Showing metabocard for carbon disulfide (MMDBc0054379)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:09:37 UTC
Update Date2025-01-16 04:20:22 UTC
Metabolite IDMMDBc0054379
Metabolite Identification
Common Namecarbon disulfide
DescriptionCarbon disulfide is found in kohlrabi. Obsolete fumigant against insects in stored grain and potatoes.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f3e1c96ab70>


  Mrv1652305271900052D          

  3  2  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f3e1c96ab70>

HMDB0036574
     RDKit          3D
Carbon disulfide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.5801    0.0062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    0.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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3D SDF for #<Metabolite:0x00007f3e1c96ab70>


  Mrv1652305271900052D          

  3  2  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054379

> <DATABASE_NAME>
MIME

> <SMILES>
S=C=S

> <INCHI_IDENTIFIER>
InChI=1S/CS2/c2-1-3

> <INCHI_KEY>
QGJOPFRUJISHPQ-UHFFFAOYSA-N

> <FORMULA>
CS2

> <MOLECULAR_WEIGHT>
76.141

> <EXACT_MASS>
75.94414138

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
6.791183445095887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanedithione

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.9455820593333333

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
22.3662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbon disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f3e1c96ab70>

HMDB0036574
     RDKit          3D
Carbon disulfide
  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.5801    0.0062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    0.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
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PDB for #<Metabolite:0x00007f3e1c96ab70>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.080   0.000   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       6.160   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f3e1c96ab70>

COMPND    HMDB0036574
HETATM    1  S1  UNL     1      -1.580   0.006   0.000  1.00  0.00           S  
HETATM    2  C1  UNL     1       0.022  -0.023   0.000  1.00  0.00           C  
HETATM    3  S2  UNL     1       1.558   0.513   0.000  1.00  0.00           S  
CONECT    1    2    2
CONECT    2    3    3
END
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SMILES for #<Metabolite:0x00007f3e1c96ab70>

S=C=S
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INCHI for #<Metabolite:0x00007f3e1c96ab70>

InChI=1S/CS2/c2-1-3
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Synonyms
ValueSource
Carbon disulphideChEBI
CS2ChEBI
Carbon bisulfideHMDB
Carbon bisulphideHMDB
Carbon disulphide, bsiHMDB
Carbon sulfide (CS2)HMDB
Dithiocarbonic anhydrideHMDB
Disulfide, carbonMeSH, HMDB
Molecular FormulaCS2
Average Mass76.141
Monoisotopic Mass75.94414138
IUPAC Namemethanedithione
Traditional Namecarbon disulfide
CAS Registry NumberNot Available
SMILES
S=C=S
InChI Identifier
InChI=1S/CS2/c2-1-3
InChI KeyQGJOPFRUJISHPQ-UHFFFAOYSA-N