COMPOUND: C08495
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Entry
C08495 Compound
Name
Karakin;
Endecaphillin A;
beta-D-Glucopyranose, 1,2,6-tris(3-nitropropanoate)
Formula
C15H21N3O15
Exact mass
483.0973
Mol weight
483.3383
Structure
Mol file
KCF file
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Other DBs
CAS:
1400-11-9
PubChem:
10688
ChEBI:
6112
KNApSAcK:
C00001543
NIKKAJI:
J92.792I
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KCF data
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ATOM 33
1 C1y C 29.8332 -16.7743
2 C1y C 29.8332 -18.1827
3 O2x O 28.6175 -16.0787
4 O7a O 31.0371 -16.0729
5 C1y C 28.6175 -18.8900
6 O7a O 31.0371 -18.8900
7 C1y C 27.3960 -16.7743
8 C7a C 32.2528 -16.7626
9 C1y C 27.3960 -18.1827
10 O1a O 28.6058 -20.2925
11 C7a C 31.0313 -20.2750
12 C1b C 26.1862 -16.0787
13 C1b C 33.4684 -16.0612
14 O6a O 32.2469 -18.1653
15 O1a O 26.1804 -18.8783
16 C1b C 32.2411 -20.9704
17 O6a O 29.8215 -20.9647
18 O7a O 24.9706 -16.7683
19 C1b C 34.6839 -16.7566
20 C1b C 32.2411 -22.3614
21 C7a C 23.7608 -16.0729
22 N2b N 35.8938 -16.0553 #+
23 N2b N 33.4509 -23.0628 #+
24 C1b C 22.5452 -16.7626
25 O6a O 23.7491 -14.6643
26 O3a O 35.8821 -14.6528
27 O3a O 37.1036 -16.7509 #-
28 O3a O 35.0048 -22.3557
29 O3a O 33.4392 -24.4597 #-
30 C1b C 21.3295 -16.0612
31 N2b N 20.1139 -16.7566 #+
32 O3a O 20.1080 -18.1593
33 O3a O 18.8924 -16.0553 #-
BOND 33
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 1 #Down
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1 #Up
10 6 11 1
11 7 12 1 #Up
12 8 13 1
13 8 14 2
14 9 15 1 #Down
15 11 16 1
16 11 17 2
17 12 18 1
18 13 19 1
19 16 20 1
20 18 21 1
21 19 22 1
22 20 23 1
23 21 24 1
24 21 25 2
25 22 26 2
26 22 27 1
27 23 28 2
28 23 29 1
29 24 30 1
30 30 31 1
31 31 32 2
32 31 33 1
33 7 9 1
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