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

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 02:02:45 UTC
Update Date2024-04-30 19:54:27 UTC
Metabolite IDMMDBc0032109
Metabolite Identification
Common Namea sulfurated [sulfur carrier]
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4e0297e08>


  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:0x00007fa4e0297e08>

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:0x00007fa4e0297e08>


  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:0x00007fa4e0297e08>

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:0x00007fa4e0297e08>

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:0x00007fa4e0297e08>

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:0x00007fa4e0297e08>

CC
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INCHI for #<Metabolite:0x00007fa4e0297e08>

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