Showing metabocard for a sulfurated [sulfur carrier] (MMDBc0032109)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-11-18 02:02:45 UTC
Update Date2025-11-05 17:13:04 UTC
Metabolite IDMMDBc0032109
Metabolite Identification
Common Namea sulfurated [sulfur carrier]
DescriptionA sulfurated [sulfur carrier] is a sulfur-containing compound that belongs to the class of metabolites known as thiol compounds. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological roles and implications.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fc974573218>


  Mrv1652306032000052D          

  2  1  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fc974573218>

HMDB0038209
     RDKit          3D
Humulene epoxide I
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7443    0.0453    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.0440   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.6945   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.1963    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.0403   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.7567   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.0251   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    0.1177    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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3D SDF for #<Metabolite:0x00007fc974573218>


  Mrv1652306032000052D          

  2  1  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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032109

> <DATABASE_NAME>
MIME

> <SMILES>
CC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6/c1-2/h1-2H3

> <INCHI_KEY>
OTMSDBZUPAUEDD-UHFFFAOYSA-N

> <FORMULA>
C2H6

> <MOLECULAR_WEIGHT>
30.069

> <EXACT_MASS>
30.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.464031019314363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.3528632326666667

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
11.0042

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fc974573218>

HMDB0038209
     RDKit          3D
Humulene epoxide I
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7443    0.0453    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.0440   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541   -0.6945   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.1963    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288    1.0403   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.7567   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.0251   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    0.1177    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
  2  7  1  0
  2  8  1  0
M  END
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PDB for #<Metabolite:0x00007fc974573218>

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00007fc974573218>

COMPND    HMDB0038209
HETATM    1  C1  UNL     1       0.744   0.045   0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.771  -0.044  -0.058  1.00  0.00           C  
HETATM    3  H1  UNL     1       1.254  -0.695  -0.594  1.00  0.00           H  
HETATM    4  H2  UNL     1       0.991  -0.196   1.110  1.00  0.00           H  
HETATM    5  H3  UNL     1       1.129   1.040  -0.201  1.00  0.00           H  
HETATM    6  H4  UNL     1      -1.087   0.757  -0.746  1.00  0.00           H  
HETATM    7  H5  UNL     1      -1.008  -1.025  -0.493  1.00  0.00           H  
HETATM    8  H6  UNL     1      -1.252   0.118   0.922  1.00  0.00           H  
CONECT    1    2    3    4    5
CONECT    2    6    7    8
END
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SMILES for #<Metabolite:0x00007fc974573218>

CC
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INCHI for #<Metabolite:0x00007fc974573218>

InChI=1S/C2H6/c1-2/h1-2H3
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Synonyms
ValueSource
AethanChEBI
BimethylChEBI
C2H6ChEBI
CH3-CH3ChEBI
DimethylChEBI
EthanChEBI
Ethyl hydrideChEBI
MethylmethaneChEBI
R-170ChEBI
EthaneHMDB
Molecular FormulaC2H6
Average Mass30.069
Monoisotopic Mass30.046950192
IUPAC Nameethane
Traditional Nameethane
CAS Registry NumberNot Available
SMILES
CC
InChI Identifier
InChI=1S/C2H6/c1-2/h1-2H3
InChI KeyOTMSDBZUPAUEDD-UHFFFAOYSA-N