COMPOUND: C21454
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Entry
C21454 Compound
Name
beta-1,2-Mannotriose;
beta-D-Mannopyranosyl-(1->2)-beta-D-mannopyranosyl-(1->2)-D-mannopyranose
Formula
C18H32O16
Exact mass
504.169
Mol weight
504.4371
Structure
Mol file
KCF file
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Reaction
R11544
Enzyme
3.2.1.197
Other DBs
PubChem:
329728077
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KCF data
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ATOM 34
1 C1y C 16.7626 -12.6538
2 C1y C 16.7626 -14.0578
3 O2x O 17.9735 -11.9519
4 C1b C 15.5458 -11.9519
5 C1y C 17.9735 -14.7597
6 O1a O 15.5458 -14.7597
7 C1y C 19.1960 -12.6538
8 O1a O 14.4812 -12.8646
9 C1y C 19.1960 -14.0578
10 O1a O 17.9735 -16.1636
11 O1a O 20.4069 -11.9519
12 O2a O 20.4069 -14.7597
13 C1y C 20.4069 -16.1632
14 O2x O 19.2117 -16.8531
15 C1y C 19.2116 -18.2566
16 C1y C 20.4269 -18.9585
17 C1y C 21.6222 -18.2685
18 C1y C 21.6223 -16.8650
19 C1b C 18.0130 -18.9485
20 O2a O 22.8411 -16.1615
21 O1a O 22.8254 -18.9631
22 O1a O 20.4267 -20.3555
23 O1a O 18.0130 -20.3519
24 C1y C 24.0412 -16.8547
25 O2x O 24.0412 -18.2697
26 C1y C 25.2536 -18.9696
27 C1y C 26.4661 -18.2696
28 C1y C 26.4660 -16.8546
29 C1y C 25.2536 -16.1547
30 O1a O 25.2537 -14.7701
31 O1a O 27.6673 -16.1612
32 C1b C 25.2537 -20.3699
33 O1a O 27.6741 -18.9671
34 O1a O 26.4783 -21.0770
BOND 36
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 7 11 1 #Either
11 9 12 1 #Up
12 7 9 1
13 13 12 1 #Up
14 13 14 1
15 14 15 1
16 15 16 1
17 16 17 1
18 17 18 1
19 13 18 1
20 15 19 1 #Up
21 18 20 1 #Up
22 17 21 1 #Up
23 16 22 1 #Down
24 19 23 1
25 24 20 1 #Up
26 24 25 1
27 25 26 1
28 26 27 1
29 27 28 1
30 28 29 1
31 24 29 1
32 29 30 1 #Up
33 28 31 1 #Up
34 26 32 1 #Up
35 27 33 1 #Down
36 32 34 1
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