KEGG   COMPOUND: C09005Help
Entry
C09005                      Compound                               

Name
Encecalin;
1-(7-Methoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)ethanone
Formula
C14H16O3
Exact mass
232.1099
Mol weight
232.275
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 20628-09-5
PubChem: 11197
ChEBI: 4789
ChEMBL: CHEMBL451983
KNApSAcK: C00002426
3DMET: B02604
NIKKAJI: J21.215F
KCF data Show

ATOM        17
            1   C8y C    28.7167  -19.6810
            2   C8y C    28.6993  -18.2883
            3   C8x C    27.4229  -20.3630
            4   C2x C    29.8357  -20.4211
            5   C8x C    27.4987  -17.5480
            6   O2x O    29.9288  -17.6296
            7   C8y C    26.2223  -19.6287
            8   C2x C    31.0654  -19.7627
            9   C8y C    26.2573  -18.2124
            10  C1z C    31.1119  -18.3640
            11  C5a C    24.9869  -20.3047
            12  O2a O    25.0509  -17.4839
            13  C1a C    32.1318  -17.3966
            14  C1a C    32.2018  -19.1740
            15  O5a O    25.0219  -21.7034
            16  C1a C    23.7921  -19.5703
            17  C1a C    23.8212  -18.1483
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   11  16 1
            16   12  17 1
            17    7   9 1
            18    8  10 1

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