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Showing NP-Card for (2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid (NP0287598)

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Record Information
Version2.0
Created at2022-09-09 16:49:32 UTC
Updated at2022-09-09 16:49:32 UTC
NP-MRD IDNP0287598
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid
Description(2R)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. (2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid is found in Asparagus officinalis. Based on a literature review very few articles have been published on (2R)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)


  Mrv1652309092218492D          

 11 10  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
Download

3D MOL for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2504   -0.3840   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    0.2902    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    0.4953    1.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8870    0.8219    0.7146 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.4415   -0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472    0.0439   -0.7324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3144   -1.1743    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -1.7065    0.4169 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    1.1699   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    0.9483    0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    2.4359   -0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    0.2562   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420   -1.4097   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3431   -0.4196   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.3650   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2418    1.3245   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -0.1963   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.9521   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -0.9500    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3413   -2.8472   -0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442    3.1771   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 11  1  0
  9 10  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  6
  7 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
M  END
Download

3D SDF for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)


  Mrv1652309092218492D          

 11 10  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)SC[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)/t5-/m1/s1

> <INCHI_KEY>
PXKKBEIPDBKGPW-RXMQYKEDSA-N

> <FORMULA>
C6H10O3S2

> <MOLECULAR_WEIGHT>
194.26

> <EXACT_MASS>
194.00713653

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.958763010447434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

> <JCHEM_LOGP>
0.8019804466666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.171516623370586

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.121014111704437

> <JCHEM_PKA_STRONGEST_BASIC>
-6.019432218931654

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
46.9195

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)

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PDB for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -5.335   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       3.850  -4.001   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       8.470  -6.668   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.470  -4.001   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    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)
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SMILES for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)
CC(=O)SC[C@@H](CS)C(O)=O
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INCHI for NP0287598 ((2r)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid)
InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)/t5-/m1/s1
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View in JSmol
Synonyms
ValueSource
(2R)-3-(Acetylsulfanyl)-2-(sulfanylmethyl)propanoateGenerator
(2R)-3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoateGenerator
(2R)-3-(Acetylsulphanyl)-2-(sulphanylmethyl)propanoic acidGenerator
Chemical FormulaC6H10O3S2
Average Mass194.2600 Da
Monoisotopic Mass194.00714 Da
IUPAC Name(2R)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid
Traditional Name(2R)-3-(acetylsulfanyl)-2-(sulfanylmethyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)SC[C@@H](CS)C(O)=O
InChI Identifier
InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)/t5-/m1/s1
InChI KeyPXKKBEIPDBKGPW-RXMQYKEDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Asparagus officinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentBranched fatty acids  
Alternative Parents
Substituents
  • Branched fatty acid
    • 

  • Thiocarboxylic acid ester
    • 

  • Carbothioic s-ester
    • 

  • Alkylthiol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Thiocarboxylic acid or derivatives
    • 

  • Sulfenyl compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organosulfur compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.8ChemAxon
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.92 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound154497388  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]