COMPOUND: C22606
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Entry
C22606 Compound
Name
Isoxanthohumol;
5-Methylsophoraflavanone B;
7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one
Formula
C21H22O5
Exact mass
354.1467
Mol weight
354.3964
Structure
Mol file
KCF file
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Dietary phytochemicals [
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Flavonoids
C22606
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CAS:
72247-79-1
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KCF data
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ATOM 26
1 C8y C 16.7949 -17.6726
2 C8y C 16.7949 -16.2698
3 C5x C 18.0054 -18.3709
4 C8y C 15.5901 -18.3709
5 O2x O 18.0170 -15.5773
6 C8y C 15.5901 -15.5714
7 C1x C 19.2219 -17.6842
8 C8x C 14.3737 -17.6726
9 C1y C 19.2219 -16.2814
10 C8y C 14.3737 -16.2698
11 C8y C 20.4382 -15.5831
12 O1a O 13.1631 -15.5714
13 C8x C 21.6430 -16.2990
14 C8x C 20.4382 -14.1861
15 C8x C 22.8653 -15.6006
16 C8x C 21.6546 -13.4996
17 C8y C 22.8653 -14.1977
18 O1a O 24.0817 -13.5053
19 O2a O 15.5901 -19.7968
20 O5x O 18.0054 -19.7966
21 C1b C 15.5901 -14.1993
22 C2b C 14.3865 -13.5008
23 C2c C 14.3865 -12.1005
24 C1a C 15.6152 -11.3927
25 C1a C 13.1914 -11.4088
26 C1a C 14.3873 -20.4915
BOND 28
1 1 2 1
2 1 3 1
3 1 4 2
4 2 5 1
5 2 6 2
6 3 7 1
7 4 8 1
8 5 9 1
9 6 10 1
10 9 11 1
11 10 12 1
12 11 13 2
13 11 14 1
14 13 15 1
15 14 16 2
16 15 17 2
17 17 18 1
18 7 9 1
19 8 10 2
20 16 17 1
21 4 19 1
22 3 20 2
23 6 21 1
24 21 22 1
25 22 23 2
26 23 24 1
27 23 25 1
28 19 26 1
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