| | COMPOUND: C04760 | |
Entry |
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Name |
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA
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Formula |
C48H80N7O20P3S
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Exact mass |
1199.4392
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Mol weight |
1200.17
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Structure |
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Reaction |
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Enzyme |
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Other DBs |
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KCF data |
ATOM 79
1 C1y C 4.5586 -2.0345
2 C1y C 4.0966 -1.7621
3 C1y C 5.0207 -1.7690
4 C1y C 4.5517 -2.5207
5 C1z C 4.0931 -1.2276
6 C1x C 3.1793 -1.7724
7 C1z C 5.4793 -2.0379
8 C1x C 5.0103 -1.2172
9 C1x C 5.0172 -2.8310
10 O1a O 4.1172 -2.8517
11 C1y C 3.6276 -0.9586
12 C1y C 4.5621 -0.9621
13 C1a C 4.1000 -0.7034
14 C1x C 3.1759 -1.2138
15 C1y C 5.4793 -2.5655
16 C1x C 5.9379 -1.7759
17 C1a C 5.4828 -1.5138
18 C1c C 3.6276 -0.4345
19 O1a O 4.6931 -0.4552
20 C1x C 5.9379 -2.8345
21 C1x C 6.3931 -2.0379
22 C1b C 3.1724 -0.1759
23 C1a C 4.0793 -0.1724
24 C1y C 6.3931 -2.5655
25 C1b C 2.7207 -0.4379
26 O1a O 6.8483 -2.8276
27 C1b C 2.7207 -0.9621
28 C1c C 2.1966 -0.9621
29 C5a C 1.9345 -0.5069
30 C1a C 1.9345 -1.4138
31 S2a S 1.4103 -0.5069
32 O5a O 2.1966 -0.0552
33 C1b C 0.9621 -0.2483
34 C1b C 0.5069 -0.5069
35 N1b N 0.0552 -0.2483
36 C5a C -0.4000 -0.5069
37 C1b C -0.8517 -0.2483
38 O5a O -0.4000 -1.0310
39 C1b C -1.3069 -0.5103
40 N1b N -1.7586 -0.2483
41 C5a C -2.2103 -0.5103
42 C1c C -2.6655 -0.2483
43 O5a O -2.2103 -1.0310
44 C1d C -3.4483 -0.5172
45 O1a O -2.6655 0.2759
46 C1b C -3.9034 -0.2552
47 C1a C -3.4621 -0.9621
48 C1a C -3.4621 0.0448
49 O2b O -4.3552 -0.5172
50 P1b P -4.9000 -0.5276
51 O2c O -4.9034 0.5379
52 O1c O -4.9103 -1.1483
53 O1c O -5.4241 -0.5172
54 P1b P -4.9034 1.6483
55 O2b O -4.0207 1.6379
56 O1c O -4.9000 2.1759
57 O1c O -5.4276 1.6552
58 C1b C -3.3517 1.9966
59 C1y C -2.8621 1.8414
60 C1y C -2.6966 1.3414
61 O2x O -2.4345 2.1483
62 C1y C -2.1621 1.3414
63 O2b O -2.9621 0.9655
64 C1y C -2.0035 1.8345
65 O1a O -1.8517 0.9172
66 P1b P -3.5207 0.9690
67 N4y N -1.7862 2.7414
68 O1c O -3.4793 1.4690
69 O1c O -4.0310 0.9586
70 O1c O -3.5241 0.4448
71 C8y C -2.7000 2.7414
72 C8x C -1.7828 3.2724
73 C8y C -2.7000 3.2724
74 N5x N -3.1586 2.4759
75 N5x N -2.2414 3.5379
76 C8y C -3.1586 3.5345
77 C8x C -3.6138 2.7414
78 N5x N -3.6138 3.2724
79 N1a N -3.1621 4.0586
BOND 85
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 4 10 1 #Up
10 5 11 1
11 5 12 1
12 5 13 1 #Down
13 6 14 1
14 7 15 1
15 7 16 1
16 7 17 1 #Down
17 11 18 1
18 12 19 1 #Up
19 15 20 1
20 16 21 1
21 18 22 1
22 18 23 1 #Up
23 20 24 1
24 22 25 1
25 24 26 1 #Up
26 25 27 1
27 27 28 1
28 28 29 1
29 28 30 1
30 29 31 1
31 29 32 2
32 31 33 1
33 33 34 1
34 34 35 1
35 35 36 1
36 36 37 1
37 36 38 2
38 37 39 1
39 39 40 1
40 40 41 1
41 41 42 1
42 41 43 2
43 42 44 1
44 42 45 1
45 44 46 1
46 44 47 1
47 44 48 1
48 46 49 1
49 49 50 1
50 50 51 1
51 50 52 1
52 50 53 2
53 51 54 1
54 54 55 1
55 54 56 1
56 54 57 2
57 55 58 1
58 59 58 1 #Up
59 59 60 1
60 59 61 1
61 60 62 1
62 60 63 1 #Down
63 61 64 1
64 62 65 1 #Down
65 63 66 1
66 64 67 1 #Up
67 66 68 1
68 66 69 1
69 66 70 2
70 67 71 1
71 67 72 1
72 71 73 2
73 71 74 1
74 72 75 2
75 73 76 1
76 74 77 2
77 76 78 2
78 76 79 1
79 8 12 1
80 9 15 1
81 11 14 1
82 21 24 1
83 62 64 1
84 73 75 1
85 77 78 1
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