KEGG   COMPOUND: C13167Help
Entry
C13167                      Compound                               

Name
Dihydro-alpha-ergocryptine mesylate;
9,10alpha-Dihydro-12'-hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione monomethanesulphonate
Formula
C32H43N5O5. CH4SO3
Exact mass
673.3145
Mol weight
673.82
Structure
Mol fileKCF fileDB search
Other DBs
CAS: 14271-05-7
PubChem: 585231
ChEBI: 31487
ChEMBL: CHEMBL3707289
NIKKAJI: J220.476B
KCF data Show

ATOM        47
            1   C1z C    21.1205  -15.1100
            2   N1y N    21.1205  -16.3864
            3   C1y C    22.2146  -14.4262
            4   O2x O    19.9809  -14.4262
            5   O1a O    21.0750  -13.3081
            6   C1y C    22.2146  -17.0244
            7   C5x C    18.8412  -16.3864
            8   N1y N    23.3542  -15.1100
            9   C1x C    22.2146  -13.1497
            10  C1z C    18.8412  -15.1100
            11  C5x C    23.3542  -16.3407
            12  O5x O    17.9752  -17.2524
            13  C1x C    24.4027  -14.4718
            14  C1x C    24.4027  -13.1497
            15  N1b N    17.2457  -14.3806
            16  C1c C    18.8412  -12.6685
            17  O5x O    24.4027  -17.0244
            18  C5a C    15.7870  -15.0643
            19  C1y C    15.7870  -16.3864
            20  O5a O    14.6475  -14.4262
            21  C1x C    14.6475  -17.0244
            22  C1x C    16.8811  -17.0244
            23  C1y C    14.6475  -18.3009
            24  N1y N    16.8811  -18.3009
            25  C8y C    13.5534  -18.8935
            26  C1y C    15.7870  -18.9391
            27  C1a C    18.0207  -18.9391
            28  C8y C    13.5534  -20.2155
            29  C8x C    12.4593  -18.3009
            30  C1x C    15.7870  -20.2155
            31  C8y C    14.6475  -20.8537
            32  C8y C    12.4593  -20.8537
            33  C8x C    11.3653  -18.8935
            34  C8x C    14.6475  -22.1301
            35  N4x N    12.4593  -22.1301
            36  C8x C    11.3653  -20.2155
            37  C1a C    20.0265  -11.9848
            38  C1a C    17.7016  -11.9848
            39  C1b C    22.2230  -18.4096
            40  C1c C    23.4146  -19.0884
            41  C1a C    24.5878  -18.4020
            42  C1a C    23.4234  -20.5093
            43  S4a S    30.8827  -17.1572
            44  C1a C    29.5116  -17.1572
            45  O1d O    32.2538  -17.1572
            46  O1d O    30.8827  -15.7862
            47  O1d O    30.8827  -18.5283
BOND        52
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down
            46   39  40 1
            47   40  41 1
            48   40  42 1
            49   43  44 1
            50   43  45 1
            51   43  46 2
            52   43  47 2

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