COMPOUND: C23116
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Entry
C23116 Compound
Name
Ascocorynin;
4-Hydroxy-2-(4-hydroxyphenyl)-3,6-dioxo-5-phenylcyclohexa-1,4-dien-1-olate
Formula
C18H12O5
Exact mass
308.0685
Mol weight
308.28
Structure
Mol file
KCF file
DB search
Reaction
R13613
Pathway
map00360
Phenylalanine metabolism
Enzyme
1.14.14.196
Other DBs
PubChem:
522705632
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KCF data
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ATOM 23
1 C2y C 17.4019 -15.2353
2 C2y C 17.4019 -16.6330
3 C5x C 18.5900 -17.3319
4 C2y C 19.8479 -16.6330
5 C2y C 19.8479 -15.2353
6 C5x C 18.5900 -14.5364
7 C8y C 16.2138 -17.3319
8 O1a O 16.2138 -14.5364
9 O5x O 18.5900 -13.1387
10 O1a O 21.0360 -17.3319
11 O5x O 18.5900 -18.7296
12 C8y C 21.0360 -14.5364
13 C8x C 15.0257 -16.6330
14 C8x C 13.7678 -17.3319
15 C8y C 13.7678 -18.7296
16 C8x C 14.9559 -19.4285
17 C8x C 16.2138 -18.7296
18 C8x C 22.2940 -15.2353
19 C8x C 23.4820 -14.5364
20 C8x C 23.4820 -13.1387
21 C8x C 22.2940 -12.4398
22 C8x C 21.0360 -13.1387
23 O1a O 12.5497 -19.4198
BOND 25
1 1 2 2
2 2 3 1
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 1
7 2 7 1
8 1 8 1
9 6 9 2
10 4 10 1
11 3 11 2
12 5 12 1
13 7 13 2
14 13 14 1
15 14 15 2
16 15 16 1
17 16 17 2
18 7 17 1
19 12 18 2
20 18 19 1
21 19 20 2
22 20 21 1
23 21 22 2
24 12 22 1
25 15 23 1
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