Np mrd loader

Showing NP-Card for 1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one (NP0321388)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-11 23:34:24 UTC
Updated at2022-09-11 23:34:24 UTC
NP-MRD IDNP0321388
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one
DescriptionSCHEMBL484282 belongs to the class of organic compounds known as organic thiosulfates. These are organic compounds containing the thiosulfate oxoanion, with the formula [S2O3]2-, or its conjugate base. 1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one is found in Allium ampeloprasum and Allium sativum. Based on a literature review very few articles have been published on SCHEMBL484282.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)


  Mrv1652309122201342D          

  8  7  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
Download

3D MOL for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.7294   -0.3640   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7272    0.1994    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.3241   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -0.3675    0.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.3221    0.1036 S   0  0  2  0  0  6  0  0  0  0  0  0
   -2.3299   -1.5870   -0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    1.0293   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.3401    1.4056 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902   -0.4205    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.7849   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.5992    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    1.3983   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -0.1556   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.7915   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  6
  5  6  2  0
  5  8  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  7 14  1  0
  3 12  1  0
  3 13  1  0
  2 11  1  0
  1  9  1  0
  1 10  1  0
M  END
Download

3D SDF for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)


  Mrv1652309122201342D          

  8  7  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0321388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(=O)(=S)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S2/c1-2-3-6-8(4,5)7/h2H,1,3H2,(H,4,5,7)

> <INCHI_KEY>
FIDNEKIKYLOGTF-UHFFFAOYSA-N

> <FORMULA>
C3H6O3S2

> <MOLECULAR_WEIGHT>
154.2

> <EXACT_MASS>
153.975836401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.742481872256796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-1-(prop-2-en-1-yloxy)-1lambda6-disulfen-1-one

> <JCHEM_LOGP>
1.1575281069999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9999999999999996

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
35.4067

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-(prop-2-en-1-yloxy)-1lambda6-disulfen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)

Download
PDB for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

Download
3D PDB for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)
Download
SMILES for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)
OS(=O)(=S)OCC=C
Download
INCHI for NP0321388 (1-hydroxy-1-(prop-2-en-1-yloxy)-1λ⁶-disulfen-1-one)
InChI=1S/C3H6O3S2/c1-2-3-6-8(4,5)7/h2H,1,3H2,(H,4,5,7)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC3H6O3S2
Average Mass154.2000 Da
Monoisotopic Mass153.97584 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OS(=O)(=S)OCC=C
InChI Identifier
InChI=1S/C3H6O3S2/c1-2-3-6-8(4,5)7/h2H,1,3H2,(H,4,5,7)
InChI KeyFIDNEKIKYLOGTF-UHFFFAOYSA-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
Allium ampeloprasumLOTUS Database
Allium sativumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic thiosulfates. These are organic compounds containing the thiosulfate oxoanion, with the formula [S2O3]2-, or its conjugate base.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic oxoanionic compounds  
Sub ClassOrganic thiosulfates  
Direct ParentOrganic thiosulfates  
Alternative Parents
Substituents
  • Organic thiosulfate
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9644210  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11469380  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]