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Showing NP-Card for (1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate (NP0208158)

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Record Information
Version2.0
Created at2022-09-05 05:02:46 UTC
Updated at2022-09-05 05:02:46 UTC
NP-MRD IDNP0208158
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate
Description (1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate is found in Asparagus officinalis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)


  Mrv1652307301920082D          

  9  9  0  0  1  0            999 V2000
    0.5678    1.1143    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  6  0  0  0
  4  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5359   -0.4868   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    0.1323   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    1.0362   -1.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578   -0.1284    0.2241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2510    1.1203    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519    0.3417    2.0999 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300   -1.2029    0.7178 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4687   -2.5408    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -0.6233   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.0972   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -0.8990    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    1.7802    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.5975    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    0.2082   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.4323   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  2  0
  7  9  1  0
  9  4  1  0
  3 10  1  0
  4 11  1  1
  5 12  1  0
  5 13  1  0
  9 14  1  0
  9 15  1  0
M  END
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3D SDF for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)


  Mrv1652307301920082D          

  9  9  0  0  1  0            999 V2000
    0.5678    1.1143    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  6  0  0  0
  4  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@H]1CS[S@](=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9-/m0/s1

> <INCHI_KEY>
WKCDMZVXQHXDPX-KTCWOMIQSA-N

> <FORMULA>
C4H6O3S2

> <MOLECULAR_WEIGHT>
166.21

> <EXACT_MASS>
165.975836401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.306044674621266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S)-1-oxo-1lambda4,2-dithiolane-4-carboxylic acid

> <JCHEM_LOGP>
0.08850000000000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.306691272962639

> <JCHEM_PKA_STRONGEST_BASIC>
-5.638334980465895

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
35.479099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S)-1-oxo-1lambda4,2-dithiolane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)

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PDB for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  S   UNK     0       1.060   2.080   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.267  -1.375   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.109  -2.943   0.000  0.00  0.00           O+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)
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SMILES for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)
OC(=O)[C@H]1CS[S@](=O)C1
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INCHI for NP0208158 ((1s,4s)-4-carboxy-1,2-dithiolan-1-ium-1-olate)
InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9-/m0/s1
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View in JSmol
Synonyms
ValueSource
Asparagusate syn-S-oxideGenerator
Chemical FormulaC4H6O3S2
Average Mass166.2100 Da
Monoisotopic Mass165.97584 Da
IUPAC Name(1S,4S)-1-oxo-1lambda4,2-dithiolane-4-carboxylic acid
Traditional Name(1S,4S)-1-oxo-1lambda4,2-dithiolane-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)[C@H]1CS[S@](=O)C1
InChI Identifier
InChI=1S/C4H6O3S2/c5-4(6)3-1-8-9(7)2-3/h3H,1-2H2,(H,5,6)/t3-,9-/m0/s1
InChI KeyWKCDMZVXQHXDPX-KTCWOMIQSA-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 1,2-dithiolane-4-carboxylic acids. These are organic compounds containing a 1,2-dithiolane ring that bears a carboxylic acid group at the 4-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDithiolanes  
Sub ClassDithiolanecarboxylic acids  
Direct Parent1,2-dithiolane-4-carboxylic acids  
Alternative Parents
Substituents
  • 1,2-dithiolane-4-carboxylic acid
    • 

  • 1,2-dithiolane
    • 

  • Thiosulfinic acid ester
    • 

  • Sulfinyl compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.088ChemAxon
pKa (Strongest Acidic)3.31ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.48 m³·mol⁻¹ChemAxon
Polarizability14.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000779  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]