KEGG   COMPOUND: C08462
Entry
C08462                      Compound                               
Name
Thiarubrine B;
Thiarubrin B;
3-(3-Buten-1-ynyl)-6-(1,3-pentadiynyl)-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
    C08462  Thiarubrine B
Other DBs
CAS: 71539-72-5
PubChem: 10655
ChEBI: 9539
KNApSAcK: C00001296
NIKKAJI: J489.432D
LinkDB
KCF data

ATOM        15
            1   C2y C    28.5124  -19.5883
            2   C2x C    27.8307  -18.3530
            3   S3x S    27.7899  -20.8001
            4   C3b C    29.9281  -19.6116
            5   C2x C    26.4091  -18.3299
            6   S3x S    26.3683  -20.7827
            7   C3b C    31.3381  -19.6349
            8   C2y C    25.6808  -19.5474
            9   C3b C    32.7538  -19.6290
            10  C3b C    24.3408  -19.5417
            11  C3b C    34.1695  -19.6233
            12  C3b C    23.0008  -19.5357
            13  C1a C    35.5794  -19.6174
            14  C2b C    21.6608  -19.5243
            15  C2a C    20.4374  -18.8134
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   14  15 2
            15    6   8 1

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