Marvin  09130715572D          

  5  4  0  0  0  0            999 V2000
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <ID>
CHEBI:35194

> <NAME>
isoprene

> <DEFINITION>
A hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds.

> <STAR>
3

> <SYNONYM>
isoterpene; isopreno; isoprene; isoprene; Isopren; isopentadiene; CH2=C(CH3)CH=CH2; beta-methylbivinyl; 2-methyldivinyl; 2-methylbutadiene; 2-methyl-1,3-butadiene; 2-Methyl-1,3-butadiene

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

> <FORMULA>
C5H8

> <MASS>
68.11702

> <MONOISOTOPIC_MASS>
68.06260

> <CHARGE>
0

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

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

> <INCHIKEY>
RRHGJUQNOFWUDK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
969158

> <CAS_REGISTRY_NUMBER>
78-79-5

> <GMELIN_REGISTRY_NUMBER>
1768

> <REAXYS_REGISTRY_NUMBER>
969158

> <CHEMIDPLUS>
78-79-5

> <KEGG_COMPOUND_ACCESSION>
C16521

> <METACYC_ACCESSION>
CPD-9436

> <NIST_CHEMISTRY_WEBBOOK>
78-79-5

> <WIKIPEDIA_ACCESSION>
Isoprene

> <PUBMED_CITATION>
17921528; 19011917; 8690002

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