KEGG   COMPOUND: C12471
Entry
C12471                      Compound                               

Name
Chlorobiocic acid
Formula
C21H18ClNO6
Exact mass
415.0823
Mol weight
415.8237
Structure
Reaction
Pathway
map00401  Novobiocin biosynthesis
map01110  Biosynthesis of secondary metabolites
Other DBs
CAS: 114515-20-7
PubChem: 582861
ChEBI: 31395
NIKKAJI: J2.783.682H
LinkDB
KCF data

ATOM        29
            1   C5a C    26.8462  -15.4261
            2   C8y C    28.0518  -16.1301
            3   O5a O    26.8462  -14.0310
            4   C8x C    28.0575  -17.5311
            5   C8x C    29.2583  -15.4318
            6   C8y C    29.2641  -18.2281
            7   C8x C    30.4696  -16.1243
            8   C8y C    30.4755  -17.5253
            9   C1b C    29.2641  -19.6220
            10  O1a O    31.6808  -18.2094
            11  C2b C    30.4755  -20.3260
            12  C2c C    30.4755  -21.7212
            13  C1a C    31.6808  -22.4181
            14  C1a C    29.2641  -22.4181
            15  N1b N    25.6200  -16.1350
            16  C8y C    21.8765  -14.1452
            17  C8y C    21.8765  -15.5298
            18  C8y C    20.6803  -13.4623
            19  O7x O    23.0783  -13.4449
            20  C8y C    23.0842  -16.2255
            21  C8x C    20.6803  -16.2312
            22  C8y C    19.4903  -14.1452
            23  X   Cl   20.6746  -12.0952
            24  C8y C    24.2930  -14.1335
            25  C8y C    24.3046  -15.5355
            26  O1a O    23.0842  -17.5983
            27  C8x C    19.4903  -15.5298
            28  O1a O    18.3129  -13.4682
            29  O6a O    25.4773  -13.4507
BOND        31
            1     1  15 1
            2     1   2 1
            3     1   3 2
            4     2   4 1
            5     2   5 2
            6     4   6 2
            7     5   7 1
            8     6   8 1
            9     6   9 1
            10    8  10 1
            11    9  11 1
            12   11  12 2
            13   12  13 1
            14   12  14 1
            15    7   8 2
            16   16  17 2
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 1
            23   19  24 1
            24   20  25 2
            25   20  26 1
            26   21  27 2
            27   22  28 1
            28   24  29 2
            29   25  15 1
            30   22  27 1
            31   24  25 1

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