KEGG   COMPOUND: C19358Help
Entry
C19358                      Compound                               

Name
Carmoisine;
Azorubin;
C.I. Acid Red 14
Formula
C20H12N2O7S2. 2Na
Exact mass
501.9881
Mol weight
502.428
Structure
Mol fileKCF fileDB searchJmolKegDraw
Brite
Carcinogens [BR:br08008]
 Group 3: Not classifiable as to its carcinogenicity to humans
  Compounds
   C19358  Carmoisine
BRITE hierarchy
Other DBs
CAS: 
3567-69-9
PubChem: 
ChEBI: 
LinkDB All DBs
KCF data Show

ATOM        33
            1   C8x C    10.5700  -19.0400
            2   C8x C    10.5700  -20.4400
            3   C8x C    11.7824  -21.1400
            4   C8y C    12.9949  -20.4400
            5   C8y C    12.9949  -19.0400
            6   C8x C    11.7824  -18.3400
            7   C8y C    14.2073  -21.1400
            8   C8x C    15.4198  -20.4400
            9   C8y C    15.4198  -19.0400
            10  C8y C    14.2073  -18.3400
            11  O1a O    14.2073  -16.9400
            12  S4a S    14.2073  -22.5400
            13  O1d O    14.2073  -23.9400 #-
            14  O1d O    15.6100  -22.5400
            15  O1d O    12.8100  -22.5400
            16  N2b N    16.6124  -18.3400
            17  N2b N    17.8249  -19.0400
            18  C8y C    19.0373  -18.3400
            19  C8y C    20.2518  -19.0412
            20  C8y C    21.4642  -18.3412
            21  C8y C    21.4642  -16.9412
            22  C8x C    20.2497  -16.2400
            23  C8x C    19.0373  -16.9400
            24  C8x C    20.2518  -20.4412
            25  C8x C    21.4643  -21.1412
            26  C8x C    22.6767  -20.4412
            27  C8x C    22.6766  -19.0412
            28  S4a S    22.6964  -16.2296
            29  O1d O    23.9088  -15.5296 #-
            30  O1d O    21.9968  -15.0180
            31  O1d O    23.3968  -17.4426
            32  Z   Na   14.2100  -25.2700 #+
            33  Z   Na   25.7600  -15.3300 #+
BOND        34
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    7  12 1
            14   12  13 1
            15   12  14 2
            16   12  15 2
            17    9  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   19  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   20  27 1
            31   21  28 1
            32   28  29 1
            33   28  30 2
            34   28  31 2

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