COMPOUND: C04644
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Entry
C04644 Compound
Name
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
Formula
C48H80N7O19P3S
Exact mass
1183.4443
Mol weight
1184.17
Structure
Mol file
KCF file
DB search
Reaction
R04507
R04546
R04547
Enzyme
1.3.99.-
6.2.1.7
6.2.1.28
Other DBs
PubChem:
7233
ChEBI:
15494
NIKKAJI:
J2.752.709D
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KCF data
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ATOM 78
1 C1y C 10.0815 -15.5768
2 C1y C 10.7637 -15.9708
3 C1z C 10.0815 -14.7889
4 C1x C 8.7206 -15.5845
5 C1y C 11.4424 -15.5879
6 C1y C 10.7526 -16.6862
7 C1y C 9.3993 -14.3949
8 C1x C 10.7672 -14.3984
9 C1a C 10.0849 -14.0155
10 C1x C 8.7172 -14.7958
11 C1z C 12.1135 -15.9819
12 C1x C 11.4279 -14.7779
13 C1x C 11.4348 -17.1458
14 O1a O 10.1139 -17.1749
15 C1c C 9.3917 -13.6250
16 C1y C 12.1135 -16.7553
17 C1x C 12.7846 -15.5914
18 C1a C 12.1169 -15.2085
19 C1x C 12.7846 -17.1492
20 C1x C 13.4523 -15.9819
21 C1y C 13.4523 -16.7553
22 O1a O 14.1165 -17.1348
23 S2a S 5.4254 -13.6258
24 C1b C 4.7612 -13.2352
25 C1b C 4.0970 -13.6258
26 N1b N 3.4293 -13.2352
27 C5a C 2.7693 -13.6258
28 C1b C 2.1016 -13.2352
29 O5a O 2.7693 -14.3880
30 C1b C 1.4374 -13.6258
31 N1b N 0.7732 -13.2352
32 C5a C 0.1096 -13.6258
33 C1c C -0.5581 -13.2352
34 O5a O 0.1096 -14.3880
35 C1d C -1.7151 -13.6402
36 O1a O -0.5581 -12.4763
37 C1b C -2.3717 -13.2497
38 C1a C -1.7005 -14.2823
39 C1a C -1.7005 -12.8447
40 O2b O -3.0393 -13.6402
41 P1b P -3.8384 -13.6547
42 O2c O -3.8384 -12.0823
43 O1c O -3.8453 -14.5595
44 O1c O -4.6118 -13.6402
45 P1b P -3.8384 -10.4587
46 O2b O -2.6198 -10.4401
47 O1c O -3.8384 -9.6853
48 O1c O -4.6118 -10.4401
49 C1b C -1.5651 -9.9480
50 C1y C -0.8428 -10.1740
51 C1y C -0.6023 -10.9073
52 O2x O -0.2228 -9.7254
53 C1y C 0.1822 -10.9073
54 O2b O -0.9962 -11.4547
55 C1y C 0.4158 -10.1850
56 O1a O 0.6349 -11.5315
57 P1b P -1.8133 -11.4547
58 N4y N 0.7331 -8.8497
59 O1c O -1.7552 -10.7214
60 O1c O -2.5611 -11.4693
61 O1c O -1.8167 -12.2281
62 C8y C -0.6134 -8.8497
63 C8x C 0.7331 -8.0763
64 C8y C -0.6134 -8.0763
65 N5x N -1.2845 -9.2436
66 N5x N 0.0620 -7.6858
67 C8y C -1.2845 -7.6892
68 C8x C -1.9522 -8.8497
69 N5x N -1.9522 -8.0763
70 N1a N -1.2845 -6.9405
71 C5a C 6.0875 -13.2417
72 C1c C 6.7500 -13.6250
73 C1b C 7.4125 -13.2417
74 C1b C 8.0750 -13.6250
75 C1a C 6.7458 -14.3875
76 O5a O 6.0871 -12.4762
77 C1b C 8.7333 -13.2458
78 C1a C 10.0500 -13.2458
BOND 84
1 1 3 1
2 1 4 1
3 2 5 1
4 2 6 1
5 3 7 1
6 3 8 1
7 3 9 1 #Down
8 4 10 1
9 5 11 1
10 5 12 1
11 6 13 1
12 6 14 1 #Up
13 7 15 1
14 11 16 1
15 11 17 1
16 11 18 1 #Down
17 16 19 1
18 17 20 1
19 19 21 1
20 23 24 1
21 24 25 1
22 25 26 1
23 26 27 1
24 27 28 1
25 27 29 2
26 28 30 1
27 30 31 1
28 31 32 1
29 32 33 1
30 32 34 2
31 33 35 1
32 33 36 1
33 35 37 1
34 35 38 1
35 35 39 1
36 37 40 1
37 40 41 1
38 41 42 1
39 41 43 1
40 41 44 2
41 42 45 1
42 45 46 1
43 45 47 1
44 45 48 2
45 46 49 1
46 50 49 1 #Up
47 50 51 1
48 50 52 1
49 51 53 1
50 51 54 1 #Down
51 52 55 1
52 53 56 1 #Down
53 54 57 1
54 55 58 1 #Up
55 57 59 1
56 57 60 1
57 57 61 2
58 58 62 1
59 58 63 1
60 62 64 2
61 62 65 1
62 63 66 2
63 64 67 1
64 65 68 2
65 67 69 2
66 67 70 1
67 53 55 1
68 64 66 1
69 68 69 1
70 21 22 1 #Up
71 23 71 1
72 7 10 1
73 71 72 1
74 8 12 1
75 72 73 1
76 13 16 1
77 73 74 1
78 20 21 1
79 72 75 1
80 71 76 2
81 74 77 1
82 77 15 1
83 1 2 1
84 15 78 1
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