COMPOUND: C11456
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Entry
C11456 Compound
Name
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol
Formula
C9H12O4
Exact mass
184.0736
Mol weight
184.1892
Structure
Mol file
KCF file
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PubChem:
13627
ChEBI:
10471
NIKKAJI:
J2.774.552K
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KCF data
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ATOM 13
1 C2x C 26.8304 -20.5674
2 C2x C 26.8304 -21.9673
3 C2x C 28.0468 -22.6638
4 C1y C 29.2559 -21.9673
5 C1y C 29.2559 -20.5674
6 C2y C 28.0468 -19.8638
7 O1a O 30.4698 -19.8647
8 O1a O 30.4698 -22.6629
9 C1c C 28.0485 -18.4638
10 C6a C 26.8360 -17.7658
11 C1a C 29.2628 -17.7688
12 O6a O 26.8377 -16.3659
13 O6a O 25.6216 -18.4607
BOND 13
1 5 7 1 #Up
2 1 2 1
3 4 8 1 #Up
4 2 3 2
5 6 9 1
6 3 4 1
7 9 10 1
8 4 5 1
9 9 11 1
10 5 6 1
11 10 12 1
12 6 1 2
13 10 13 2
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