KEGG   DRUG: Ethyl vanillin
Entry
D01086                      Drug                                   
Name
Ethyl vanillin (NF)
Formula
C9H10O3
Exact mass
166.0630
Mol weight
166.17
Structure
Simcomp
Efficacy
Pharmaceutic aid (flavor)
Other DBs
CAS: 121-32-4
PubChem: 7848149
PDB-CCD: N36[PDBj]
LigandBox: D01086
NIKKAJI: J2.006K
LinkDB
KCF data

ATOM        12
            1   C8x C    18.7854  -16.6459
            2   C8x C    18.7699  -18.0469
            3   C8y C    19.9764  -18.7574
            4   C8y C    21.1984  -18.0739
            5   C8x C    21.2139  -16.6728
            6   C8y C    20.0074  -15.9553
            7   C4a C    20.0230  -14.5543
            8   O2a O    22.3974  -18.7889
            9   O1a O    19.9608  -20.1584
            10  O4a O    21.2450  -13.8708
            11  C1b C    23.6134  -18.1082
            12  C1a C    24.8173  -18.8193
BOND        12
            1     6   1 2
            2     6   7 1
            3     1   2 1
            4     4   8 1
            5     2   3 2
            6     3   9 1
            7     3   4 1
            8     7  10 2
            9     4   5 2
            10    8  11 1
            11    5   6 1
            12   11  12 1

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