Showing metabocard for Enzyme N6-(dihydrolipoyl)lysine (MMDBc0031911)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:54:36 UTC
Update Date2024-04-30 19:53:43 UTC
Metabolite IDMMDBc0031911
Metabolite Identification
Common NameEnzyme N6-(dihydrolipoyl)lysine
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fed164af960>


  Mrv0541 05161318262D          

  5  4  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fed164af960>

HMDB0060514
     RDKit          3D
trans-3-Chloro-2-propene-1-ol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2914    0.8465   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.4913   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5197   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.5848   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.4178   -0.5601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.0578   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.9745    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.9848   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -1.4862   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.5497   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for #<Metabolite:0x00007fed164af960>


  Mrv0541 05161318262D          

  5  4  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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031911

> <DATABASE_NAME>
MIME

> <SMILES>
OC\C=C\Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+

> <INCHI_KEY>
HJGHXDNIPAWLLE-OWOJBTEDSA-N

> <FORMULA>
C3H5ClO

> <MOLECULAR_WEIGHT>
92.524

> <EXACT_MASS>
92.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.55456025253826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-chloroprop-2-en-1-ol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.5298702816666665

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.57758243866936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5461654413260213

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
22.2256

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-3-chloroallyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fed164af960>

HMDB0060514
     RDKit          3D
trans-3-Chloro-2-propene-1-ol
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.2914    0.8465   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.4913   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -0.5197   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    0.5848   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.4178   -0.5601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9727    1.0578   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.9745    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.9848   -1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -1.4862   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    1.5497   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  2  7  1  0
  2  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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PDB for #<Metabolite:0x00007fed164af960>

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         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
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM    5  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007fed164af960>

COMPND    HMDB0060514
HETATM    1  O1  UNL     1      -1.291   0.847  -0.228  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.898  -0.491  -0.230  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.570  -0.520  -0.345  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.312   0.585  -0.428  1.00  0.00           C  
HETATM    5 CL1  UNL     1       3.042   0.418  -0.560  1.00  0.00          CL  
HETATM    6  H1  UNL     1      -1.973   1.058  -0.901  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.281  -0.975   0.690  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.343  -0.985  -1.137  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.058  -1.486  -0.363  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.805   1.550  -0.409  1.00  0.00           H  
CONECT    1    2    6
CONECT    2    3    7    8
CONECT    3    4    4    9
CONECT    4    5   10
END
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SMILES for #<Metabolite:0x00007fed164af960>

OC\C=C\Cl
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INCHI for #<Metabolite:0x00007fed164af960>

InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+
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Synonyms
ValueSource
(e)-3-Chloro-2-propen-1-olChEBI
(e)-3-Chloroallyl alcoholChEBI
trans-3-Chloroallyl alcoholChEBI
3-Chloroallyl alcohol, (e)-isomerHMDB
3-Chloroallyl alcohol, (Z)-isomerHMDB
3-Chloro-2-propen-1-olHMDB
3-Chloroallyl alcoholHMDB
trans-3-chloro-2-Propene-1-olChEBI
Molecular FormulaC3H5ClO
Average Mass92.524
Monoisotopic Mass92.002892489
IUPAC Name(2E)-3-chloroprop-2-en-1-ol
Traditional Nametrans-3-chloroallyl alcohol
CAS Registry NumberNot Available
SMILES
OC\C=C\Cl
InChI Identifier
InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+
InChI KeyHJGHXDNIPAWLLE-OWOJBTEDSA-N