KEGG   COMPOUND: C10429
Entry
C10429                      Compound                               
Name
Apiole
Formula
C12H14O4
Exact mass
222.0892
Mol weight
222.2372
Structure
Other DBs
CAS: 523-80-8
PubChem: 12614
ChEBI: 70353
KNApSAcK: C00002714
3DMET: B03837
NIKKAJI: J6.635D
KCF data

ATOM        16
            1   C8y C    26.1100  -18.8437
            2   C8y C    26.1043  -20.2486
            3   C8y C    27.3223  -18.1502
            4   O2x O    24.7751  -18.4125
            5   C8y C    27.3223  -20.9538
            6   O2x O    24.7694  -20.6857
            7   C8y C    28.5348  -18.8497
            8   O2a O    27.3282  -16.7513
            9   C1x C    23.9533  -19.5432
            10  C8x C    28.5348  -20.2486
            11  O2a O    27.3223  -22.3586
            12  C1b C    29.7414  -18.1619
            13  C1a C    26.1100  -16.0460
            14  C2b C    30.9537  -18.8554
            15  C2a C    32.1603  -18.1676
            16  C1a C    26.1146  -23.0559
BOND        17
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    7  12 1
            12    8  13 1
            13   12  14 1
            14   14  15 2
            15    6   9 1
            16    7  10 2
            17   11  16 1

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Chemical substance (6)   
   PubChem (1)   
   ChEBI (1)   
   3DMET (1)   
   HMDB (1)   
   KNApSAcK (1)   
   NIKKAJI (1)   
All databases (6)   

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