COMPOUND: C16819
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Entry
C16819 Compound
Name
Neotigogenin;
(3beta,5alpha,25S)-Spirostan-3-ol
Formula
C27H44O3
Exact mass
416.329
Mol weight
416.6365
Structure
Mol file
KCF file
DB search
Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST01 Sterols
ST0108 Spirostanols and derivatives
C16819 Neotigogenin
Phytochemical compounds [BR:
br08003
]
Terpenoids
Steroids
Spirostan
C16819 Neotigogenin
BRITE hierarchy
Other DBs
CAS:
470-01-9
PubChem:
96023343
ChEBI:
80752
LIPIDMAPS:
LMST01080019
NIKKAJI:
J5.934J
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All DBs
KCF data
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ATOM 30
1 C1z C 31.3186 -18.9844
2 C1y C 29.0063 -18.9844
3 O2x O 31.3186 -20.3158
4 C1x C 32.5098 -19.6151
5 O2x O 31.3186 -17.6531
6 C1y C 29.0063 -20.3158
7 C1a C 28.0253 -18.0735
8 C1y C 30.1975 -21.0165
9 C1x C 33.7010 -18.9844
10 C1x C 32.5098 -16.9524
11 C1z C 27.8151 -20.9464
12 C1x C 30.1975 -22.4178
13 C1y C 33.7010 -17.6531
14 C1y C 27.8151 -22.4178
15 C1x C 26.6940 -20.3158
16 C1a C 27.8151 -19.6151
17 C1a C 34.8221 -16.9524
18 C1y C 26.6940 -22.9784
19 C1x C 25.5028 -20.9464
20 C1y C 25.5028 -22.2777
21 C1x C 26.6940 -24.3097
22 C1z C 24.3117 -22.9784
23 C1x C 25.5028 -25.0104
24 C1y C 24.3117 -24.3097
25 C1x C 23.1906 -22.2777
26 C1a C 24.3117 -21.6471
27 C1x C 23.1906 -25.0104
28 C1x C 21.9994 -22.9784
29 C1y C 21.9994 -24.3097
30 O1a O 20.8082 -25.0104
BOND 35
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 1 #Down
5 2 6 1
6 2 7 1 #Down
7 3 8 1
8 4 9 1
9 5 10 1
10 6 11 1
11 8 12 1
12 9 13 1
13 11 14 1
14 11 15 1
15 11 16 1 #Up
16 13 17 1 #Up
17 14 18 1
18 15 19 1
19 18 20 1
20 18 21 1
21 20 22 1
22 21 23 1
23 22 24 1
24 22 25 1
25 22 26 1 #Up
26 24 27 1
27 25 28 1
28 27 29 1
29 29 30 1 #Up
30 6 8 1
31 10 13 1
32 12 14 1
33 19 20 1
34 23 24 1
35 28 29 1
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