COMPOUND: C08714
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Entry
C08714 Compound
Name
Thalicsessine;
21-(2-Hydroxyethyl)-6,21-secohetisan-6,11,19-trione
Formula
C22H27NO4
Exact mass
369.194
Mol weight
369.4541
Structure
Mol file
KCF file
DB search
Brite
Phytochemical compounds [BR:
br08003
]
Alkaloids
Alkaloids derived by amination reactions
Terpenoid alkaloids
C08714 Thalicsessine
BRITE hierarchy
Other DBs
CAS:
113807-86-6
PubChem:
10907
ChEBI:
9511
KNApSAcK:
C00001670
3DMET:
B02347
NIKKAJI:
J2.766.805D
LinkDB
All DBs
KCF data
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ATOM 27
1 C1z C 27.0140 -17.0853
2 C1y C 28.1721 -16.4244
3 C1y C 27.0023 -15.7576
4 C1y C 27.0081 -18.4189
5 C1x C 25.8675 -16.4185
6 C1z C 29.3186 -17.0970
7 C5x C 28.1138 -15.0966
8 C1y C 28.6401 -15.9330
9 N1y N 25.4811 -17.8749
10 C1z C 25.8675 -19.0857
11 C5x C 28.1603 -19.0916
12 C1x C 24.7095 -17.0853
13 C1x C 29.3186 -18.4306
14 C1x C 30.4768 -16.4476
15 C1y C 29.3420 -14.4415
16 O5x O 27.0198 -14.4297
17 C1x C 29.9268 -15.5878
18 C5x C 24.9211 -20.1034
19 C1b C 24.1889 -17.2081
20 C1x C 24.7095 -18.4189
21 C1a C 26.4810 -20.6525
22 O5x O 28.1429 -20.4135
23 C2y C 30.4185 -15.1140
24 C1b C 23.0424 -17.8749
25 C2a C 31.4243 -14.1665
26 O1a O 21.8901 -17.2081
27 O5x O 24.2582 -21.3237
BOND 32
1 1 2 1
2 1 3 1 #Down
3 1 4 1
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 4 11 1
11 5 12 1
12 6 13 1
13 6 14 1
14 7 15 1
15 7 16 2
16 8 17 1
17 9 18 1
18 9 19 1
19 10 20 1
20 10 21 1 #Up
21 11 22 2
22 14 23 1
23 19 24 1
24 23 25 2
25 24 26 1
26 6 8 1 #Down
27 10 18 1 #Down
28 11 13 1
29 12 20 1
30 15 17 1 #Down
31 15 23 1
32 18 27 2
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