KEGG   COMPOUND: C16495
Entry
C16495                      Compound                               
Name
2-Deoxyecdysone;
(3beta,5beta,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-one
Formula
C27H44O5
Exact mass
448.3189
Mol weight
448.6353
Structure
Reaction
Pathway
map00981  Insect hormone biosynthesis
Enzyme
1.14.-.-
Other DBs
CAS: 31575-91-4
PubChem: 47205791
ChEBI: 19566
LIPIDMAPS: LMST01010182
NIKKAJI: J39.048H
LinkDB
KCF data

ATOM        32
            1   C2y C    24.9600  -21.0662
            2   C1z C    26.1478  -20.3103
            3   C1y C    23.7723  -20.3917
            4   C2x C    25.0064  -22.5011
            5   C1z C    26.1535  -19.0020
            6   C1x C    28.5407  -20.2813
            7   O1a O    26.2118  -21.7524
            8   C1z C    22.5960  -21.0778
            9   C1x C    23.8308  -19.0136
            10  C5x C    23.7839  -23.1129
            11  C1y C    27.3470  -18.3103
            12  C1x C    24.9543  -18.3217
            13  C1a C    26.1418  -17.6241
            14  C1x C    28.5347  -19.0136
            15  C1y C    22.5960  -22.4384
            16  C1x C    21.4199  -20.4089
            17  C1a C    22.5840  -19.6998
            18  O5x O    23.8302  -24.3757
            19  C1c C    27.3528  -16.9725
            20  C1x C    21.4199  -23.1188
            21  C1x C    20.2610  -21.0778
            22  C1c C    28.5174  -16.3037
            23  C1a C    26.1535  -16.0088
            24  C1y C    20.2610  -22.4384
            25  C1b C    29.6822  -16.9841
            26  O1a O    28.5058  -14.9200
            27  O1a O    19.0617  -23.1188
            28  C1b C    30.8352  -16.3095
            29  C1d C    31.9998  -16.9899
            30  C1a C    33.1645  -16.3153
            31  C1a C    31.9941  -18.6750
            32  O1a O    33.1473  -17.6588
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    6  14 1
            14    8  15 1
            15    8  16 1
            16    8  17 1 #Up
            17   10  18 2
            18   11  19 1 #Up
            19   15  20 1
            20   16  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 1
            24   22  25 1
            25   22  26 1 #Down
            26   24  27 1 #Up
            27   25  28 1
            28   28  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 1
            32    9  12 1
            33   10  15 1
            34   11  14 1
            35   21  24 1

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