <FORMULA>
C11H20O3S

> <MOLECULAR_WEIGHT>
232.34

> <EXACT_MASS>
232.113315678

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.872032748707255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(methylsulfanyl)-2-oxodecanoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.635521779666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6035541200408097

> <JCHEM_PKA_STRONGEST_BASIC>
-9.6567086681571

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
62.83090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(methylsulfanyl)-2-oxodecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.884   8.978   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      24.887   6.668   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
10-Methylthio-2-decanoic acid	Kegg
10-Methylthio-2-decanoate	Generator
2-oxo-10-Methylthiodecanoate	Generator

Chemical Formula

C₁₁H₂₀O₃S

Average Mass

232.3400 Da

Monoisotopic Mass

232.11332 Da

IUPAC Name

10-(methylsulfanyl)-2-oxodecanoic acid

Traditional Name

10-(methylsulfanyl)-2-oxodecanoic acid

CAS Registry Number

Not Available

SMILES

CSCCCCCCCCC(=O)C(O)=O

InChI Identifier

InChI=1S/C11H20O3S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h2-9H2,1H3,(H,13,14)

InChI Key

IEZWLIJBCDCGEU-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Thia fatty acid
Alpha-keto acid
Fatty acyl
Alpha-hydroxy ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Monocarboxylic acid or derivatives
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

oxo carboxylic acid (CHEBI:80977 )
Oxo fatty acids (C17232 )

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	2.79	ALOGPS
logP	3.64	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	62.83 m³·mol⁻¹	ChemAxon
Polarizability	26.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00007651

Chemspider ID

24808082

KEGG Compound ID

C17232

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44237296

PDB ID

Not Available

ChEBI ID

80977

Good Scents ID

Not Available

References

General References

Showing NP-Card for 10Methylthio-2-decanoic acid (NP0055065)

MOL for NP0055065 (10Methylthio-2-decanoic acid)

3D MOL for NP0055065 (10Methylthio-2-decanoic acid)

3D SDF for NP0055065 (10Methylthio-2-decanoic acid)

3D-SDF for NP0055065 (10Methylthio-2-decanoic acid)

PDB for NP0055065 (10Methylthio-2-decanoic acid)

3D PDB for NP0055065 (10Methylthio-2-decanoic acid)

SMILES for NP0055065 (10Methylthio-2-decanoic acid)

INCHI for NP0055065 (10Methylthio-2-decanoic acid)

Structure for NP0055065 (10Methylthio-2-decanoic acid)

3D Structure for NP0055065 (10Methylthio-2-decanoic acid)