COMPOUND: C04580
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Entry
C04580 Compound
Name
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid
Formula
C11H17NO8
Exact mass
291.0954
Mol weight
291.2546
Structure
Mol file
KCF file
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Other DBs
CAS:
24967-27-9
PubChem:
7181
ChEBI:
28062
PDB-CCD:
DAN
[
PDBj
]
NIKKAJI:
J534.549I
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KCF data
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ATOM 20
1 C2x C 14.4900 -17.4300
2 C1y C 14.4900 -18.8300
3 C1y C 15.7024 -19.5300
4 C1y C 16.9149 -18.8300
5 O2x O 16.9149 -17.4300
6 C2y C 15.7024 -16.7300
7 C6a C 15.7024 -15.3302
8 O6a O 14.4732 -14.6203
9 O6a O 16.8980 -14.6398
10 N1b N 15.7024 -20.9298
11 O1a O 13.2776 -19.5300
12 C1c C 18.1460 -19.5410
13 C5a C 14.4732 -21.6397
14 O5a O 13.2692 -20.9446
15 C1a C 14.4734 -23.0299
16 C1c C 19.3512 -18.8453
17 C1b C 20.5335 -19.5281
18 O1a O 21.7275 -18.8388
19 O1a O 19.3516 -17.4304
20 O1a O 18.1457 -20.9299
BOND 20
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 6 7 1
8 7 8 2
9 7 9 1
10 3 10 1 #Down
11 2 11 1 #Up
12 4 12 1
13 10 13 1
14 13 14 2
15 13 15 1
16 12 16 1
17 16 17 1
18 17 18 1
19 16 19 1 #Down
20 12 20 1 #Up
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