NP-MRD: Showing NP-Card for 2-(3'-methylthio)propylmalate (NP0339796)

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Record Information

Version

2.0

Created at

2024-09-11 23:35:59 UTC

Updated at

2024-09-11 23:35:59 UTC

NP-MRD ID

NP0339796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3'-methylthio)propylmalate

Description

2-(3'-Methylthio)propylmalate belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review very few articles have been published on 2-(3'-methylthio)propylmalate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302082D          

 14 13  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  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  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
M  CHG  2  12  -1  14  -1
M  END
> <DATABASE_ID>
NP0339796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCCC(O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2

> <INCHI_KEY>
WLOKFRZXOVZGIN-UHFFFAOYNA-L

> <FORMULA>
C8H12O5S

> <MOLECULAR_WEIGHT>
220.24

> <EXACT_MASS>
220.04164182

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.003330268050767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate

> <JCHEM_LOGP>
0.4879155073333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.609317790075174

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7040679607304283

> <JCHEM_PKA_STRONGEST_BASIC>
-4.06647521854038

> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001

> <JCHEM_REFRACTIVITY>
72.99600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylthiopropyl)malate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   6.668   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.540   8.002   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       0.770   9.336   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.206   1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.874   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.207   2.667   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2   13   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9   10                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Value	Source
2-(3'-Methylthio)propylmalic acid	Generator

Chemical Formula

C₈H₁₂O₅S

Average Mass

220.2400 Da

Monoisotopic Mass

220.04164 Da

IUPAC Name

2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate

Traditional Name

2-(3-methylthiopropyl)malate

CAS Registry Number

Not Available

SMILES

CSCCCC(O)(CC([O-])=O)C([O-])=O

InChI Identifier

InChI=1/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2

InChI Key

WLOKFRZXOVZGIN-UHFFFAOYNA-L

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Medium-chain hydroxy acids and derivatives

Direct Parent

Medium-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Medium-chain hydroxy acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organosulfur compound
Carbonyl group
Alcohol
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dicarboxylic acid dianion (CHEBI:58817 )
a small molecule (CPDQT-31 )

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	0.49	ChemAxon
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73 m³·mol⁻¹	ChemAxon
Polarizability	21 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-(3'-methylthio)propylmalate (NP0339796)

MOL for NP0339796 (2-(3'-methylthio)propylmalate)

3D MOL for NP0339796 (2-(3'-methylthio)propylmalate)

3D SDF for NP0339796 (2-(3'-methylthio)propylmalate)

3D-SDF for NP0339796 (2-(3'-methylthio)propylmalate)

PDB for NP0339796 (2-(3'-methylthio)propylmalate)

3D PDB for NP0339796 (2-(3'-methylthio)propylmalate)

SMILES for NP0339796 (2-(3'-methylthio)propylmalate)

INCHI for NP0339796 (2-(3'-methylthio)propylmalate)

Structure for NP0339796 (2-(3'-methylthio)propylmalate)

3D Structure for NP0339796 (2-(3'-methylthio)propylmalate)