COMPOUND: C08473
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Entry
C08473 Compound
Name
Cibarian;
beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)
Formula
C12H18N2O12
Exact mass
382.086
Mol weight
382.2775
Structure
Mol file
KCF file
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Other DBs
CAS:
39797-90-5
PubChem:
10666
ChEBI:
3692
KNApSAcK:
C00001531
NIKKAJI:
J585.943C
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KCF data
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ATOM 26
1 C1y C 29.8271 -18.8299
2 O2x O 28.6128 -18.1352
3 C1y C 29.8271 -20.2366
4 O7a O 31.0295 -18.1294
5 C1y C 27.3928 -18.8299
6 C1y C 28.6128 -20.9429
7 O1a O 31.0295 -20.9429
8 C7a C 32.2435 -18.8182
9 C1y C 27.3928 -20.2366
10 C1b C 26.1845 -18.1352
11 O1a O 28.6011 -22.3439
12 C1b C 33.4578 -18.1178
13 O6a O 32.2378 -20.2192
14 O1a O 26.1787 -20.9312
15 O7a O 24.9704 -18.8240
16 C1b C 34.6719 -18.8123
17 C7a C 23.7620 -18.1294
18 N2b N 35.8802 -18.1118 #+
19 C1b C 22.5480 -18.8182
20 O6a O 23.7504 -16.7225
21 O3a O 35.9385 -16.7109
22 O3a O 37.0885 -18.8066 #-
23 C1b C 21.3337 -18.1178
24 N2b N 20.1196 -18.8123 #+
25 O3a O 20.1137 -20.2133
26 O3a O 18.8996 -18.1118 #-
BOND 26
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 3 6 1
6 3 7 1 #Down
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1 #Up
11 8 12 1
12 8 13 2
13 9 14 1 #Down
14 10 15 1
15 12 16 1
16 15 17 1
17 16 18 1
18 17 19 1
19 17 20 2
20 18 21 2
21 18 22 1
22 19 23 1
23 23 24 1
24 24 25 2
25 24 26 1
26 6 9 1
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