COMPOUND: C08662
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Entry
C08662 Compound
Name
Barbinine;
Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-
Formula
C36H46N2O10
Exact mass
666.3152
Mol weight
666.7578
Structure
Mol file
KCF file
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Brite
Phytochemical compounds [BR:
br08003
]
Alkaloids
Alkaloids derived by amination reactions
Terpenoid alkaloids
C08662 Barbinine
BRITE hierarchy
Other DBs
CAS:
123497-99-4
PubChem:
10855
ChEBI:
2992
KNApSAcK:
C00001618
3DMET:
B02310
NIKKAJI:
J672.132J
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All DBs
KCF data
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ATOM 48
1 C1z C 27.9119 -15.7172
2 C1y C 27.9177 -16.9877
3 C1y C 27.8303 -14.3769
4 C1y C 28.9025 -14.9131
5 C1y C 26.8104 -15.0821
6 C1z C 26.8104 -17.6403
7 C1y C 28.9259 -17.7917
8 C1z C 30.1669 -17.4946
9 N1y N 26.4260 -16.4281
10 C1y C 30.1495 -15.1812
11 C1x C 28.7626 -13.6486
12 C1x C 25.6975 -15.7172
13 O2a O 26.8047 -13.8118
14 C1x C 26.4724 -18.8640
15 C1x C 25.6975 -16.9934
16 C1b C 27.4283 -18.7416
17 O2a O 28.9200 -19.0622
18 C1z C 30.7206 -16.3291
19 O1a O 31.0702 -18.3920
20 C1b C 25.1148 -15.7931
21 C5x C 30.7964 -14.0739
22 C1y C 29.9339 -13.1242
23 C1a C 25.6975 -13.1766
24 O7a O 27.4283 -20.0119
25 C1a C 30.0855 -19.8373
26 C1x C 32.1308 -15.6124
27 O1a O 31.8161 -16.9584
28 C1a C 24.0075 -16.4281
29 O5x O 32.6261 -13.0426
30 C1y C 31.2101 -13.1183
31 C7a C 26.3327 -20.6413
32 O2a O 31.8394 -12.0053
33 C8y C 26.3210 -21.9234
34 O6a O 25.3481 -20.0062
35 C1a C 31.0468 -10.7056
36 C8y C 25.2021 -22.5468
37 C8x C 27.4166 -22.5585
38 N1y N 24.1125 -21.9058
39 C8x C 25.2021 -23.8230
40 C8x C 27.4107 -23.8347
41 C5x C 23.7802 -20.6005
42 C5x C 23.0402 -22.5994
43 C8x C 26.3094 -24.4757
44 C1x C 22.4983 -20.6122
45 O5x O 24.4038 -19.5516
46 C1y C 22.0439 -21.8011
47 O5x O 23.0345 -23.8697
48 C1a C 20.8084 -22.1274
BOND 55
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 8 3 1 #Down
8 3 9 1
9 4 10 1
10 4 11 1
11 5 12 1
12 5 13 1 #Down
13 6 14 1 #Down
14 6 15 1
15 6 16 1 #Up
16 7 17 1 #Up
17 8 18 1
18 8 19 1
19 9 20 1
20 10 21 1
21 11 22 1
22 13 23 1
23 16 24 1
24 17 25 1
25 18 26 1
26 18 27 1 #Up
27 20 28 1
28 21 29 2
29 22 30 1
30 24 31 1
31 30 32 1 #Up
32 31 33 1
33 31 34 2
34 32 35 1
35 33 36 2
36 33 37 1
37 36 38 1
38 36 39 1
39 37 40 2
40 38 41 1
41 38 42 1
42 39 43 2
43 41 44 1
44 41 45 2
45 42 46 1
46 42 47 2
47 46 48 1 #Up
48 7 8 1
49 9 14 1
50 10 18 1
51 12 15 1
52 21 22 1
53 26 30 1
54 40 43 1
55 44 46 1
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