COMPOUND: C16922
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Entry
C16922 Compound
Name
Bufalin;
(3beta,5beta)-3,14-Dihydroxybufa-20,22-dienolide
Formula
C24H34O4
Exact mass
386.2457
Mol weight
386.5244
Structure
Mol file
KCF file
DB search
Brite
Compounds with biological roles [BR:
br08001
]
Steroids
24-Carbon atoms
Bufanolide derivatives
C16922 Bufalin
Lipids [BR:
br08002
]
ST Sterol lipids
ST01 Sterols
ST0113 Bufanolides and derivatives
C16922 Bufalin
Natural toxins [BR:
br08009
]
Venoms
Frog venoms
Bufotoxins
C16922 Bufalin
BRITE hierarchy
Other DBs
CAS:
465-21-4
PubChem:
96023414
ChEBI:
517248
LIPIDMAPS:
LMST01130001
KNApSAcK:
C00042323
PDB-CCD:
BUF
[
PDBj
]
NIKKAJI:
J5.889K
LinkDB
All DBs
KCF data
Show
ATOM 28
1 C8y C 29.2692 -16.0441
2 C1x C 22.3330 -20.5125
3 C1y C 22.3330 -21.8463
4 C1x C 23.4667 -22.5132
5 C1y C 24.6672 -21.8463
6 C1z C 24.6672 -20.5125
7 C1x C 23.4667 -19.8455
8 C1x C 25.8010 -22.5132
9 C1x C 26.9347 -21.8463
10 C1y C 26.9347 -20.5125
11 C1y C 25.8010 -19.8455
12 C1z C 28.1354 -19.8455
13 C1z C 28.1354 -18.5117
14 C1x C 26.9347 -17.8447
15 C1x C 25.8010 -18.5117
16 C1x C 30.4029 -19.8455
17 C1x C 30.4029 -18.5117
18 C1y C 29.2692 -17.8447
19 C1a C 28.1190 -17.1779
20 O1a O 28.1354 -21.5795
21 C1a C 24.6508 -19.1787
22 O1a O 21.0446 -22.5799
23 C8x C 30.4808 -15.3446
24 C8x C 30.4807 -13.9446
25 C8y C 29.2683 -13.2446
26 O7x O 28.0567 -13.9441
27 C8x C 28.0567 -15.3441
28 O6a O 29.2684 -11.8300
BOND 32
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 #Up
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
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