Showing metabocard for (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA (HMDB0303964)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 06:02:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 06:02:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303964 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (24r,25r)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (24r,25r)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl coa can be found in a number of food items such as black huckleberry, breadfruit, butternut squash, and common pea, which makes (24r,25r)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl coa a potential biomarker for the consumption of these food products. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)
Mrv1533007131514022D
94100 0 0 1 0 999 V2000
8.7136 10.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 10.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 8.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 10.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0506 10.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5686 9.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5143 8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3213 8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2846 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6646 10.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2436 10.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8576 10.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4367 10.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9617 9.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8997 8.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7192 9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8906 7.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2500 7.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7136 9.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8557 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1547 9.3105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2166 10.2666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4281 9.0734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7338 8.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7957 9.7520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5702 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0928 8.3543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4337 9.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5689 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5407 8.9674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5557 6.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7394 9.2084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1874 9.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0035 9.0734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3094 6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4695 7.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3269 8.4939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1412 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6027 9.9236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1817 9.4090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3956 5.5922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 9.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 9.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9768 6.8976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1369 8.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8020 6.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6625 7.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0236 10.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8378 7.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 10.3109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.5599 9.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 10.3109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.1412 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 10.5674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.2979 11.7936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.1327 11.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8778 9.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 10.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 9.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 10.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5199 8.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3589 10.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 10.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7458 11.1805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.2903 9.8984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 9.8984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 9.4859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3477 9.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7686 9.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7362 8.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2187 8.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9887 9.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 8.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6448 7.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4769 10.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6911 8.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0351 9.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0159 9.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1508 8.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
18 17 1 0 0 0 0
25 1 1 1 0 0 0
25 7 1 0 0 0 0
26 2 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
28 11 1 0 0 0 0
28 19 1 0 0 0 0
29 8 1 0 0 0 0
29 25 1 6 0 0 0
30 9 1 0 0 0 0
31 12 1 0 0 0 0
32 10 1 0 0 0 0
32 26 1 0 0 0 0
33 20 1 0 0 0 0
34 21 1 1 0 0 0
35 13 1 0 0 0 0
36 30 1 0 0 0 0
36 31 1 0 0 0 0
36 33 1 0 0 0 0
39 34 1 0 0 0 0
39 38 1 0 0 0 0
41 37 2 0 0 0 0
42 37 1 0 0 0 0
43 40 1 0 0 0 0
44 38 1 0 0 0 0
45 26 1 0 0 0 0
46 3 1 0 0 0 0
46 4 1 0 0 0 0
46 22 1 0 0 0 0
46 40 1 0 0 0 0
47 5 1 6 0 0 0
47 14 1 0 0 0 0
47 27 1 0 0 0 0
47 31 1 0 0 0 0
48 6 1 6 0 0 0
48 15 1 0 0 0 0
48 29 1 0 0 0 0
48 30 1 0 0 0 0
49 41 1 0 0 0 0
50 17 1 4 0 0 0
50 35 2 0 0 0 0
51 16 1 4 0 0 0
51 43 2 0 0 0 0
52 23 2 0 0 0 0
52 41 1 0 0 0 0
53 23 1 0 0 0 0
53 42 2 0 0 0 0
54 24 2 0 0 0 0
54 37 1 0 0 0 0
55 24 1 0 0 0 0
55 42 1 0 0 0 0
44 55 1 1 0 0 0
28 56 1 1 0 0 0
57 32 1 0 0 0 0
33 58 1 1 0 0 0
59 35 1 0 0 0 0
38 60 1 6 0 0 0
40 61 1 1 0 0 0
62 43 1 0 0 0 0
63 45 2 0 0 0 0
71 21 1 0 0 0 0
72 22 1 0 0 0 0
73 34 1 0 0 0 0
73 44 1 0 0 0 0
39 74 1 1 0 0 0
76 64 1 0 0 0 0
76 65 1 0 0 0 0
76 66 2 0 0 0 0
76 74 1 0 0 0 0
77 67 1 0 0 0 0
77 68 2 0 0 0 0
77 71 1 0 0 0 0
77 75 1 0 0 0 0
78 69 1 0 0 0 0
78 70 2 0 0 0 0
78 72 1 0 0 0 0
78 75 1 0 0 0 0
79 18 1 0 0 0 0
79 45 1 0 0 0 0
25 80 1 6 0 0 0
81 26 1 0 0 0 0
27 82 1 6 0 0 0
28 83 1 6 0 0 0
29 84 1 1 0 0 0
30 85 1 1 0 0 0
31 86 1 1 0 0 0
87 32 1 0 0 0 0
33 88 1 6 0 0 0
34 89 1 6 0 0 0
36 90 1 6 0 0 0
38 91 1 1 0 0 0
39 92 1 1 0 0 0
40 93 1 1 0 0 0
44 94 1 6 0 0 0
M CHG 4 59 -1 62 -1 64 -1 65 -1
M END
3D MOL for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)HMDB0303964
RDKit 3D
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA
155161 0 0 0 0 0 0 0 0999 V2000
-4.8549 -2.7807 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -3.5894 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 -2.7439 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0292 -0.3894 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 0.1139 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2728 -0.9274 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -2.1194 -0.1327 O 0 0 0 0 0 1 0 0 0 0 0 0
1.1097 0.2773 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 0.0719 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -1.0650 -1.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.1987 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0388 -0.0427 -0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.7656 -0.0507 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5876 1.2532 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8722 -0.0818 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7897 -1.1737 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6825 -0.9864 -0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.4211 -0.0116 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9825 -1.2522 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4899 -1.1500 0.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0315 -0.6958 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2416 -0.0976 -0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2173 1.1981 -0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3470 1.6233 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 2.8712 -2.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7057 3.2698 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.1332 5.5403 -2.3411 N 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0641 -0.9335 -0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3332 0.4133 0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7300 1.4501 -0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2830 1.2219 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0164 -1.1740 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9121 0.1177 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3019 -1.5162 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6049 2.3744 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1372 4.0511 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9249 3.5040 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0096 4.2025 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2717 3.2133 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7057 5.7709 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0192 4.6023 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4393 5.9130 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2127 5.8043 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4806 4.4175 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8461 4.1335 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9779 2.2725 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2376 2.1353 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3848 2.3027 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2724 0.1639 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2876 0.1488 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 3
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
23 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
39 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
34 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
2 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 1
64 69 1 0
69 70 1 1
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
47 32 1 0
67 59 1 0
76 69 1 0
44 35 1 0
67 62 1 0
44 38 1 0
78 63 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
11 88 1 0
11 89 1 0
12 90 1 0
12 91 1 0
16 92 1 6
17 93 1 0
19 94 1 0
19 95 1 0
19 96 1 0
20 97 1 0
20 98 1 0
20 99 1 0
21100 1 0
21101 1 0
25102 1 0
29103 1 0
31104 1 0
31105 1 0
32106 1 1
34107 1 6
36108 1 0
40109 1 0
40110 1 0
42111 1 0
45112 1 6
46113 1 0
47114 1 1
53115 1 0
54116 1 0
55117 1 0
55118 1 0
56119 1 0
56120 1 0
57121 1 6
58122 1 0
58123 1 0
58124 1 0
59125 1 6
60126 1 0
60127 1 0
61128 1 0
61129 1 0
62130 1 6
63131 1 1
64132 1 6
65133 1 0
65134 1 0
66135 1 0
66136 1 0
68137 1 0
68138 1 0
68139 1 0
70140 1 0
70141 1 0
70142 1 0
71143 1 0
71144 1 0
72145 1 0
72146 1 0
73147 1 1
74148 1 0
75149 1 0
75150 1 0
76151 1 1
77152 1 0
77153 1 0
78154 1 1
79155 1 0
M CHG 4 10 -1 15 -1 51 -1 52 -1
M END
3D SDF for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)
Mrv1533007131514022D
94100 0 0 1 0 999 V2000
8.7136 10.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 10.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1304 8.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 10.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0506 10.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5686 9.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5143 8.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3213 8.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2846 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6646 10.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2436 10.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8576 10.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4367 10.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1399 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9978 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9617 9.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8997 8.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7192 9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4324 9.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8906 7.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2500 7.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7136 9.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8557 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1547 9.3105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2166 10.2666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4281 9.0734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7338 8.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7957 9.7520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5702 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0928 8.3543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4337 9.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5689 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5407 8.9674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5557 6.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7394 9.2084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1874 9.8215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0035 9.0734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3094 6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4695 7.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3269 8.4939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1412 9.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 9.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6027 9.9236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1817 9.4090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3956 5.5922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 9.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 9.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.9768 6.8976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1369 8.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8020 6.4127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6625 7.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0236 10.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8378 7.5697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5689 10.3109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-10.5599 9.2946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 10.3109 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.1412 8.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1938 10.5674 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.2979 11.7936 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-8.1327 11.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8778 9.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 10.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2739 9.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 10.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0048 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 9.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5199 8.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3589 10.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 10.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7458 11.1805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.2903 9.8984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 9.8984 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 9.4859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5702 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3477 9.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7686 9.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7362 8.6241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2187 8.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9887 9.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 8.6609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6448 7.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4769 10.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6911 8.1562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0351 9.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0159 9.0145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 9.8984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1508 8.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
18 17 1 0 0 0 0
25 1 1 1 0 0 0
25 7 1 0 0 0 0
26 2 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
28 11 1 0 0 0 0
28 19 1 0 0 0 0
29 8 1 0 0 0 0
29 25 1 6 0 0 0
30 9 1 0 0 0 0
31 12 1 0 0 0 0
32 10 1 0 0 0 0
32 26 1 0 0 0 0
33 20 1 0 0 0 0
34 21 1 1 0 0 0
35 13 1 0 0 0 0
36 30 1 0 0 0 0
36 31 1 0 0 0 0
36 33 1 0 0 0 0
39 34 1 0 0 0 0
39 38 1 0 0 0 0
41 37 2 0 0 0 0
42 37 1 0 0 0 0
43 40 1 0 0 0 0
44 38 1 0 0 0 0
45 26 1 0 0 0 0
46 3 1 0 0 0 0
46 4 1 0 0 0 0
46 22 1 0 0 0 0
46 40 1 0 0 0 0
47 5 1 6 0 0 0
47 14 1 0 0 0 0
47 27 1 0 0 0 0
47 31 1 0 0 0 0
48 6 1 6 0 0 0
48 15 1 0 0 0 0
48 29 1 0 0 0 0
48 30 1 0 0 0 0
49 41 1 0 0 0 0
50 17 1 4 0 0 0
50 35 2 0 0 0 0
51 16 1 4 0 0 0
51 43 2 0 0 0 0
52 23 2 0 0 0 0
52 41 1 0 0 0 0
53 23 1 0 0 0 0
53 42 2 0 0 0 0
54 24 2 0 0 0 0
54 37 1 0 0 0 0
55 24 1 0 0 0 0
55 42 1 0 0 0 0
44 55 1 1 0 0 0
28 56 1 1 0 0 0
57 32 1 0 0 0 0
33 58 1 1 0 0 0
59 35 1 0 0 0 0
38 60 1 6 0 0 0
40 61 1 1 0 0 0
62 43 1 0 0 0 0
63 45 2 0 0 0 0
71 21 1 0 0 0 0
72 22 1 0 0 0 0
73 34 1 0 0 0 0
73 44 1 0 0 0 0
39 74 1 1 0 0 0
76 64 1 0 0 0 0
76 65 1 0 0 0 0
76 66 2 0 0 0 0
76 74 1 0 0 0 0
77 67 1 0 0 0 0
77 68 2 0 0 0 0
77 71 1 0 0 0 0
77 75 1 0 0 0 0
78 69 1 0 0 0 0
78 70 2 0 0 0 0
78 72 1 0 0 0 0
78 75 1 0 0 0 0
79 18 1 0 0 0 0
79 45 1 0 0 0 0
25 80 1 6 0 0 0
81 26 1 0 0 0 0
27 82 1 6 0 0 0
28 83 1 6 0 0 0
29 84 1 1 0 0 0
30 85 1 1 0 0 0
31 86 1 1 0 0 0
87 32 1 0 0 0 0
33 88 1 6 0 0 0
34 89 1 6 0 0 0
36 90 1 6 0 0 0
38 91 1 1 0 0 0
39 92 1 1 0 0 0
40 93 1 1 0 0 0
44 94 1 6 0 0 0
M CHG 4 59 -1 62 -1 64 -1 65 -1
M END
> <DATABASE_ID>
HMDB0303964
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
> <INCHI_KEY>
SZBMUAIJWNJARR-LUAYSRQUSA-J
> <FORMULA>
C48H76N7O20P3S
> <MOLECULAR_WEIGHT>
1196.15
> <EXACT_MASS>
1195.410064363
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
117.4289187873912
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
> <ALOGPS_LOGP>
2.35
> <JCHEM_LOGP>
-0.14812046296903847
> <ALOGPS_LOGS>
-3.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8950589677625738
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8199629503176218
> <JCHEM_PKA_STRONGEST_BASIC>
4.89953865106054
> <JCHEM_POLAR_SURFACE_AREA>
442.6200000000001
> <JCHEM_REFRACTIVITY>
304.0306999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)HMDB0303964
RDKit 3D
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA
155161 0 0 0 0 0 0 0 0999 V2000
-4.8549 -2.7807 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1915 -3.5894 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 -2.7439 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 -3.1210 -0.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -1.2328 -0.9074 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 -0.3894 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 0.1139 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 -0.9397 -0.9713 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2728 -0.9274 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8489 -2.1194 -0.1327 O 0 0 0 0 0 1 0 0 0 0 0 0
1.1097 0.2773 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 0.0719 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -1.0650 -1.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.1987 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 -2.5106 -1.0847 O 0 0 0 0 0 1 0 0 0 0 0 0
5.0388 -0.0427 -0.9370 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0423 -0.0827 -1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7656 -0.0507 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5876 1.2532 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8722 -0.0818 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7897 -1.1737 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6825 -0.9864 -0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9034 -2.1286 -0.6395 P 0 0 0 0 0 5 0 0 0 0 0 0
8.6392 -2.9350 -1.9193 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8809 -3.2364 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3812 -1.3808 -0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7237 -0.1901 0.2736 P 0 0 0 0 0 5 0 0 0 0 0 0
10.0887 -0.3817 1.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1139 1.2763 -0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4211 -0.0116 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9825 -1.2522 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4899 -1.1500 0.7909 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0315 -0.6958 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2416 -0.0976 -0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2173 1.1981 -0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3470 1.6233 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6353 2.8712 -2.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7057 3.2698 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4360 4.4338 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1332 5.5403 -2.3411 N 0 0 0 0 0 0 0 0 0 0 0 0
18.5128 4.5403 -0.6973 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8599 3.5200 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1478 2.3849 0.1252 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0717 2.2306 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2991 0.2274 1.3344 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1366 -0.7021 1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8780 -0.0474 1.7751 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7917 -0.4450 3.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7894 0.6363 3.9127 P 0 0 0 0 0 5 0 0 0 0 0 0
12.5539 -0.0442 4.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4098 1.9377 2.9046 O 0 0 0 0 0 1 0 0 0 0 0 0
14.7150 1.2834 5.2005 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.9834 -4.6686 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0613 -5.2707 -0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1505 -4.2839 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2657 -3.5437 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4002 -3.2645 -1.0250 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9044 -4.6340 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5713 -2.5745 -0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3898 -3.1677 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5150 -2.1126 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0641 -0.9335 -0.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3332 0.4133 0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7300 1.4501 -0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2830 1.2219 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9564 -0.1954 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5338 -1.1479 -0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1477 -0.9454 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9559 2.8292 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7987 3.1942 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0225 3.7861 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0221 4.8748 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2765 5.3227 0.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3469 6.2472 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7185 4.1704 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1981 2.8316 0.9692 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2803 2.0018 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8521 0.5680 0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4081 -0.2285 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 -3.3078 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 -1.7274 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -2.6944 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3510 -4.1580 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 -1.1330 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 0.3942 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2028 0.7677 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 0.7709 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.2068 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5968 0.3596 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 1.0350 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5493 -0.0889 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 0.9194 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7056 0.2188 -2.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9006 2.0851 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3271 1.1227 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0512 1.4569 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 0.2901 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3001 0.5972 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8335 -1.0956 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2527 -2.1310 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2668 -1.0709 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7090 -4.1644 0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4451 1.4182 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6240 -1.6186 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7492 -2.0268 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9049 -2.0971 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0960 -0.6727 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5239 1.0182 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2238 6.0238 -2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8192 5.8715 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7097 3.5752 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6070 1.2673 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6917 -1.1167 2.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2853 0.8703 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 -5.4463 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 -6.2297 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5293 -5.1840 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7285 -3.6525 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5285 -4.0785 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8158 -2.5607 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9703 -2.7684 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9060 -4.4605 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2464 -4.9787 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0242 -5.3596 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3132 -2.5751 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7716 -4.1601 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9167 -3.1623 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8520 -1.9313 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3555 -2.5844 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4230 -0.9126 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0540 0.4987 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2782 1.3887 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5856 1.5535 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0396 1.8475 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3424 -0.4405 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8451 -0.3020 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0164 -1.1740 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9121 0.1177 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3019 -1.5162 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6049 2.3744 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1372 4.0511 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9249 3.5040 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0096 4.2025 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2717 3.2133 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7057 5.7709 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0192 4.6023 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4393 5.9130 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2127 5.8043 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4806 4.4175 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8461 4.1335 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9779 2.2725 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2376 2.1353 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3848 2.3027 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2724 0.1639 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2876 0.1488 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 3
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 3
14 15 1 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
23 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
39 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
34 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
49 52 1 0
2 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 1
64 69 1 0
69 70 1 1
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
47 32 1 0
67 59 1 0
76 69 1 0
44 35 1 0
67 62 1 0
44 38 1 0
78 63 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
6 84 1 0
6 85 1 0
7 86 1 0
7 87 1 0
11 88 1 0
11 89 1 0
12 90 1 0
12 91 1 0
16 92 1 6
17 93 1 0
19 94 1 0
19 95 1 0
19 96 1 0
20 97 1 0
20 98 1 0
20 99 1 0
21100 1 0
21101 1 0
25102 1 0
29103 1 0
31104 1 0
31105 1 0
32106 1 1
34107 1 6
36108 1 0
40109 1 0
40110 1 0
42111 1 0
45112 1 6
46113 1 0
47114 1 1
53115 1 0
54116 1 0
55117 1 0
55118 1 0
56119 1 0
56120 1 0
57121 1 6
58122 1 0
58123 1 0
58124 1 0
59125 1 6
60126 1 0
60127 1 0
61128 1 0
61129 1 0
62130 1 6
63131 1 1
64132 1 6
65133 1 0
65134 1 0
66135 1 0
66136 1 0
68137 1 0
68138 1 0
68139 1 0
70140 1 0
70141 1 0
70142 1 0
71143 1 0
71144 1 0
72145 1 0
72146 1 0
73147 1 1
74148 1 0
75149 1 0
75150 1 0
76151 1 1
77152 1 0
77153 1 0
78154 1 1
79155 1 0
M CHG 4 10 -1 15 -1 51 -1 52 -1
M END
PDB for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)HEADER PROTEIN 13-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-JUL-15 0 HETATM 1 C UNK 0 16.265 19.247 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.931 19.247 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.843 16.373 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.303 19.041 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.494 19.668 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.861 18.594 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.932 16.937 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 17.760 15.406 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 19.266 15.085 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 13.598 17.707 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 25.507 20.309 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 20.988 19.348 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.595 16.937 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 24.001 19.989 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.482 19.028 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.261 17.707 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.596 17.707 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.930 16.937 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 26.062 17.700 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 24.080 15.915 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -14.409 18.477 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.407 18.477 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -22.196 14.407 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -17.267 13.115 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.265 17.707 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.931 17.707 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 24.555 17.380 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 26.538 19.164 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 17.599 16.937 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 20.036 16.419 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 22.019 18.204 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 12.264 16.937 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 22.573 15.595 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -15.743 17.707 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.929 17.707 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.543 16.739 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -19.704 12.597 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -18.180 17.189 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -17.150 18.333 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.740 16.937 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -21.111 11.970 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -19.543 14.128 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.406 17.707 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -17.410 15.855 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 9.597 16.937 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.073 17.707 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 23.525 18.524 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 19.006 17.563 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -21.272 10.439 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 4.262 16.937 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 -1.072 16.937 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 -22.357 12.876 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 -20.789 15.033 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 -18.297 11.970 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 -18.037 14.448 0.000 0.00 0.00 N+0 HETATM 56 O UNK 0 28.044 19.485 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 12.264 15.397 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 22.097 14.130 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 2.929 19.247 0.000 0.00 0.00 O-1 HETATM 60 O UNK 0 -19.712 17.350 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -3.740 15.397 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -2.406 19.247 0.000 0.00 0.00 O-1 HETATM 63 O UNK 0 9.597 15.397 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -15.295 19.726 0.000 0.00 0.00 O-1 HETATM 65 O UNK 0 -17.356 22.015 0.000 0.00 0.00 O-1 HETATM 66 O UNK 0 -15.181 21.901 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -10.972 17.143 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -12.512 19.811 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -9.845 17.143 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -8.305 19.811 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -13.076 17.707 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -7.741 17.707 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -15.904 16.176 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -17.470 19.840 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -10.408 19.247 0.000 0.00 0.00 O+0 HETATM 76 P UNK 0 -16.326 20.870 0.000 0.00 0.00 P+0 HETATM 77 P UNK 0 -11.742 18.477 0.000 0.00 0.00 P+0 HETATM 78 P UNK 0 -9.075 18.477 0.000 0.00 0.00 P+0 HETATM 79 S UNK 0 8.263 17.707 0.000 0.00 0.00 S+0 HETATM 80 H UNK 0 14.932 18.477 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 12.264 18.477 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 23.049 17.059 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 27.568 18.020 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 16.307 16.098 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 20.942 15.173 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 20.512 17.884 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 10.931 16.167 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 23.604 14.450 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 -15.824 19.245 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 21.823 15.225 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 -18.732 18.627 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 -16.830 16.827 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.740 18.477 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 -18.948 15.775 0.000 0.00 0.00 H+0 CONECT 1 25 CONECT 2 26 CONECT 3 46 CONECT 4 46 CONECT 5 47 CONECT 6 48 CONECT 7 10 25 CONECT 8 9 29 CONECT 9 8 30 CONECT 10 7 32 CONECT 11 14 28 CONECT 12 15 31 CONECT 13 16 35 CONECT 14 11 47 CONECT 15 12 48 CONECT 16 13 51 CONECT 17 18 50 CONECT 18 17 79 CONECT 19 27 28 CONECT 20 27 33 CONECT 21 34 71 CONECT 22 46 72 CONECT 23 52 53 CONECT 24 54 55 CONECT 25 1 7 29 80 CONECT 26 2 32 45 81 CONECT 27 19 20 47 82 CONECT 28 11 19 56 83 CONECT 29 8 25 48 84 CONECT 30 9 36 48 85 CONECT 31 12 36 47 86 CONECT 32 10 26 57 87 CONECT 33 20 36 58 88 CONECT 34 21 39 73 89 CONECT 35 13 50 59 CONECT 36 30 31 33 90 CONECT 37 41 42 54 CONECT 38 39 44 60 91 CONECT 39 34 38 74 92 CONECT 40 43 46 61 93 CONECT 41 37 49 52 CONECT 42 37 53 55 CONECT 43 40 51 62 CONECT 44 38 55 73 94 CONECT 45 26 63 79 CONECT 46 3 4 22 40 CONECT 47 5 14 27 31 CONECT 48 6 15 29 30 CONECT 49 41 CONECT 50 17 35 CONECT 51 16 43 CONECT 52 23 41 CONECT 53 23 42 CONECT 54 24 37 CONECT 55 24 42 44 CONECT 56 28 CONECT 57 32 CONECT 58 33 CONECT 59 35 CONECT 60 38 CONECT 61 40 CONECT 62 43 CONECT 63 45 CONECT 64 76 CONECT 65 76 CONECT 66 76 CONECT 67 77 CONECT 68 77 CONECT 69 78 CONECT 70 78 CONECT 71 21 77 CONECT 72 22 78 CONECT 73 34 44 CONECT 74 39 76 CONECT 75 77 78 CONECT 76 64 65 66 74 CONECT 77 67 68 71 75 CONECT 78 69 70 72 75 CONECT 79 18 45 CONECT 80 25 CONECT 81 26 CONECT 82 27 CONECT 83 28 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 36 CONECT 91 38 CONECT 92 39 CONECT 93 40 CONECT 94 44 MASTER 0 0 0 0 0 0 0 0 94 0 200 0 END 3D PDB for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)COMPND HMDB0303964 HETATM 1 C1 UNL 1 -4.855 -2.781 1.769 1.00 0.00 C HETATM 2 C2 UNL 1 -4.191 -3.589 0.720 1.00 0.00 C HETATM 3 C3 UNL 1 -3.437 -2.744 -0.260 1.00 0.00 C HETATM 4 O1 UNL 1 -2.337 -3.121 -0.620 1.00 0.00 O HETATM 5 S1 UNL 1 -4.085 -1.233 -0.907 1.00 0.00 S HETATM 6 C4 UNL 1 -3.029 -0.389 -2.066 1.00 0.00 C HETATM 7 C5 UNL 1 -1.724 0.114 -1.477 1.00 0.00 C HETATM 8 N1 UNL 1 -0.922 -0.940 -0.971 1.00 0.00 N HETATM 9 C6 UNL 1 0.273 -0.927 -0.599 1.00 0.00 C HETATM 10 O2 UNL 1 0.849 -2.119 -0.133 1.00 0.00 O1- HETATM 11 C7 UNL 1 1.110 0.277 -0.623 1.00 0.00 C HETATM 12 C8 UNL 1 2.152 0.072 -1.712 1.00 0.00 C HETATM 13 N2 UNL 1 2.955 -1.065 -1.515 1.00 0.00 N HETATM 14 C9 UNL 1 4.173 -1.199 -1.190 1.00 0.00 C HETATM 15 O3 UNL 1 4.652 -2.511 -1.085 1.00 0.00 O1- HETATM 16 C10 UNL 1 5.039 -0.043 -0.937 1.00 0.00 C HETATM 17 O4 UNL 1 6.042 -0.083 -1.941 1.00 0.00 O HETATM 18 C11 UNL 1 5.766 -0.051 0.375 1.00 0.00 C HETATM 19 C12 UNL 1 6.588 1.253 0.416 1.00 0.00 C HETATM 20 C13 UNL 1 4.872 -0.082 1.575 1.00 0.00 C HETATM 21 C14 UNL 1 6.790 -1.174 0.476 1.00 0.00 C HETATM 22 O5 UNL 1 7.683 -0.986 -0.547 1.00 0.00 O HETATM 23 P1 UNL 1 8.903 -2.129 -0.639 1.00 0.00 P HETATM 24 O6 UNL 1 8.639 -2.935 -1.919 1.00 0.00 O HETATM 25 O7 UNL 1 8.881 -3.236 0.635 1.00 0.00 O HETATM 26 O8 UNL 1 10.381 -1.381 -0.845 1.00 0.00 O HETATM 27 P2 UNL 1 10.724 -0.190 0.274 1.00 0.00 P HETATM 28 O9 UNL 1 10.089 -0.382 1.608 1.00 0.00 O HETATM 29 O10 UNL 1 10.114 1.276 -0.366 1.00 0.00 O HETATM 30 O11 UNL 1 12.421 -0.012 0.393 1.00 0.00 O HETATM 31 C15 UNL 1 12.983 -1.252 0.679 1.00 0.00 C HETATM 32 C16 UNL 1 14.490 -1.150 0.791 1.00 0.00 C HETATM 33 O12 UNL 1 15.032 -0.696 -0.386 1.00 0.00 O HETATM 34 C17 UNL 1 16.242 -0.098 -0.137 1.00 0.00 C HETATM 35 N3 UNL 1 16.217 1.198 -0.833 1.00 0.00 N HETATM 36 C18 UNL 1 15.347 1.623 -1.764 1.00 0.00 C HETATM 37 N4 UNL 1 15.635 2.871 -2.178 1.00 0.00 N HETATM 38 C19 UNL 1 16.706 3.270 -1.512 1.00 0.00 C HETATM 39 C20 UNL 1 17.436 4.434 -1.520 1.00 0.00 C HETATM 40 N5 UNL 1 17.133 5.540 -2.341 1.00 0.00 N HETATM 41 N6 UNL 1 18.513 4.540 -0.697 1.00 0.00 N HETATM 42 C21 UNL 1 18.860 3.520 0.116 1.00 0.00 C HETATM 43 N7 UNL 1 18.148 2.385 0.125 1.00 0.00 N HETATM 44 C22 UNL 1 17.072 2.231 -0.673 1.00 0.00 C HETATM 45 C23 UNL 1 16.299 0.227 1.334 1.00 0.00 C HETATM 46 O13 UNL 1 17.137 -0.702 1.950 1.00 0.00 O HETATM 47 C24 UNL 1 14.878 -0.047 1.775 1.00 0.00 C HETATM 48 O14 UNL 1 14.792 -0.445 3.086 1.00 0.00 O HETATM 49 P3 UNL 1 13.789 0.636 3.913 1.00 0.00 P HETATM 50 O15 UNL 1 12.554 -0.044 4.461 1.00 0.00 O HETATM 51 O16 UNL 1 13.410 1.938 2.905 1.00 0.00 O1- HETATM 52 O17 UNL 1 14.715 1.283 5.201 1.00 0.00 O1- HETATM 53 C25 UNL 1 -4.983 -4.669 0.064 1.00 0.00 C HETATM 54 O18 UNL 1 -4.061 -5.271 -0.865 1.00 0.00 O HETATM 55 C26 UNL 1 -6.150 -4.284 -0.765 1.00 0.00 C HETATM 56 C27 UNL 1 -7.266 -3.544 -0.065 1.00 0.00 C HETATM 57 C28 UNL 1 -8.400 -3.265 -1.025 1.00 0.00 C HETATM 58 C29 UNL 1 -8.904 -4.634 -1.573 1.00 0.00 C HETATM 59 C30 UNL 1 -9.571 -2.575 -0.554 1.00 0.00 C HETATM 60 C31 UNL 1 -10.390 -3.168 0.563 1.00 0.00 C HETATM 61 C32 UNL 1 -11.515 -2.113 0.640 1.00 0.00 C HETATM 62 C33 UNL 1 -11.064 -0.933 -0.144 1.00 0.00 C HETATM 63 C34 UNL 1 -11.333 0.413 0.461 1.00 0.00 C HETATM 64 C35 UNL 1 -10.730 1.450 -0.413 1.00 0.00 C HETATM 65 C36 UNL 1 -9.283 1.222 -0.741 1.00 0.00 C HETATM 66 C37 UNL 1 -8.956 -0.195 -1.085 1.00 0.00 C HETATM 67 C38 UNL 1 -9.534 -1.148 -0.116 1.00 0.00 C HETATM 68 C39 UNL 1 -9.148 -0.945 1.314 1.00 0.00 C HETATM 69 C40 UNL 1 -10.956 2.829 0.139 1.00 0.00 C HETATM 70 C41 UNL 1 -9.799 3.194 1.074 1.00 0.00 C HETATM 71 C42 UNL 1 -11.022 3.786 -1.025 1.00 0.00 C HETATM 72 C43 UNL 1 -12.022 4.875 -0.869 1.00 0.00 C HETATM 73 C44 UNL 1 -12.277 5.323 0.533 1.00 0.00 C HETATM 74 O19 UNL 1 -13.347 6.247 0.466 1.00 0.00 O HETATM 75 C45 UNL 1 -12.719 4.170 1.360 1.00 0.00 C HETATM 76 C46 UNL 1 -12.198 2.832 0.969 1.00 0.00 C HETATM 77 C47 UNL 1 -13.280 2.002 0.264 1.00 0.00 C HETATM 78 C48 UNL 1 -12.852 0.568 0.421 1.00 0.00 C HETATM 79 O20 UNL 1 -13.408 -0.228 -0.583 1.00 0.00 O HETATM 80 H1 UNL 1 -5.720 -3.308 2.172 1.00 0.00 H HETATM 81 H2 UNL 1 -5.033 -1.727 1.459 1.00 0.00 H HETATM 82 H3 UNL 1 -4.141 -2.694 2.655 1.00 0.00 H HETATM 83 H4 UNL 1 -3.351 -4.158 1.265 1.00 0.00 H HETATM 84 H5 UNL 1 -2.726 -1.133 -2.859 1.00 0.00 H HETATM 85 H6 UNL 1 -3.591 0.394 -2.586 1.00 0.00 H HETATM 86 H7 UNL 1 -1.203 0.768 -2.210 1.00 0.00 H HETATM 87 H8 UNL 1 -1.996 0.771 -0.616 1.00 0.00 H HETATM 88 H9 UNL 1 0.575 1.207 -0.838 1.00 0.00 H HETATM 89 H10 UNL 1 1.597 0.360 0.378 1.00 0.00 H HETATM 90 H11 UNL 1 2.669 1.035 -1.882 1.00 0.00 H HETATM 91 H12 UNL 1 1.549 -0.089 -2.650 1.00 0.00 H HETATM 92 H13 UNL 1 4.516 0.919 -1.109 1.00 0.00 H HETATM 93 H14 UNL 1 5.706 0.219 -2.806 1.00 0.00 H HETATM 94 H15 UNL 1 5.901 2.085 0.742 1.00 0.00 H HETATM 95 H16 UNL 1 7.327 1.123 1.232 1.00 0.00 H HETATM 96 H17 UNL 1 7.051 1.457 -0.573 1.00 0.00 H HETATM 97 H18 UNL 1 3.836 0.290 1.361 1.00 0.00 H HETATM 98 H19 UNL 1 5.300 0.597 2.353 1.00 0.00 H HETATM 99 H20 UNL 1 4.834 -1.096 2.042 1.00 0.00 H HETATM 100 H21 UNL 1 6.253 -2.131 0.431 1.00 0.00 H HETATM 101 H22 UNL 1 7.267 -1.071 1.485 1.00 0.00 H HETATM 102 H23 UNL 1 8.709 -4.164 0.338 1.00 0.00 H HETATM 103 H24 UNL 1 10.445 1.418 -1.288 1.00 0.00 H HETATM 104 H25 UNL 1 12.624 -1.619 1.680 1.00 0.00 H HETATM 105 H26 UNL 1 12.749 -2.027 -0.066 1.00 0.00 H HETATM 106 H27 UNL 1 14.905 -2.097 1.146 1.00 0.00 H HETATM 107 H28 UNL 1 17.096 -0.673 -0.497 1.00 0.00 H HETATM 108 H29 UNL 1 14.524 1.018 -2.122 1.00 0.00 H HETATM 109 H30 UNL 1 16.224 6.024 -2.251 1.00 0.00 H HETATM 110 H31 UNL 1 17.819 5.871 -3.034 1.00 0.00 H HETATM 111 H32 UNL 1 19.710 3.575 0.780 1.00 0.00 H HETATM 112 H33 UNL 1 16.607 1.267 1.534 1.00 0.00 H HETATM 113 H34 UNL 1 16.692 -1.117 2.746 1.00 0.00 H HETATM 114 H35 UNL 1 14.285 0.870 1.557 1.00 0.00 H HETATM 115 H36 UNL 1 -5.226 -5.446 0.831 1.00 0.00 H HETATM 116 H37 UNL 1 -3.944 -6.230 -0.635 1.00 0.00 H HETATM 117 H38 UNL 1 -6.529 -5.184 -1.304 1.00 0.00 H HETATM 118 H39 UNL 1 -5.728 -3.653 -1.613 1.00 0.00 H HETATM 119 H40 UNL 1 -7.529 -4.078 0.834 1.00 0.00 H HETATM 120 H41 UNL 1 -6.816 -2.561 0.225 1.00 0.00 H HETATM 121 H42 UNL 1 -7.970 -2.768 -1.914 1.00 0.00 H HETATM 122 H43 UNL 1 -9.906 -4.460 -2.016 1.00 0.00 H HETATM 123 H44 UNL 1 -8.246 -4.979 -2.386 1.00 0.00 H HETATM 124 H45 UNL 1 -9.024 -5.360 -0.760 1.00 0.00 H HETATM 125 H46 UNL 1 -10.313 -2.575 -1.434 1.00 0.00 H HETATM 126 H47 UNL 1 -10.772 -4.160 0.314 1.00 0.00 H HETATM 127 H48 UNL 1 -9.917 -3.162 1.541 1.00 0.00 H HETATM 128 H49 UNL 1 -11.852 -1.931 1.658 1.00 0.00 H HETATM 129 H50 UNL 1 -12.355 -2.584 0.048 1.00 0.00 H HETATM 130 H51 UNL 1 -11.423 -0.913 -1.184 1.00 0.00 H HETATM 131 H52 UNL 1 -11.054 0.499 1.526 1.00 0.00 H HETATM 132 H53 UNL 1 -11.278 1.389 -1.401 1.00 0.00 H HETATM 133 H54 UNL 1 -8.586 1.553 0.060 1.00 0.00 H HETATM 134 H55 UNL 1 -9.040 1.848 -1.626 1.00 0.00 H HETATM 135 H56 UNL 1 -9.342 -0.441 -2.092 1.00 0.00 H HETATM 136 H57 UNL 1 -7.845 -0.302 -1.072 1.00 0.00 H HETATM 137 H58 UNL 1 -10.016 -1.174 1.986 1.00 0.00 H HETATM 138 H59 UNL 1 -8.912 0.118 1.459 1.00 0.00 H HETATM 139 H60 UNL 1 -8.302 -1.516 1.684 1.00 0.00 H HETATM 140 H61 UNL 1 -9.605 2.374 1.789 1.00 0.00 H HETATM 141 H62 UNL 1 -10.137 4.051 1.730 1.00 0.00 H HETATM 142 H63 UNL 1 -8.925 3.504 0.492 1.00 0.00 H HETATM 143 H64 UNL 1 -10.010 4.203 -1.172 1.00 0.00 H HETATM 144 H65 UNL 1 -11.272 3.213 -1.940 1.00 0.00 H HETATM 145 H66 UNL 1 -11.706 5.771 -1.479 1.00 0.00 H HETATM 146 H67 UNL 1 -13.019 4.602 -1.322 1.00 0.00 H HETATM 147 H68 UNL 1 -11.439 5.913 0.962 1.00 0.00 H HETATM 148 H69 UNL 1 -14.213 5.804 0.649 1.00 0.00 H HETATM 149 H70 UNL 1 -12.481 4.417 2.433 1.00 0.00 H HETATM 150 H71 UNL 1 -13.846 4.133 1.338 1.00 0.00 H HETATM 151 H72 UNL 1 -11.978 2.272 1.914 1.00 0.00 H HETATM 152 H73 UNL 1 -14.238 2.135 0.808 1.00 0.00 H HETATM 153 H74 UNL 1 -13.385 2.303 -0.796 1.00 0.00 H HETATM 154 H75 UNL 1 -13.272 0.164 1.382 1.00 0.00 H HETATM 155 H76 UNL 1 -14.288 0.149 -0.828 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 53 83 CONECT 3 4 4 5 CONECT 5 6 CONECT 6 7 84 85 CONECT 7 8 86 87 CONECT 8 9 9 CONECT 9 10 11 CONECT 11 12 88 89 CONECT 12 13 90 91 CONECT 13 14 14 CONECT 14 15 16 CONECT 16 17 18 92 CONECT 17 93 CONECT 18 19 20 21 CONECT 19 94 95 96 CONECT 20 97 98 99 CONECT 21 22 100 101 CONECT 22 23 CONECT 23 24 24 25 26 CONECT 25 102 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 103 CONECT 30 31 CONECT 31 32 104 105 CONECT 32 33 47 106 CONECT 33 34 CONECT 34 35 45 107 CONECT 35 36 44 CONECT 36 37 37 108 CONECT 37 38 CONECT 38 39 39 44 CONECT 39 40 41 CONECT 40 109 110 CONECT 41 42 42 CONECT 42 43 111 CONECT 43 44 44 CONECT 45 46 47 112 CONECT 46 113 CONECT 47 48 114 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 53 54 55 115 CONECT 54 116 CONECT 55 56 117 118 CONECT 56 57 119 120 CONECT 57 58 59 121 CONECT 58 122 123 124 CONECT 59 60 67 125 CONECT 60 61 126 127 CONECT 61 62 128 129 CONECT 62 63 67 130 CONECT 63 64 78 131 CONECT 64 65 69 132 CONECT 65 66 133 134 CONECT 66 67 135 136 CONECT 67 68 CONECT 68 137 138 139 CONECT 69 70 71 76 CONECT 70 140 141 142 CONECT 71 72 143 144 CONECT 72 73 145 146 CONECT 73 74 75 147 CONECT 74 148 CONECT 75 76 149 150 CONECT 76 77 151 CONECT 77 78 152 153 CONECT 78 79 154 CONECT 79 155 END SMILES for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)[H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C INCHI for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA)InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 3D Structure for HMDB0303964 ((24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H76N7O20P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1196.15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1195.410064363 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](C)(CCC([H])(O)C([H])(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SZBMUAIJWNJARR-LUAYSRQUSA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 3-hydroxyacyl coas. These are organic compounds containing a 3-hydroxyl acylated coenzyme A derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl thioesters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | 3-hydroxyacyl CoAs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB030104 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 90658889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
