COMPOUND: C16923
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Entry
C16923 Compound
Name
Bufotalin;
3beta,14,16beta-Trihydroxy-5beta-bufa-20,22-dienolide 16-acetate
Formula
C26H36O6
Exact mass
444.2512
Mol weight
444.5604
Structure
Mol file
KCF file
DB search
Brite
Compounds with biological roles [BR:
br08001
]
Steroids
24-Carbon atoms
Bufanolide derivatives
C16923 Bufotalin
Lipids [BR:
br08002
]
ST Sterol lipids
ST01 Sterols
ST0113 Bufanolides and derivatives
C16923 Bufotalin
Natural toxins [BR:
br08009
]
Venoms
Frog venoms
Bufotoxins
C16923 Bufotalin
BRITE hierarchy
Other DBs
CAS:
471-95-4
PubChem:
96023415
ChEBI:
80799
LIPIDMAPS:
LMST01130023
NIKKAJI:
J5.948J
LinkDB
All DBs
KCF data
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ATOM 32
1 C8y C 23.9136 -14.8026
2 C1x C 16.9751 -18.8057
3 C1y C 16.9751 -20.1399
4 C1x C 18.1093 -20.8073
5 C1y C 19.3101 -20.1399
6 C1z C 19.3101 -18.8057
7 C1x C 18.1093 -18.1384
8 C1x C 20.4444 -20.8073
9 C1x C 21.5786 -20.1399
10 C1y C 21.5786 -18.8057
11 C1y C 20.4444 -18.1384
12 C1z C 22.7796 -18.1384
13 C1z C 22.7796 -16.8041
14 C1x C 21.5786 -16.1370
15 C1x C 20.4444 -16.8041
16 C1x C 25.0479 -18.1384
17 C1y C 25.0479 -16.8041
18 C1y C 23.9136 -16.1370
19 C1a C 22.7796 -15.4697
20 O1a O 22.7796 -19.7397
21 C1a C 19.3101 -17.4713
22 O1a O 15.6165 -20.8692
23 C8x C 25.1238 -14.1039
24 C8x C 25.1238 -12.7068
25 C8y C 23.9136 -12.0081
26 O7x O 22.7038 -12.7068
27 C8x C 22.7038 -14.1039
28 O6a O 23.9131 -10.5695
29 O7a O 26.2367 -16.0718
30 C7a C 27.4565 -16.7760
31 C1a C 28.6762 -16.0718
32 O6a O 27.4565 -18.1842
BOND 36
1 2 3 1
2 3 4 1
3 4 5 1
4 5 6 1
5 6 7 1
6 2 7 1
7 5 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 6 11 1
12 10 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 11 15 1
17 12 16 1
18 16 17 1
19 17 18 1
20 13 18 1
21 18 1 1
22 13 19 1 #Up
23 12 20 1 #Up
24 6 21 1 #Up
25 3 22 1 #Up
26 1 23 1
27 23 24 2
28 24 25 1
29 25 26 1
30 26 27 1
31 1 27 2
32 25 28 2
33 17 29 1 #Up
34 29 30 1
35 30 31 1
36 30 32 2
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