KEGG   COMPOUND: C22116
Entry
C22116                      Compound                               

Name
3beta-Hydroxy-4beta,14alpha-dimethyl-9beta,19-cyclo-5alpha-ergost-24(24(1))-en-4alpha-carboxylate
Formula
C31H50O3
Exact mass
470.376
Mol weight
470.7269
Structure
Reaction
Pathway
map00100  Steroid biosynthesis
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Module
M00917  Phytosterol biosynthesis, squalene 2,3-epoxide => campesterol/sitosterol
Enzyme
1.1.1.418       1.14.18.10
Other DBs
PubChem: 405226308
ChEMBL: CHEMBL331318
LinkDB
KCF data

ATOM        34
            1   C1z C    16.2910  -16.5695
            2   C1z C    15.0379  -17.2657
            3   C1y C    17.4049  -17.2657
            4   C1x C    14.9683  -15.8733
            5   C1x C    16.2910  -15.1075
            6   C1y C    15.0379  -18.6580
            7   C1x C    13.8544  -16.5695
            8   C1z C    18.6580  -16.5695
            9   C1x C    17.4049  -18.6580
            10  C1x C    17.4745  -14.4809
            11  C1z C    13.8544  -19.3542
            12  C1x C    16.2214  -19.3542
            13  C1x C    12.6709  -17.2657
            14  C1z C    18.7277  -15.1771
            15  C1x C    21.0250  -16.5695
            16  C1a C    18.6580  -17.9619
            17  C1y C    12.6709  -18.6580
            18  C1y C    19.9112  -14.4809
            19  C1a C    18.7277  -13.7848
            20  C1x C    21.0250  -15.1771
            21  O1a O    11.4874  -19.3542
            22  C1c C    19.9112  -13.0886
            23  C1b C    21.0250  -12.4620
            24  C1a C    18.7277  -12.4620
            25  C1b C    22.2086  -13.0886
            26  C2c C    23.3921  -12.4620
            27  C1c C    24.5756  -13.0886
            28  C2a C    23.3921  -11.0697
            29  C1a C    24.5756  -14.4809
            30  C1a C    25.7591  -12.3924
            31  C1a C    13.1582  -20.5377
            32  C6a C    14.1329  -20.8162
            33  O6a O    15.2467  -21.3035
            34  O6a O    13.0604  -21.7262
BOND        38
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    8  16 1 #Down
            16   11  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   17  21 1 #Up
            21   18  22 1
            22   22  23 1
            23   22  24 1 #Down
            24   23  25 1
            25   25  26 1
            26   26  27 1
            27   26  28 2
            28   27  29 1
            29   27  30 1
            30    2   4 1 #Up
            31    9  12 1
            32   10  14 1
            33   13  17 1
            34   18  20 1
            35   11  31 1 #Up
            36   11  32 1 #Down
            37   32  33 2
            38   32  34 1

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