KEGG   COMPOUND: C11321Help
Entry
C11321                      Compound                               

Name
3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate;
CHAPS
Formula
C32H58N2O7S
Exact mass
614.3965
Mol weight
614.8771
Structure
Mol fileKCF fileDB searchJmolKegDraw
Other DBs
CAS: 
75621-03-3
PubChem: 
ChEBI: 
PDB-CCD: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        42
            1   C1x C    17.3054  -21.2964
            2   C1y C    17.3054  -22.6728
            3   C1x C    18.4904  -23.3506
            4   C1x C    18.4904  -20.5978
            5   C1z C    19.6754  -21.2964
            6   C1y C    19.6695  -22.6728
            7   C1x C    20.8562  -23.3589
            8   C1y C    22.0493  -22.6832
            9   C1y C    20.8680  -20.6061
            10  C1y C    22.0486  -21.3110
            11  C1y C    22.0773  -18.5645
            12  C1x C    20.8770  -19.2342
            13  C1z C    23.2579  -19.2625
            14  C1y C    23.2343  -20.6403
            15  C1x C    25.6213  -20.6811
            16  C1x C    25.6448  -19.3033
            17  C1y C    24.4593  -18.5896
            18  C1c C    24.4627  -17.2166
            19  C1b C    25.6557  -16.5249
            20  C1b C    26.8415  -17.2094
            21  C5a C    28.0274  -16.5178
            22  N1b N    29.2203  -17.2025
            23  C1b C    30.4062  -16.5108
            24  C1b C    31.5920  -17.1954
            25  C1b C    32.7848  -16.5037
            26  N1d N    33.9778  -17.1883 #+
            27  C1b C    35.1636  -16.4966
            28  C1b C    36.3495  -17.1813
            29  C1a C    23.3370  -16.0342
            30  C1a C    23.2487  -18.1672
            31  O1a O    22.0771  -17.1883
            32  C1a C    19.6629  -19.9271
            33  O1a O    23.2362  -23.3718
            34  O1a O    16.1101  -23.3594
            35  O5a O    28.0243  -15.1413
            36  C1a C    32.8272  -18.0424
            37  C1a C    35.0718  -18.0424
            38  C1b C    37.5425  -16.4896
            39  S4a S    38.7283  -17.1813
            40  O1d O    39.9213  -17.8518 #-
            41  O1d O    39.6458  -16.0026
            42  O1d O    37.6765  -18.2472
BOND        45
            1    21  22 1
            2     5   6 1
            3    22  23 1
            4    23  24 1
            5     9  12 1
            6    24  25 1
            7    10  14 1
            8    25  26 1
            9    13  11 1
            10   26  27 1
            11   11  12 1
            12   27  28 1
            13   13  14 1
            14   18  29 1 #Down
            15    1   2 1
            16    1   4 1
            17   13  30 1 #Up
            18    2   3 1
            19   11  31 1 #Down
            20    5   9 1
            21    6   7 1
            22    5  32 1 #Up
            23   15  16 1
            24   16  17 1
            25    8  33 1 #Down
            26   17  13 1
            27   14  15 1
            28    7   8 1
            29    2  34 1 #Down
            30   17  18 1
            31   21  35 2
            32    8  10 1
            33   26  36 1
            34   18  19 1
            35   26  37 1
            36    9  10 1
            37   28  38 1
            38   19  20 1
            39   38  39 1
            40    3   6 1
            41   39  40 1
            42   20  21 1
            43   39  41 2
            44    5   4 1
            45   39  42 2

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