Showing metabocard for Isoprene (MMDBc0049865)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:45:05 UTC
Update Date2024-04-30 20:39:49 UTC
Metabolite IDMMDBc0049865
Metabolite Identification
Common NameIsoprene
DescriptionIsoprene, also known as 2-methylbutadiene or 2-methyldivinyl, belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Isoprene has been detected, but not quantified in, a few different foods, such as carrots (Daucus carota ssp. sativus), sweet oranges (Citrus sinensis), and wild carrots (Daucus carota). This could make isoprene a potential biomarker for the consumption of these foods. Isoprene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Isoprene.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa4a00eaed8>


  Mrv1652303202019012D          

  5  4  0  0  0  0            999 V2000
    0.1105    0.4125    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa4a00eaed8>

HMDB0253673
     RDKit          3D
ISOPRENE
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.8305   -0.4478    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.5772    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.3617   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    1.3671   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.0627   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.3307    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.4451    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.5935    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    2.3625    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.1526   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.6340    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.4568   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.0376   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa4a00eaed8>


  Mrv1652303202019012D          

  5  4  0  0  0  0            999 V2000
    0.1105    0.4125    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049865

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

> <INCHI_KEY>
RRHGJUQNOFWUDK-UHFFFAOYSA-N

> <FORMULA>
C5H8

> <MOLECULAR_WEIGHT>
68.117

> <EXACT_MASS>
68.062600256

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.576581738168763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbuta-1,3-diene

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.8773858616666663

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.5764

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoprene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fa4a00eaed8>

HMDB0253673
     RDKit          3D
ISOPRENE
 13 12  0  0  0  0  0  0  0  0999 V2000
    1.8305   -0.4478    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.5772    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017    0.3617   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    1.3671   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.0627   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -0.3307    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.4451    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.5935    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812    2.3625    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.1526   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   -1.6340    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.4568   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -1.0376   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  3  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  5 13  1  0
M  END
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PDB for #<Metabolite:0x00007fa4a00eaed8>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.206   0.770   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  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for #<Metabolite:0x00007fa4a00eaed8>

COMPND    HMDB0253673
HETATM    1  C1  UNL     1       1.831  -0.448   0.209  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.017   0.577   0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.402   0.362  -0.030  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.258   1.367  -0.088  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.868  -1.063  -0.155  1.00  0.00           C  
HETATM    6  H1  UNL     1       2.905  -0.331   0.349  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.438  -1.445   0.113  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.410   1.594   0.254  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.881   2.363   0.006  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.296   1.153  -0.228  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.596  -1.634   0.741  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.349  -1.457  -1.065  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.952  -1.038  -0.263  1.00  0.00           H  
CONECT    1    2    2    6    7
CONECT    2    3    8
CONECT    3    4    4    5
CONECT    4    9   10
CONECT    5   11   12   13
END
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SMILES for #<Metabolite:0x00007fa4a00eaed8>

CC(=C)C=C
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INCHI for #<Metabolite:0x00007fa4a00eaed8>

InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
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Synonyms
ValueSource
2-Methyl-1,3-butadieneChEBI
2-MethylbutadieneChEBI
2-MethyldivinylChEBI
beta-MethylbivinylChEBI
CH2=C(CH3)CH=ch2ChEBI
IsopentadieneChEBI
IsoprenChEBI
IsoprenoChEBI
IsoterpeneChEBI
b-MethylbivinylGenerator
Β-methylbivinylGenerator
Molecular FormulaC5H8
Average Mass68.117
Monoisotopic Mass68.062600256
IUPAC Name2-methylbuta-1,3-diene
Traditional Nameisoprene
CAS Registry Number78-79-5
SMILES
CC(=C)C=C
InChI Identifier
InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
InChI KeyRRHGJUQNOFWUDK-UHFFFAOYSA-N