KEGG   COMPOUND: C10847Help
Entry
C10847                      Compound                               

Name
Benzoylecgonine
Formula
C16H19NO4
Exact mass
289.1314
Mol weight
289.3264
Structure
Mol fileKCF fileDB search
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from ornithine
   Tropane alkaloids
    C10847  Benzoylecgonine
BRITE hierarchy
Other DBs
CAS: 519-09-5
PubChem: 13030
ChEBI: 41001
ChEMBL: CHEMBL1231248 CHEMBL608547
KNApSAcK: C00002280
PDB-CCD: BCG[PDBj]
3DMET: B05493
NIKKAJI: J10.353E
LinkDB All DBs
KCF data Show

ATOM        21
            1   O7a O    27.2594  -18.2950
            2   C7a C    27.9184  -19.6423
            3   C8y C    29.1900  -19.6366
            4   O6a O    27.3059  -20.6573
            5   C8x C    29.8258  -20.7390
            6   C8x C    29.8199  -18.5340
            7   C8x C    31.0974  -20.7390
            8   C8x C    31.1033  -18.5340
            9   C8x C    31.7390  -19.6366
            10  C1y C    25.6663  -18.6521
            11  C1y C    24.6681  -17.1327
            12  C1x C    24.6681  -18.1728
            13  C1y C    23.2069  -17.1327
            14  C1y C    23.1242  -18.1728
            15  N1y N    22.3638  -16.2091
            16  C1x C    22.1725  -17.7401
            17  C1x C    21.6349  -18.8420
            18  C1a C    22.3567  -14.7697
            19  C6a C    25.3169  -15.9044
            20  O6a O    26.7056  -15.8693
            21  O6a O    24.6121  -14.6921
BOND        23
            1     2   3 1
            2     2   4 2
            3     3   5 1
            4     3   6 2
            5     5   7 2
            6     6   8 1
            7     7   9 1
            8     8   9 2
            9     1   2 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  15 1
            18   16  17 1
            19   15  18 1
            20   11  19 1 #Up
            21   19  20 1
            22   19  21 2
            23   10   1 1 #Up

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