Mrv0541 05091412082D          

  9  8  0  0  0  0            999 V2000
    3.4592   -4.1774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -3.7681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -4.1838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -3.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <ID>
CHEBI:78492

> <NAME>
diallyl trisulfide

> <DEFINITION>
An organic trisulfide that is trisulfane in which both of the hydrogens are replaced by allyl groups. A component of the essential oil of garlic and a major component of the traditional Chinese medicine allitridium, it exhibits antifungal, antitumour and antioxidant activity

> <STAR>
3

> <SYNONYM>
di-2-propenyl trisulfide; DATS; allyl trisulfide; (CH2=CHCH2S)2S

> <IUPAC_NAME>
diallyltrisulfane

> <FORMULA>
C6H10S3

> <MASS>
178.33900

> <MONOISOTOPIC_MASS>
177.99446

> <CHARGE>
0

> <SMILES>
C=CCSSSCC=C

> <INCHI>
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2

> <INCHIKEY>
UBAXRAHSPKWNCX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2050-87-5

> <REAXYS_REGISTRY_NUMBER>
1745734

> <CHEMIDPLUS>
2050-87-5

> <NIST_CHEMISTRY_WEBBOOK>
2050-87-5

> <WIKIPEDIA_ACCESSION>
Diallyl_trisulfide

> <PUBMED_CITATION>
10757551; 11020449; 22020565; 22137902; 22143535; 22525868; 22578287; 22595511; 22736270; 22919419; 23073793; 23139364; 23412769; 23430952; 23453443; 23811270; 23859039; 24084732; 24295472; 24309133; 24415872; 24440170; 24460275; 24487688; 24489685; 24557053; 24788927; 3791995; 5135721; 8024350; 9654398

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