KEGG   COMPOUND: C08458
Entry
C08458                      Compound                               
Name
Safynol;
(2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol
Formula
C13H12O2
Exact mass
200.0837
Mol weight
200.23
Structure
Brite
Lipids [BR:br08002]
 FA  Fatty acyls
  FA05 Fatty alcohols
   C08458  Safynol
Other DBs
CAS: 27978-14-9
PubChem: 10651
ChEBI: 8995
LIPIDMAPS: LMFA05000697
KNApSAcK: C00001292
NIKKAJI: J17.357F
LinkDB
KCF data

ATOM        15
            1   C3b C    25.4435  -19.2616
            2   C2b C    23.9548  -19.2673
            3   C3b C    26.9438  -19.2557
            4   C3b C    28.4441  -19.2499
            5   C3b C    29.9444  -19.2382
            6   C3b C    31.4390  -19.2323
            7   C3b C    32.9393  -19.2265
            8   C2b C    34.4396  -19.2206
            9   C2b C    35.5663  -19.8687
            10  C1a C    36.6872  -19.2206
            11  C2b C    22.7276  -18.5500
            12  C1c C    21.5151  -19.2500
            13  C1b C    20.3027  -18.5500
            14  O1a O    19.0903  -19.2500
            15  O1a O    21.5151  -20.6498
BOND        14
            1     1   2 1
            2     1   3 3
            3     3   4 1
            4     4   5 3
            5     5   6 1
            6     6   7 3
            7     7   8 1
            8     8   9 2
            9     9  10 1
            10    2  11 2
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   12  15 1 #Up

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