KEGG   COMPOUND: C08461
Entry
C08461                      Compound                               
Name
Thiarubrine A;
Thiarubrin A;
3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin
Formula
C13H8S2
Exact mass
228.0067
Mol weight
228.3326
Structure
Brite
Phytochemical compounds [BR:br08003]
 Fatty acids related compounds
  Fatty acids
   Polyynes
    C08461  Thiarubrine A
Other DBs
CAS: 63543-09-9
PubChem: 10654
ChEBI: 9538
KNApSAcK: C00001295
NIKKAJI: J489.431F
LinkDB
KCF data

ATOM        15
            1   C2y C    27.0900  -19.5300
            2   C2x C    26.3900  -18.3400
            3   S3x S    26.3900  -20.7200
            4   C3b C    28.5600  -19.5300
            5   C2x C    25.0600  -18.3400
            6   S3x S    24.9900  -20.6500
            7   C3b C    30.0300  -19.5300
            8   C2y C    24.3600  -19.5300
            9   C3b C    31.5700  -19.5300
            10  C3b C    23.0300  -19.5300
            11  C3b C    33.0400  -19.5300
            12  C3b C    21.6300  -19.5300
            13  C2b C    34.5100  -19.5300
            14  C1a C    20.3000  -19.5300
            15  C2a C    35.7000  -18.9000
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 3
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11   10  12 3
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15    6   8 1

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