COMPOUND: C08997
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Entry
C08997 Compound
Name
Butyrylmallotochromene;
1-Butanone, 1-(6-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-
Formula
C26H30O8
Exact mass
470.1941
Mol weight
470.51
Structure
Mol file
KCF file
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Other DBs
CAS:
116979-51-2
PubChem:
11189
ChEBI:
3248
KNApSAcK:
C00002418
NIKKAJI:
J292.907D
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KCF data
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ATOM 34
1 C8y C 28.6462 -18.8471
2 C8y C 28.5974 -20.1746
3 C8y C 29.7616 -20.8948
4 C8y C 29.7616 -18.1692
5 C8y C 30.9329 -18.8471
6 C8y C 30.9269 -20.2170
7 C2x C 32.1063 -20.8999
8 C2x C 33.2919 -20.2273
9 C1z C 33.2978 -18.8574
10 O2x O 32.1184 -18.1745
11 O1a O 29.7650 -22.2574
12 C5a C 29.7634 -16.8066
13 O5a O 28.5818 -16.1202
14 C1b C 30.9396 -16.1232
15 C1b C 32.1213 -16.8097
16 C1a C 33.3046 -16.1263
17 C1a C 34.4831 -18.1848
18 C1a C 34.4374 -19.6228
19 O1a O 27.3941 -18.1687
20 C8y C 22.6664 -18.9249
21 C8y C 22.6664 -20.2875
22 C8y C 23.8518 -20.9724
23 C8y C 25.0302 -20.2875
24 C8y C 25.0302 -18.9249
25 C8y C 23.8518 -18.2470
26 C1b C 26.8767 -21.2115
27 O1a O 26.2060 -18.2479
28 C5a C 23.8536 -16.8771
29 O1a O 21.4843 -18.2464
30 C1a C 21.4843 -20.9731
31 O2a O 23.8536 -22.3352
32 C1a C 22.6720 -23.0215
33 O5a O 22.6720 -16.1978
34 C1a C 25.0298 -16.2008
BOND 36
1 5 6 2
2 9 17 1
3 6 7 1
4 9 18 1
5 7 8 2
6 1 19 1
7 8 9 1
8 9 10 1
9 10 5 1
10 3 11 1
11 1 2 1
12 20 21 1
13 21 22 2
14 22 23 1
15 23 24 2
16 24 25 1
17 25 20 2
18 4 12 1
19 23 26 1
20 26 2 1
21 2 3 2
22 24 27 1
23 12 13 2
24 25 28 1
25 3 6 1
26 20 29 1
27 12 14 1
28 21 30 1
29 5 4 1
30 22 31 1
31 14 15 1
32 31 32 1
33 4 1 2
34 28 33 2
35 15 16 1
36 28 34 1
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