COMPOUND: C04553
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Entry
C04553 Compound
Name
3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate;
4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate
Formula
C7H6O6
Exact mass
186.0164
Mol weight
186.1189
Structure
Mol file
KCF file
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Reaction
R03308
Pathway
map00362
Benzoate degradation
Enzyme
5.5.1.5
Other DBs
PubChem:
7158
ChEBI:
16989
NIKKAJI:
J1.557.068G
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KCF data
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ATOM 13
1 C7x C 17.0066 -20.3912
2 C2x C 17.3894 -21.7379
3 C2y C 18.7885 -21.7899
4 C1y C 19.2703 -20.4754
5 O7x O 18.1690 -19.6110
6 O6a O 15.6884 -19.9081
7 C1b C 20.4624 -19.8100
8 C6a C 21.6749 -20.5100
9 O6a O 22.9060 -19.7990
10 O6a O 21.6750 -21.9098
11 C6a C 19.5504 -22.9255
12 O6a O 20.9243 -22.8334
13 O6a O 18.9158 -24.2181
BOND 13
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 1 5 1
6 1 6 2
7 4 7 1
8 7 8 1
9 8 9 1
10 8 10 2
11 3 11 1
12 11 12 1
13 11 13 2
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