KEGG   COMPOUND: C18192Help
Entry
C18192                      Compound                               

Name
Vitamin D4;
22-Dihydroergocalciferol;
(5Z,7E)-(3S)-9,10-Seco-5,7,10(19)-ergostatrien-3-ol
Formula
C28H46O
Exact mass
398.3549
Mol weight
398.6642
Structure
Mol fileKCF fileDB search
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST03 Secosteroids
   ST0303 Vitamin D4 and derivatives
    C18192  Vitamin D4
BRITE hierarchy
Other DBs
PubChem: 96024408
ChEBI: 33237
NIKKAJI: J6.266I
LinkDB All DBs
KCF data Show

ATOM        29
            1   C1x C    24.2573  -21.3713
            2   C1y C    24.2573  -22.7417
            3   C1x C    25.4221  -23.4268
            4   C1x C    26.6554  -22.7417
            5   C2y C    26.6554  -21.3713
            6   C2y C    25.4221  -20.6861
            7   C2b C    25.4221  -19.3158
            8   C2b C    26.3813  -18.3565
            9   C2y C    26.3813  -16.9862
            10  C1y C    27.5461  -16.3010
            11  C1z C    27.5461  -14.9306
            12  C1x C    26.3813  -14.2454
            13  C1x C    25.2165  -14.9306
            14  C1x C    25.2165  -16.3010
            15  C1x C    29.9443  -16.3010
            16  C1x C    29.9443  -14.9306
            17  C1y C    28.7794  -14.2454
            18  C1c C    28.7794  -12.8751
            19  C1a C    27.5461  -13.5603
            20  O1a O    23.0925  -23.4268
            21  C1b C    29.9443  -12.1899
            22  C1b C    31.1776  -12.8751
            23  C1c C    32.3424  -12.1899
            24  C1c C    33.5072  -12.8751
            25  C1a C    34.7405  -12.1899
            26  C1a C    32.3424  -10.8196
            27  C1a C    27.5899  -12.1947
            28  C1a C    33.4903  -14.2453
            29  C2a C    27.8364  -20.6763
BOND        31
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   10  15 1
            17   15  16 1
            18   16  17 1
            19   11  17 1
            20   17  18 1
            21   11  19 1 #Up
            22    2  20 1 #Down
            23   18  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   23  26 1 #Down
            29   18  27 1 #Down
            30   24  28 1
            31    5  29 2

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