COMPOUND: C10445
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Entry
C10445 Compound
Name
1,3-Dicaffeoylquinic acid;
Cynarin
Formula
C25H24O12
Exact mass
516.1268
Mol weight
516.4509
Structure
Mol file
KCF file
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Other DBs
CAS:
30964-13-7
PubChem:
12628
ChEBI:
520
KNApSAcK:
C00002733
C00044046
3DMET:
B03851
NIKKAJI:
J354.360I
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KCF data
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ATOM 37
1 C1y C 30.9520 -19.4166
2 C1y C 32.1507 -18.7239
3 C1y C 29.7474 -18.7239
4 C1x C 32.1507 -17.3329
5 O1a O 33.3494 -19.4109
6 C1x C 29.7474 -17.3329
7 O7a O 28.6191 -19.5012
8 C1z C 30.9520 -16.6402
9 C6a C 30.9520 -15.2493
10 O7a O 29.6007 -15.7291
11 O6a O 32.1566 -14.5623
12 O6a O 29.7532 -14.5565
13 O1a O 30.9536 -20.7974
14 C7a C 27.2803 -20.2052
15 C2b C 26.0875 -19.5067
16 O6a O 27.2803 -21.5904
17 C2b C 24.8946 -20.2052
18 C8y C 23.6890 -19.5067
19 C8x C 22.4904 -20.2112
20 C8x C 23.6833 -18.1156
21 C8y C 21.2858 -19.5184
22 C8x C 22.4787 -17.4346
23 C8y C 21.2799 -18.1273
24 O1a O 20.0859 -20.2228
25 O1a O 20.0754 -17.4462
26 C8y C 22.2634 -14.5357
27 C8y C 22.2634 -15.9165
28 C8x C 23.4673 -16.6070
29 C8y C 24.6572 -15.9165
30 C8x C 24.6572 -14.5357
31 C8x C 23.4673 -13.8452
32 O1a O 21.0697 -13.8446
33 O1a O 21.0697 -16.5375
34 C2b C 25.8517 -16.6060
35 C2b C 27.0522 -15.9148
36 C7a C 28.2468 -16.6043
37 O6a O 28.2478 -17.9851
BOND 39
1 9 12 2
2 6 8 1
3 7 14 1
4 14 15 1
5 14 16 2
6 15 17 2
7 17 18 1
8 18 19 1
9 18 20 2
10 19 21 2
11 20 22 1
12 21 23 1
13 21 24 1
14 23 25 1
15 22 23 2
16 1 13 1 #Down
17 1 2 1
18 1 3 1
19 2 4 1
20 2 5 1 #Up
21 26 27 1
22 27 28 2
23 28 29 1
24 29 30 2
25 30 31 1
26 31 26 2
27 3 6 1
28 26 32 1
29 3 7 1 #Down
30 27 33 1
31 4 8 1
32 29 34 1
33 8 9 1 #Up
34 34 35 2
35 8 10 1 #Down
36 35 36 1
37 36 10 1
38 9 11 1
39 36 37 2
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