COMPOUND: C22079
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Entry
C22079 Compound
Name
Luteothin;
Deoxyaureothin;
2-[(3E,5E)-3,5-Dimethyl-6-(4-nitrophenyl)hexa-3,5-dien-1-yl]-6-methoxy-3,5-dimethyl-4H-pyran-4-one
Formula
C22H25NO5
Exact mass
383.1733
Mol weight
383.4376
Structure
Mol file
KCF file
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Reaction
R12324
R12325
R12336
Enzyme
1.14.15.37
2.1.1.353
Other DBs
PubChem:
384585138
ChEBI:
142840
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All DBs
KCF data
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ATOM 28
1 C8x C 11.9700 -16.5200
2 C8y C 11.9700 -17.9200
3 C8x C 13.1824 -18.6200
4 C8x C 14.3949 -17.9200
5 C8y C 14.3949 -16.5200
6 C8x C 13.1824 -15.8200
7 C1a C 16.8197 -17.9200
8 C2c C 16.8197 -16.5200
9 C2b C 15.6073 -15.8200
10 C1a C 19.2446 -17.9200
11 C2c C 19.2446 -16.5200
12 C2b C 18.0322 -15.8200
13 C1b C 21.6695 -16.5200
14 C1b C 20.4570 -15.8200
15 C8y C 22.8819 -15.8200
16 C8y C 22.8819 -14.4200
17 C1a C 21.6695 -13.7200
18 O2x O 24.0944 -16.5200
19 C8y C 25.3068 -15.8200
20 C8y C 25.3068 -14.4200
21 C8y C 24.0944 -13.7200
22 O2a O 26.5192 -16.5200
23 C1a C 26.5192 -13.7200
24 O5x O 24.0944 -12.3200
25 N2b N 10.7576 -18.6200 #+
26 C1a C 27.7317 -15.8200
27 O3a O 9.5452 -17.9200 #-
28 O3a O 10.7576 -20.0200
BOND 29
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 7 8 1
8 8 9 2
9 5 9 1
10 10 11 1
11 11 12 2
12 8 12 1
13 13 14 1
14 11 14 1
15 13 15 1
16 15 16 2
17 16 17 1
18 15 18 1
19 18 19 1
20 19 20 2
21 20 21 1
22 16 21 1
23 19 22 1
24 20 23 1
25 24 21 2
26 2 25 1
27 22 26 1
28 25 27 1
29 25 28 2
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