Showing metabocard for Carboxylate (MMDBc0031901)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:54:09 UTC
Update Date2022-08-31 18:25:53 UTC
Metabolite IDMMDBc0031901
Metabolite Identification
Common NameCarboxylate
DescriptionA carbon oxoacid acid carrying at least one ‚ÄíC(=O)OH group and having the structure RC(=O)OH, where R is any any monovalent functional group. Carboxylic acids are the most common type of organic acid
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdeac15d0>


  Mrv1652305261923522D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560bdeac15d0>

HMDB0060334
     RDKit          3D
1,2-Dibromoethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.2047    1.4059   -1.0259 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.0893    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -0.3297   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.3389    0.4903 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.2576    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.9801   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.4165   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -1.1869    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
M  END
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3D SDF for #<Metabolite:0x0000560bdeac15d0>


  Mrv1652305261923522D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031901

> <DATABASE_NAME>
MIME

> <SMILES>
BrCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
PAAZPARNPHGIKF-UHFFFAOYSA-N

> <FORMULA>
C2H4Br2

> <MOLECULAR_WEIGHT>
187.861

> <EXACT_MASS>
185.867975422

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
10.74054800275168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromoethane

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.8714951566666664

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.6226

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibromoethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560bdeac15d0>

HMDB0060334
     RDKit          3D
1,2-Dibromoethane
  8  7  0  0  0  0  0  0  0  0999 V2000
   -1.2047    1.4059   -1.0259 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630   -0.0893    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -0.3297   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.3389    0.4903 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.2576    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -0.9801   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.4165   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -1.1869    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  1  0
M  END
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PDB for #<Metabolite:0x0000560bdeac15d0>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Br   UNK     0       3.850  -1.334   0.000  0.00  0.00          Br+0
HETATM    4 Br   UNK     0       0.000   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x0000560bdeac15d0>

COMPND    HMDB0060334
HETATM    1 BR1  UNL     1      -1.205   1.406  -1.026  1.00  0.00          BR  
HETATM    2  C1  UNL     1      -0.763  -0.089   0.135  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.725  -0.330  -0.049  1.00  0.00           C  
HETATM    4 BR2  UNL     1       1.576   1.339   0.490  1.00  0.00          BR  
HETATM    5  H1  UNL     1      -0.972   0.258   1.171  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.371  -0.980  -0.091  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.911  -0.417  -1.152  1.00  0.00           H  
HETATM    8  H4  UNL     1       1.098  -1.187   0.521  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    5    6
CONECT    3    4    7    8
END
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SMILES for #<Metabolite:0x0000560bdeac15d0>

BrCCBr
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INCHI for #<Metabolite:0x0000560bdeac15d0>

InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2
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Synonyms
ValueSource
alpha,beta-DibromoethaneChEBI
alpha,Omega-dibromoethaneChEBI
DBEChEBI
EDBChEBI
Ethylene bromideChEBI
Ethylene dibromideChEBI
Sym-dibromoethaneChEBI
a,b-DibromoethaneGenerator
Α,β-dibromoethaneGenerator
a,Omega-dibromoethaneGenerator
Α,omega-dibromoethaneGenerator
Bromide, ethyleneHMDB
Dibromide, ethyleneHMDB
Dibromides, ethyleneHMDB
Dowfume W 85HMDB
Dowfume w85HMDB
Ethylene dibromidesHMDB
1,2 DibromoethaneHMDB
Sym dibromoethaneHMDB
Carboxylic acidGenerator
Carboxylic acidGenerator
Molecular FormulaC2H4Br2
Average Mass187.861
Monoisotopic Mass185.867975422
IUPAC Name1,2-dibromoethane
Traditional Namedibromoethane
CAS Registry NumberNot Available
SMILES
BrCCBr
InChI Identifier
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2
InChI KeyPAAZPARNPHGIKF-UHFFFAOYSA-N