COMPOUND: C09198
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Entry
C09198 Compound
Name
Terpenoid EA-I;
Excoecariatoxin;
22,23,24,25-Tetradehydro-simplexin
Formula
C30H40O8
Exact mass
528.2723
Mol weight
528.6338
Structure
Mol file
KCF file
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Brite
Phytochemical compounds [BR:
br08003
]
Terpenoids
Diterpenoids (C20)
Daphnanes
C09198 Terpenoid EA-I
BRITE hierarchy
Other DBs
CAS:
92219-48-2
PubChem:
11390
ChEBI:
9456
KNApSAcK:
C00003490
3DMET:
B05334
NIKKAJI:
J2.768.915I
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All DBs
KCF data
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ATOM 38
1 C1z C 20.6500 -16.8700
2 C1y C 21.8400 -17.4300
3 C1y C 19.4600 -17.4300
4 O2x O 21.5600 -16.2400
5 C1y C 20.6500 -15.5400
6 C1y C 22.9600 -16.7300
7 C1y C 22.1200 -18.6900
8 C1z C 19.1800 -18.6900
9 C2x C 18.3400 -16.7300
10 C1z C 22.8200 -12.3900
11 C1x C 21.7000 -14.7700
12 C1a C 19.3900 -14.9800
13 C1z C 22.9600 -15.4000
14 O2x O 24.5700 -17.0100
15 C1z C 21.2800 -19.7400
16 O2x O 22.5400 -19.7400
17 C1y C 20.0200 -19.7400
18 C5x C 17.8500 -18.6900
19 O1a O 18.9000 -20.0900
20 C2y C 17.3600 -17.5700
21 O2x O 22.8200 -14.3500
22 C2c C 24.5700 -14.5600
23 C1b C 21.9800 -20.8600
24 O1a O 19.9500 -21.0000
25 O5x O 17.2200 -19.8800
26 C1a C 16.1000 -17.2900
27 C1a C 24.5700 -13.3000
28 C2a C 25.6900 -15.2600
29 O1a O 23.2400 -20.8600
30 C2b C 22.8200 -10.9900
31 C2b C 24.0100 -10.2900
32 C2b C 24.0100 -8.8900
33 C2b C 25.2224 -8.1900
34 C1b C 25.2224 -6.7900
35 C1b C 26.4179 -6.0996
36 C1b C 27.6053 -6.7851
37 C1b C 28.7965 -6.0971
38 C1a C 29.9860 -6.7838
BOND 43
1 1 2 1
2 1 3 1
3 1 4 1 #Down
4 1 5 1
5 2 6 1
6 2 7 1
7 3 8 1
8 3 9 1
9 4 10 1
10 5 11 1
11 5 12 1 #Down
12 6 13 1
13 6 14 1 #Down
14 7 15 1
15 7 16 1
16 8 17 1
17 8 18 1
18 8 19 1 #Up
19 9 20 2
20 10 21 1
21 13 22 1 #Up
22 15 23 1 #Up
23 17 24 1 #Up
24 18 25 2
25 20 26 1
26 22 27 1
27 22 28 2
28 23 29 1
29 10 14 1
30 11 13 1
31 13 21 1 #Down
32 15 16 1
33 15 17 1
34 18 20 1
35 10 30 1
36 30 31 2
37 31 32 1
38 32 33 2
39 33 34 1
40 34 35 1
41 35 36 1
42 36 37 1
43 37 38 1
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