COMPOUND: C16495
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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
Mol file
KCF file
DB search
Reaction
R08134
R08135
Pathway
map00981
Insect hormone biosynthesis
Enzyme
1.14.-.-
Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST01 Sterols
ST0101 Cholesterol and derivatives
C16495 2-Deoxyecdysone
BRITE hierarchy
Other DBs
CAS:
31575-91-4
PubChem:
47205791
ChEBI:
19566
LIPIDMAPS:
LMST01010182
NIKKAJI:
J39.048H
LinkDB
All DBs
KCF data
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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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