KEGG   COMPOUND: C07712Help
Entry
C07712                      Compound                               

Name
Secalciferol;
24(R),25-Dihydroxyvitamin D3;
(24R),25-Dihydroxyvitamin D3;
(3S,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol
Formula
C27H44O3
Exact mass
416.329
Mol weight
416.6365
Structure
Mol fileKCF fileDB search
Remark
Same as: D00628
Reaction
Pathway
map00100  Steroid biosynthesis
map01100  Metabolic pathways
Enzyme
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST03 Secosteroids
   ST0302 Vitamin D3 and derivatives
    C07712  Secalciferol
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D00628  Secalciferol (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 55721-11-4
PubChem: 9914
ChEBI: 28818
ChEMBL: CHEMBL1590076 CHEMBL1892806 CHEMBL47183
LipidBank: VVD0300
3DMET: B05256
NIKKAJI: J458.721I
KCF data Show

ATOM        30
            1   C1z C    18.6744  -16.1701
            2   C1y C    18.6683  -17.5356
            3   C1y C    19.8590  -15.4932
            4   C1x C    17.4899  -15.4873
            5   C2y C    17.4899  -18.2241
            6   C1x C    21.0376  -17.5473
            7   C1x C    21.0436  -16.1818
            8   C1c C    19.8650  -14.1218
            9   C1x C    16.3109  -16.1701
            10  C2b C    17.4955  -19.5897
            11  C1x C    16.3109  -17.5356
            12  C1b C    21.0553  -13.4448
            13  C1a C    18.6860  -13.4332
            14  C2b C    16.3168  -20.2784
            15  C1b C    22.2399  -14.1334
            16  C2y C    15.1263  -19.5955
            17  C1c C    23.4246  -13.4565
            18  C2y C    15.1263  -18.2359
            19  C1x C    13.9417  -20.2900
            20  C1d C    24.6091  -14.1451
            21  O1a O    23.4303  -12.0853
            22  C1x C    13.9359  -17.5530
            23  C2a C    15.1321  -16.8995
            24  C1y C    12.7631  -19.6071
            25  C1a C    25.7937  -13.4625
            26  C1a C    24.6151  -15.5516
            27  O1a O    25.7878  -14.9271
            28  C1x C    12.7571  -18.2417
            29  O1a O    11.5552  -20.3017
            30  C1a C    18.6744  -14.7729
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12    8  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   14  16 2
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   18  23 2
            23   19  24 1
            24   20  25 1
            25   20  26 1
            26   20  27 1
            27   22  28 1
            28   24  29 1 #Up
            29    6   7 1
            30    9  11 1
            31   24  28 1
            32    1  30 1 #Up

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