KEGG   COMPOUND: C16987
Entry
C16987                      Compound                               
Name
Ligustilide
Formula
C12H14O2
Exact mass
190.0994
Mol weight
190.2384
Structure
Other DBs
CAS: 4431-01-0
PubChem: 96023473
ChEBI: 68232
KNApSAcK: C00032553
NIKKAJI: J13.440F
LinkDB
KCF data

ATOM        14
            1   C1x C    23.1000  -22.1200
            2   C2x C    23.1000  -23.5200
            3   C2x C    24.3124  -24.2200
            4   C2y C    25.5249  -23.5200
            5   C2y C    25.5249  -22.1200
            6   C1x C    24.3124  -21.4200
            7   C7x C    26.8564  -23.9526
            8   O7x O    27.6793  -22.8200
            9   C2y C    26.8564  -21.6874
            10  C2b C    27.2268  -20.3436
            11  C1b C    28.5748  -19.9658
            12  C1b C    28.9216  -18.6094
            13  C1a C    30.2696  -18.2315
            14  O6a O    27.2876  -25.2794
BOND        15
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    9  10 2
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15    7  14 2

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