COMPOUND: C21175
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Entry
C21175 Compound
Name
Dihydrocaffeoyl-CoA;
3-(3,4-Dihydroxyphenyl)propanoyl-CoA;
Hydrocaffeyl-CoA
Formula
C30H44N7O19P3S
Exact mass
931.1626
Mol weight
931.6921
Structure
Mol file
KCF file
DB search
Reaction
R11206
R11674
Enzyme
1.3.1.108
2.8.3.23
Other DBs
PubChem:
313369435
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KCF data
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ATOM 60
1 C1b C 11.7824 -20.2300
2 C5a C 12.9949 -19.5300
3 S2a S 14.2073 -20.2300
4 C1b C 15.4197 -19.5300
5 C1b C 16.6322 -20.2300
6 N1b N 17.8446 -19.5300
7 C5a C 19.0570 -20.2300
8 C1b C 20.2695 -19.5300
9 C1b C 21.4819 -20.2300
10 N1b N 22.6944 -19.5300
11 C5a C 23.9068 -20.2300
12 C1c C 25.1192 -19.5300
13 C1d C 26.3317 -20.2300
14 C1b C 27.5441 -19.5300
15 O2b O 28.7565 -20.2300
16 O5a O 12.9949 -18.1302
17 O5a O 19.0570 -21.6299
18 O5a O 23.9068 -21.6296
19 O1a O 25.1192 -18.1300
20 C1a C 26.3317 -18.8300
21 C1a C 26.3317 -21.6300
22 P1b P 30.1565 -20.2300
23 O1c O 31.5565 -20.2300
24 O1c O 30.1565 -21.6300
25 C1y C 23.6600 -15.2600
26 C1y C 25.0600 -15.2600
27 C1y C 25.4926 -13.9285
28 O2x O 24.3600 -13.1056
29 C1y C 23.2274 -13.9285
30 C1b C 26.8122 -13.4997
31 O1a O 22.8371 -16.3926
32 O2b O 25.8829 -16.3926
33 P1b P 27.2829 -16.3926
34 O1c O 27.2829 -14.9926
35 O1c O 28.6829 -16.3926
36 O1c O 27.2829 -17.7926
37 C8y C 19.1100 -12.1100
38 C8y C 19.1100 -13.5100
39 N4y N 21.5349 -13.5100
40 C8x C 21.5349 -12.1100
41 N5x N 20.3224 -11.4100
42 C8y C 17.8976 -11.4100
43 N5x N 16.6851 -12.1100
44 C8x C 16.6851 -13.5100
45 N5x N 17.8976 -14.2100
46 N1a N 17.8976 -10.0102
47 O2b O 28.7945 -13.9320
48 P1b P 30.1945 -13.9320
49 O1c O 30.1945 -12.5320
50 O1c O 31.5945 -13.9320
51 O2c O 30.1945 -17.1520
52 C1b C 10.5533 -19.5202
53 C8y C 9.3492 -20.2153
54 C8x C 8.1663 -19.5322
55 C8y C 6.9538 -20.2321
56 C8y C 6.9537 -21.6321
57 C8x C 8.1365 -22.3152
58 C8x C 9.3490 -21.6153
59 O1a O 5.7228 -19.5210
60 O1a O 5.7245 -22.3418
BOND 63
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 2 16 2
16 7 17 2
17 11 18 2
18 12 19 1 #Down
19 13 20 1
20 13 21 1
21 15 22 1
22 22 23 2
23 22 24 1
24 25 26 1
25 26 27 1
26 27 28 1
27 28 29 1
28 25 29 1
29 27 30 1 #Down
30 25 31 1 #Up
31 26 32 1 #Up
32 32 33 1
33 33 34 1
34 33 35 1
35 33 36 2
36 37 38 2
37 38 39 1
38 39 40 1
39 40 41 2
40 37 41 1
41 37 42 1
42 42 43 2
43 43 44 1
44 44 45 2
45 38 45 1
46 42 46 1
47 29 39 1 #Down
48 30 47 1
49 47 48 1
50 48 49 1
51 48 50 2
52 48 51 1
53 22 51 1
54 1 52 1
55 52 53 1
56 53 54 2
57 54 55 1
58 55 56 2
59 56 57 1
60 57 58 2
61 53 58 1
62 55 59 1
63 56 60 1
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