COMPOUND: C17415
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Entry
C17415 Compound
Name
beta,beta-Dimethylacrylshikonin;
Dmask
Formula
C21H22O6
Exact mass
370.1416
Mol weight
370.3958
Structure
Mol file
KCF file
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Other DBs
CAS:
24502-79-2
PubChem:
96023765
ChEBI:
81071
NIKKAJI:
J156.605I
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KCF data
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ATOM 27
1 C8y C 24.4984 -21.5584
2 C8y C 24.4984 -22.9583
3 C5x C 25.7583 -20.7885
4 C8y C 23.3085 -20.8585
5 C5x C 25.7583 -23.6583
6 C8y C 23.3085 -23.6583
7 C2y C 26.9483 -21.4884
8 O5x O 25.7583 -19.4586
9 C8x C 22.1186 -21.5584
10 C2x C 26.9483 -22.9583
11 O5x O 25.7583 -24.9882
12 C8x C 22.1186 -22.9583
13 C1c C 28.1382 -20.7885
14 C1b C 29.3981 -21.4884
15 C2b C 30.5880 -20.7885
16 C2c C 31.7779 -21.4884
17 C1a C 33.0378 -20.7185
18 C1a C 31.7779 -22.8883
19 O1a O 23.3085 -19.4586
20 O1a O 23.3085 -25.0582
21 O7a O 28.1382 -19.3886
22 C7a C 29.3981 -18.6887
23 O6a O 29.3981 -17.2888
24 C2b C 30.5880 -19.3886
25 C2c C 31.8479 -18.7587
26 C1a C 33.0378 -19.4586
27 C1a C 31.8479 -17.3588
BOND 28
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 2
8 4 9 2
9 5 10 1
10 5 11 2
11 6 12 2
12 7 13 1
13 7 10 2
14 9 12 1
15 13 14 1
16 14 15 1
17 15 16 2
18 16 17 1
19 16 18 1
20 4 19 1
21 6 20 1
22 13 21 1 #Down
23 21 22 1
24 22 23 2
25 22 24 1
26 24 25 2
27 25 26 1
28 25 27 1
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