KEGG   COMPOUND: C18231
Entry
C18231                      Compound                               

Name
Calcitetrol;
1alpha,24R,25-Trihydroxyvitamin D3;
(1S,3R,5Z,7E,24R,25)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
Formula
C27H44O4
Exact mass
432.324
Mol weight
432.6359
Structure
Reaction
Pathway
map00100  Steroid biosynthesis
map01100  Metabolic pathways
map04928  Parathyroid hormone synthesis, secretion and action
Enzyme
Other DBs
PubChem: 103061413
ChEBI: 47799
ChEMBL: CHEMBL3351075
LinkDB
KCF data

ATOM        31
            1   C1x C    12.6540  -18.2383
            2   C1y C    12.6540  -19.6068
            3   C1x C    13.8419  -20.2910
            4   C2y C    15.0232  -19.6068
            5   C2y C    15.0232  -18.2383
            6   C1y C    13.8419  -17.5541
            7   C1x C    16.2183  -16.1512
            8   C1x C    16.2183  -17.5196
            9   C2y C    17.4062  -18.2038
            10  C1x C    17.4062  -15.4670
            11  C1z C    18.5874  -16.1512
            12  C1y C    18.6517  -17.5196
            13  C1x C    20.9518  -17.5297
            14  C1x C    20.9577  -16.1612
            15  C1y C    19.7757  -15.4721
            16  C1c C    19.7814  -14.1035
            17  C1b C    20.9597  -13.4212
            18  C1b C    22.1417  -14.1055
            19  C1c C    23.3235  -13.4280
            20  C1d C    24.5054  -14.1122
            21  C2b C    16.2261  -20.2593
            22  C1a C    18.5754  -14.7827
            23  C1a C    18.5972  -13.4175
            24  C2b C    17.4461  -19.5537
            25  O1a O    11.4692  -20.2915
            26  C2a C    15.0157  -16.8630
            27  C1a C    25.7396  -13.4017
            28  C1a C    24.5040  -15.4928
            29  O1a O    25.7135  -14.8097
            30  O1a O    13.8443  -16.1215
            31  O1a O    23.3265  -12.0503
BOND        33
            1     2   3 1
            2    15  16 1
            3     3   4 1
            4    16  17 1
            5     7   8 1
            6    17  18 1
            7     8   9 1
            8    18  19 1
            9     9  12 1
            10   19  20 1
            11    9  24 2
            12   11  10 1
            13   24  21 1
            14   10   7 1
            15    4   5 1
            16   11  22 1 #Up
            17    5   6 1
            18   16  23 1 #Down
            19    6   1 1
            20    1   2 1
            21   11  12 1
            22   13  14 1
            23   21   4 2
            24   14  15 1
            25   15  11 1
            26    2  25 1 #Up
            27   12  13 1
            28    5  26 2
            29   20  27 1
            30   20  28 1
            31   20  29 1
            32    6  30 1 #Down
            33   19  31 1 #Up

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