COMPOUND: C01853
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Entry
C01853 Compound
Name
Stipitatate;
Stipitatic acid;
3,6-Dihydroxy-5-oxo-1,3,6-cycloheptatriene-1-carboxylic acid
Formula
C8H6O5
Exact mass
182.0215
Mol weight
182.1302
Structure
Mol file
KCF file
DB search
Reaction
R03739
Enzyme
4.1.1.60
Other DBs
CAS:
4440-39-5
PubChem:
4970
ChEBI:
15957
3DMET:
B00360
NIKKAJI:
J57.868A
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All DBs
KCF data
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ATOM 13
1 C2y C 22.9374 -15.5247
2 C2x C 21.6359 -15.1994
3 C2x C 23.5645 -16.8686
4 C6a C 23.7413 -14.7788
5 C2y C 20.5813 -16.1671
6 C2y C 22.9132 -18.0357
7 O6a O 25.1137 -15.0306
8 O6a O 23.1979 -13.4722
9 C5x C 20.6066 -17.4085
10 O1a O 19.4017 -15.5216
11 C2x C 21.6664 -18.2909
12 O1a O 23.5384 -19.4637
13 O5x O 19.3948 -18.2364
BOND 13
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 2
5 3 6 1
6 4 7 1
7 4 8 2
8 5 9 1
9 5 10 1
10 6 11 2
11 6 12 1
12 9 13 2
13 9 11 1
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