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Showing metabocard for 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa (HMDB0062209)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-02-24 01:29:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062209 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(6-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(6-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid is a strong basic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)
Mrv1652305171805462D
79 85 0 0 0 0 999 V2000
4.9924 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4214 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 -2.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 -2.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2792 -1.6180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.9937 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7082 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4227 -2.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4227 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 -3.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 -4.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8516 -4.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8516 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5661 -5.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -5.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5661 -6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3911 -6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7411 -6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5661 -7.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -7.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -8.6305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.1055 -8.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4555 -8.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -9.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9950 -9.8680 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.4075 -9.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5825 -10.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7095 -10.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7095 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4240 -11.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1776 -11.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7297 -11.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5501 -11.7093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9626 -10.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7696 -11.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8559 -11.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5233 -12.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2770 -12.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4371 -13.2922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6834 -13.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0159 -13.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1022 -12.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3172 -12.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6527 -13.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5102 -12.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8971 -12.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1125 -12.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.3674 -11.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -2.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -2.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 -3.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5106 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -1.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6554 -0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 -1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7082 -3.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 -5.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8575 -13.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3279 -12.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
38 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
1 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
51 36 1 0 0 0 0
74 55 1 0 0 0 0
48 39 1 0 0 0 0
74 58 1 0 0 0 0
48 42 1 0 0 0 0
71 59 1 0 0 0 0
69 63 1 0 0 0 0
76 15 1 0 0 0 0
77 19 1 0 0 0 0
78 53 1 0 0 0 0
79 53 1 0 0 0 0
M END
3D MOL for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)HMDB0062209
RDKit 3D
3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa
157163 0 0 0 0 0 0 0 0999 V2000
-3.5717 0.7427 -5.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 0.1927 -3.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 0.4564 -3.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 0.9938 -3.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 0.0951 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 0.4247 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8055 0.0454 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8277 0.8807 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1545 0.2728 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4999 1.7582 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0403 1.6683 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2101 0.5505 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5650 0.0861 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3818 1.2326 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5436 2.1428 -2.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2494 1.8880 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1511 0.8521 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0040 0.1754 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2034 -0.4200 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6416 -1.5434 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7410 -0.7761 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3229 -1.2989 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3269 -0.1791 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9012 0.3954 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2619 -0.7998 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3575 -1.6595 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0220 -1.1166 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2914 -0.5064 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0167 -1.5116 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 -1.2503 -3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -1.8591 -4.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -2.1634 -2.5422 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -1.2390 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -0.5203 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 0.2142 -0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 0.4573 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 1.1962 0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 0.0359 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -0.7937 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 0.0420 0.9905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 -0.3658 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -1.7220 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 0.5715 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 0.1743 4.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1648 0.5591 3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 -0.8340 3.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4127 1.5075 4.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0550 0.9354 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 0.0706 1.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9144 0.5080 -0.0546 P 0 0 0 0 0 5 0 0 0 0 0 0
7.0177 1.0475 -1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 1.7955 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8001 -0.7827 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3419 -0.8953 0.0533 P 0 0 0 0 0 5 0 0 0 0 0 0
10.6784 -2.3888 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3802 -0.3560 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4057 -0.0668 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3070 0.7274 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2139 1.4333 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1494 2.2514 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4293 1.8093 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8731 0.8845 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6798 -0.1773 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8076 -0.7392 1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0821 -0.0333 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8699 -0.1766 3.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5098 -1.2556 4.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0826 0.7019 3.9880 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5149 1.6929 3.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7021 1.8534 1.9822 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4865 0.9959 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2199 1.2490 -2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2375 0.5238 -2.8809 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9252 0.4797 -2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2441 0.2657 -3.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9082 -1.3600 -3.5577 P 0 0 0 0 0 5 0 0 0 0 0 0
11.3966 -1.5046 -3.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6104 -1.8594 -4.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3939 -2.3124 -2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 1.8534 -5.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 0.4395 -5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 0.3749 -5.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6033 1.5507 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 0.0322 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4567 -1.0130 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1976 0.9374 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 0.4054 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 1.8733 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2084 2.1998 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.7909 1.3478 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.5844 1.4550 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1869 -0.1768 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3720 -1.9770 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9514 -0.3936 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2777 -1.1474 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0101 -1.9174 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4842 -0.4799 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 -1.9652 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 -1.3155 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 0.1612 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 0.8573 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 0.9550 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0515 -0.4958 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 -1.6304 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -1.1972 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -2.3881 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 1.6065 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.0972 4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8826 -1.4273 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4660 -0.7256 4.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7422 -1.2906 4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 1.5137 4.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 1.1892 5.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 2.5463 4.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1089 0.8288 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9576 2.0013 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4732 2.6803 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4369 0.6128 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8552 0.0459 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6859 1.4360 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5756 2.0838 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1057 2.6959 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1297 -0.4943 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0053 -2.0658 4.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5604 -1.2639 4.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8738 2.3985 3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9525 2.0990 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5896 0.9888 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0770 -0.4654 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3449 -1.2388 -5.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3423 -2.5619 -2.4089 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
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
2 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 3
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
50 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
54 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
61 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
76 79 1 0
28 9 1 0
74 59 1 0
28 12 1 0
71 62 1 0
25 13 1 0
71 65 1 0
23 17 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
13 98 1 0
14 99 1 0
15100 1 0
16101 1 0
16102 1 0
17103 1 0
18104 1 0
18105 1 0
19106 1 0
20107 1 0
21108 1 0
21109 1 0
22110 1 0
22111 1 0
24112 1 0
24113 1 0
24114 1 0
25115 1 0
26116 1 0
26117 1 0
27118 1 0
27119 1 0
29120 1 0
29121 1 0
29122 1 0
33123 1 0
33124 1 0
34125 1 0
34126 1 0
37127 1 0
38128 1 0
38129 1 0
39130 1 0
39131 1 0
42132 1 0
43133 1 0
44134 1 0
46135 1 0
46136 1 0
46137 1 0
47138 1 0
47139 1 0
47140 1 0
48141 1 0
48142 1 0
52143 1 0
56144 1 0
58145 1 0
58146 1 0
59147 1 0
61148 1 0
63149 1 0
67150 1 0
67151 1 0
69152 1 0
72153 1 0
73154 1 0
74155 1 0
78156 1 0
79157 1 0
M END
3D SDF for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)
Mrv1652305171805462D
79 85 0 0 0 0 999 V2000
4.9924 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4214 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1358 -2.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8503 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 -2.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2792 -1.6180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.9937 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7082 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4227 -2.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4227 -2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 -3.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 -4.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8516 -4.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8516 -5.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5661 -5.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -5.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5661 -6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3911 -6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7411 -6.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5661 -7.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -7.8055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -8.6305 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.1055 -8.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4555 -8.6305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2805 -9.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9950 -9.8680 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.4075 -9.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5825 -10.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7095 -10.2805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7095 -11.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4240 -11.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1776 -11.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7297 -11.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5501 -11.7093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9626 -10.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7696 -11.1664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8559 -11.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5233 -12.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2770 -12.1362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4371 -13.2922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6834 -13.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0159 -13.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1022 -12.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3172 -12.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6527 -13.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5102 -12.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8971 -12.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1125 -12.6356 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.3674 -11.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -2.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3847 -3.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -2.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -2.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 -3.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8063 -2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5513 -1.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5106 -0.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3176 -0.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 -0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8484 -0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -1.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6554 -0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 -1.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -1.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1374 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7082 -3.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1371 -5.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8575 -13.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3279 -12.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 4 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
38 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
1 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
51 36 1 0 0 0 0
74 55 1 0 0 0 0
48 39 1 0 0 0 0
74 58 1 0 0 0 0
48 42 1 0 0 0 0
71 59 1 0 0 0 0
69 63 1 0 0 0 0
76 15 1 0 0 0 0
77 19 1 0 0 0 0
78 53 1 0 0 0 0
79 53 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062209
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C48H78N7O20P3S/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/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)
> <INCHI_KEY>
QWTJBRPOHKIMDT-UHFFFAOYSA-N
> <FORMULA>
C48H78N7O20P3S
> <MOLECULAR_WEIGHT>
1198.16
> <EXACT_MASS>
1197.423520108
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
120.04690483585705
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(6-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
0.4558182331844374
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8916553663532403
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201967725873573
> <JCHEM_PKA_STRONGEST_BASIC>
4.158925355403622
> <JCHEM_POLAR_SURFACE_AREA>
428.1400000000001
> <JCHEM_REFRACTIVITY>
284.3512
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(6-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)HMDB0062209
RDKit 3D
3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa
157163 0 0 0 0 0 0 0 0999 V2000
-3.5717 0.7427 -5.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 0.1927 -3.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 0.4564 -3.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6967 0.9938 -3.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 0.0951 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5615 0.4247 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8055 0.0454 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8277 0.8807 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1545 0.2728 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4999 1.7582 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0403 1.6683 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2101 0.5505 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5650 0.0861 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3818 1.2326 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5436 2.1428 -2.0617 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2494 1.8880 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1511 0.8521 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0040 0.1754 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2034 -0.4200 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6416 -1.5434 -0.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7410 -0.7761 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3229 -1.2989 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3269 -0.1791 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9012 0.3954 2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2619 -0.7998 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3575 -1.6595 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0220 -1.1166 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2914 -0.5064 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0167 -1.5116 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 -1.2503 -3.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -1.8591 -4.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5369 -2.1634 -2.5422 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8483 -1.2390 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -0.5203 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 0.2142 -0.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1646 0.4573 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 1.1962 0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 0.0359 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -0.7937 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7084 0.0420 0.9905 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 -0.3658 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -1.7220 2.1716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 0.5715 3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 0.1743 4.2947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1648 0.5591 3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 -0.8340 3.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4127 1.5075 4.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0550 0.9354 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 0.0706 1.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9144 0.5080 -0.0546 P 0 0 0 0 0 5 0 0 0 0 0 0
7.0177 1.0475 -1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 1.7955 0.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8001 -0.7827 -0.6434 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3419 -0.8953 0.0533 P 0 0 0 0 0 5 0 0 0 0 0 0
10.6784 -2.3888 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3802 -0.3560 1.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4057 -0.0668 -0.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3070 0.7274 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2139 1.4333 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1494 2.2514 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4293 1.8093 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8731 0.8845 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6798 -0.1773 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8076 -0.7392 1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0821 -0.0333 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8699 -0.1766 3.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5098 -1.2556 4.0471 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0826 0.7019 3.9880 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5149 1.6929 3.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7021 1.8534 1.9822 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4865 0.9959 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2199 1.2490 -2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2375 0.5238 -2.8809 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9252 0.4797 -2.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2441 0.2657 -3.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9082 -1.3600 -3.5577 P 0 0 0 0 0 5 0 0 0 0 0 0
11.3966 -1.5046 -3.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6104 -1.8594 -4.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3939 -2.3124 -2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5781 1.8534 -5.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5292 0.4395 -5.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 0.3749 -5.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 0.7299 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4437 0.7522 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 -0.9548 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6033 1.5507 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 0.0322 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4567 -1.0130 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1976 0.9374 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 0.4054 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7226 1.8733 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0309 0.1247 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1840 2.3288 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2084 2.1998 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3343 1.5047 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3502 2.6621 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7101 0.9001 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3836 -0.5505 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 0.8620 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4554 1.9764 -3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7148 2.4072 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8395 2.6682 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7909 1.3478 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3571 0.8920 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5141 -0.6545 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0259 0.3111 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9036 -1.9592 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9142 0.0241 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3772 -1.6354 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2687 -2.1144 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1069 -1.7107 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8292 0.4278 2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5844 1.4550 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1869 -0.1768 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8592 -1.5448 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8461 -1.9303 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1905 -2.6737 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3720 -1.9770 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9514 -0.3936 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2777 -1.1474 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0101 -1.9174 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6803 -2.4260 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -0.4799 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 -1.9652 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 -1.3155 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 0.1612 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 0.8573 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 0.9550 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0515 -0.4958 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 -1.6304 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0981 -1.1972 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -2.3881 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 1.6065 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1155 -0.0972 4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8826 -1.4273 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4660 -0.7256 4.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7422 -1.2906 4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5019 1.5137 4.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 1.1892 5.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 2.5463 4.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1089 0.8288 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9576 2.0013 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4732 2.6803 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4369 0.6128 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8552 0.0459 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6859 1.4360 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5756 2.0838 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1057 2.6959 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1297 -0.4943 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0053 -2.0658 4.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5604 -1.2639 4.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8738 2.3985 3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9525 2.0990 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5896 0.9888 -3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0770 -0.4654 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3449 -1.2388 -5.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3423 -2.5619 -2.4089 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
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
2 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 3
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
50 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
54 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
64 65 1 0
65 66 2 0
66 67 1 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
61 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
76 79 1 0
28 9 1 0
74 59 1 0
28 12 1 0
71 62 1 0
25 13 1 0
71 65 1 0
23 17 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
6 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
8 91 1 0
9 92 1 0
10 93 1 0
10 94 1 0
11 95 1 0
11 96 1 0
12 97 1 0
13 98 1 0
14 99 1 0
15100 1 0
16101 1 0
16102 1 0
17103 1 0
18104 1 0
18105 1 0
19106 1 0
20107 1 0
21108 1 0
21109 1 0
22110 1 0
22111 1 0
24112 1 0
24113 1 0
24114 1 0
25115 1 0
26116 1 0
26117 1 0
27118 1 0
27119 1 0
29120 1 0
29121 1 0
29122 1 0
33123 1 0
33124 1 0
34125 1 0
34126 1 0
37127 1 0
38128 1 0
38129 1 0
39130 1 0
39131 1 0
42132 1 0
43133 1 0
44134 1 0
46135 1 0
46136 1 0
46137 1 0
47138 1 0
47139 1 0
47140 1 0
48141 1 0
48142 1 0
52143 1 0
56144 1 0
58145 1 0
58146 1 0
59147 1 0
61148 1 0
63149 1 0
67150 1 0
67151 1 0
69152 1 0
72153 1 0
73154 1 0
74155 1 0
78156 1 0
79157 1 0
M END
PDB for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)HEADER PROTEIN 17-MAY-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-MAY-18 0 HETATM 1 C UNK 0 9.319 -3.020 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.319 -1.480 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.653 -3.790 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.987 -3.020 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.320 -3.790 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 13.320 -5.330 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 14.654 -3.020 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.654 -1.480 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.988 -3.790 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 15.988 -5.330 0.000 0.00 0.00 O+0 HETATM 11 S UNK 0 17.321 -3.020 0.000 0.00 0.00 S+0 HETATM 12 C UNK 0 18.655 -3.790 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 19.989 -3.020 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 21.322 -3.790 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 21.322 -5.330 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 22.656 -6.100 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 22.656 -7.640 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 23.990 -8.410 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 23.990 -9.950 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 25.323 -10.720 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 26.657 -9.950 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 25.323 -12.260 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 26.863 -12.260 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 23.783 -12.260 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.323 -13.800 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 26.657 -14.570 0.000 0.00 0.00 O+0 HETATM 27 P UNK 0 26.657 -16.110 0.000 0.00 0.00 P+0 HETATM 28 O UNK 0 28.197 -16.110 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 25.117 -16.110 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 26.657 -17.650 0.000 0.00 0.00 O+0 HETATM 31 P UNK 0 27.991 -18.420 0.000 0.00 0.00 P+0 HETATM 32 O UNK 0 28.761 -17.087 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 27.221 -19.754 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 29.324 -19.190 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 29.324 -20.730 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 30.658 -21.500 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 32.065 -20.874 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 33.095 -22.018 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 34.627 -21.857 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 35.397 -20.524 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 36.903 -20.844 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 37.064 -22.375 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 38.310 -23.281 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 39.717 -22.654 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 38.149 -24.812 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 36.742 -25.439 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 35.496 -24.533 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 35.657 -23.002 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 32.325 -23.352 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 32.952 -24.759 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 30.819 -23.032 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 29.675 -24.062 0.000 0.00 0.00 O+0 HETATM 53 P UNK 0 28.210 -23.586 0.000 0.00 0.00 P+0 HETATM 54 O UNK 0 28.686 -22.122 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 7.986 -3.790 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 7.825 -5.322 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.318 -5.642 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.548 -4.308 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.042 -3.988 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 3.011 -5.133 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 3.487 -6.597 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 1.505 -4.812 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.029 -3.348 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.477 -3.028 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.953 -1.563 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.459 -1.243 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 0.077 -0.419 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.584 -0.739 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 2.060 -2.203 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 3.090 -1.059 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 3.566 -2.524 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.596 -1.379 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 6.103 -1.699 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 6.579 -3.164 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.723 -2.133 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 19.989 -6.100 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 22.656 -10.720 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 27.734 -25.051 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 26.745 -23.111 0.000 0.00 0.00 O+0 CONECT 1 2 3 55 CONECT 2 1 CONECT 3 1 4 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 76 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 77 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 25 CONECT 23 22 CONECT 24 22 CONECT 25 22 26 CONECT 26 25 27 CONECT 27 26 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 31 CONECT 31 30 32 33 34 CONECT 32 31 CONECT 33 31 CONECT 34 31 35 CONECT 35 34 36 CONECT 36 35 37 51 CONECT 37 36 38 CONECT 38 37 39 49 CONECT 39 38 40 48 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 48 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 39 42 CONECT 49 38 50 51 CONECT 50 49 CONECT 51 49 52 36 CONECT 52 51 53 CONECT 53 52 54 78 79 CONECT 54 53 CONECT 55 1 56 74 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 74 CONECT 59 58 60 71 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 69 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 CONECT 69 68 70 71 63 CONECT 70 69 CONECT 71 69 72 59 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 55 58 CONECT 75 74 CONECT 76 15 CONECT 77 19 CONECT 78 53 CONECT 79 53 MASTER 0 0 0 0 0 0 0 0 79 0 170 0 END 3D PDB for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)COMPND HMDB0062209 HETATM 1 C1 UNL 1 -3.572 0.743 -5.283 1.00 0.00 C HETATM 2 C2 UNL 1 -3.484 0.193 -3.850 1.00 0.00 C HETATM 3 C3 UNL 1 -4.818 0.456 -3.188 1.00 0.00 C HETATM 4 O1 UNL 1 -5.697 0.994 -3.855 1.00 0.00 O HETATM 5 C4 UNL 1 -5.105 0.095 -1.782 1.00 0.00 C HETATM 6 C5 UNL 1 -6.562 0.425 -1.435 1.00 0.00 C HETATM 7 C6 UNL 1 -6.806 0.045 -0.023 1.00 0.00 C HETATM 8 C7 UNL 1 -5.828 0.881 0.826 1.00 0.00 C HETATM 9 C8 UNL 1 -8.155 0.273 0.531 1.00 0.00 C HETATM 10 C9 UNL 1 -8.500 1.758 0.444 1.00 0.00 C HETATM 11 C10 UNL 1 -10.040 1.668 0.393 1.00 0.00 C HETATM 12 C11 UNL 1 -10.210 0.550 -0.558 1.00 0.00 C HETATM 13 C12 UNL 1 -11.565 0.086 -0.910 1.00 0.00 C HETATM 14 C13 UNL 1 -12.382 1.233 -1.411 1.00 0.00 C HETATM 15 O2 UNL 1 -11.544 2.143 -2.062 1.00 0.00 O HETATM 16 C14 UNL 1 -13.249 1.888 -0.383 1.00 0.00 C HETATM 17 C15 UNL 1 -14.151 0.852 0.196 1.00 0.00 C HETATM 18 C16 UNL 1 -15.004 0.175 -0.850 1.00 0.00 C HETATM 19 C17 UNL 1 -16.203 -0.420 -0.112 1.00 0.00 C HETATM 20 O3 UNL 1 -16.642 -1.543 -0.818 1.00 0.00 O HETATM 21 C18 UNL 1 -15.741 -0.776 1.284 1.00 0.00 C HETATM 22 C19 UNL 1 -14.323 -1.299 1.290 1.00 0.00 C HETATM 23 C20 UNL 1 -13.327 -0.179 0.917 1.00 0.00 C HETATM 24 C21 UNL 1 -12.901 0.395 2.218 1.00 0.00 C HETATM 25 C22 UNL 1 -12.262 -0.800 0.063 1.00 0.00 C HETATM 26 C23 UNL 1 -11.358 -1.660 0.875 1.00 0.00 C HETATM 27 C24 UNL 1 -10.022 -1.117 1.197 1.00 0.00 C HETATM 28 C25 UNL 1 -9.291 -0.506 -0.001 1.00 0.00 C HETATM 29 C26 UNL 1 -9.017 -1.512 -1.057 1.00 0.00 C HETATM 30 C27 UNL 1 -3.211 -1.250 -3.871 1.00 0.00 C HETATM 31 O4 UNL 1 -3.484 -1.859 -4.921 1.00 0.00 O HETATM 32 S1 UNL 1 -2.537 -2.163 -2.542 1.00 0.00 S HETATM 33 C28 UNL 1 -1.848 -1.239 -1.194 1.00 0.00 C HETATM 34 C29 UNL 1 -0.551 -0.520 -1.569 1.00 0.00 C HETATM 35 N1 UNL 1 -0.054 0.214 -0.435 1.00 0.00 N HETATM 36 C30 UNL 1 1.165 0.457 -0.167 1.00 0.00 C HETATM 37 O5 UNL 1 1.409 1.196 0.999 1.00 0.00 O HETATM 38 C31 UNL 1 2.336 0.036 -0.965 1.00 0.00 C HETATM 39 C32 UNL 1 3.288 -0.794 -0.101 1.00 0.00 C HETATM 40 N2 UNL 1 3.708 0.042 0.990 1.00 0.00 N HETATM 41 C33 UNL 1 4.306 -0.366 2.054 1.00 0.00 C HETATM 42 O6 UNL 1 4.574 -1.722 2.172 1.00 0.00 O HETATM 43 C34 UNL 1 4.702 0.572 3.128 1.00 0.00 C HETATM 44 O7 UNL 1 4.030 0.174 4.295 1.00 0.00 O HETATM 45 C35 UNL 1 6.165 0.559 3.439 1.00 0.00 C HETATM 46 C36 UNL 1 6.571 -0.834 3.886 1.00 0.00 C HETATM 47 C37 UNL 1 6.413 1.507 4.586 1.00 0.00 C HETATM 48 C38 UNL 1 7.055 0.935 2.299 1.00 0.00 C HETATM 49 O8 UNL 1 6.902 0.071 1.216 1.00 0.00 O HETATM 50 P1 UNL 1 7.914 0.508 -0.055 1.00 0.00 P HETATM 51 O9 UNL 1 7.018 1.048 -1.169 1.00 0.00 O HETATM 52 O10 UNL 1 8.877 1.796 0.450 1.00 0.00 O HETATM 53 O11 UNL 1 8.800 -0.783 -0.643 1.00 0.00 O HETATM 54 P2 UNL 1 10.342 -0.895 0.053 1.00 0.00 P HETATM 55 O12 UNL 1 10.678 -2.389 0.079 1.00 0.00 O HETATM 56 O13 UNL 1 10.380 -0.356 1.634 1.00 0.00 O HETATM 57 O14 UNL 1 11.406 -0.067 -0.963 1.00 0.00 O HETATM 58 C39 UNL 1 12.307 0.727 -0.243 1.00 0.00 C HETATM 59 C40 UNL 1 13.214 1.433 -1.198 1.00 0.00 C HETATM 60 O15 UNL 1 14.149 2.251 -0.631 1.00 0.00 O HETATM 61 C41 UNL 1 15.429 1.809 -0.980 1.00 0.00 C HETATM 62 N3 UNL 1 15.873 0.885 0.018 1.00 0.00 N HETATM 63 C42 UNL 1 16.680 -0.177 -0.091 1.00 0.00 C HETATM 64 N4 UNL 1 16.808 -0.739 1.135 1.00 0.00 N HETATM 65 C43 UNL 1 16.082 -0.033 2.019 1.00 0.00 C HETATM 66 C44 UNL 1 15.870 -0.177 3.383 1.00 0.00 C HETATM 67 N5 UNL 1 16.510 -1.256 4.047 1.00 0.00 N HETATM 68 N6 UNL 1 15.083 0.702 3.988 1.00 0.00 N HETATM 69 C45 UNL 1 14.515 1.693 3.293 1.00 0.00 C HETATM 70 N7 UNL 1 14.702 1.853 1.982 1.00 0.00 N HETATM 71 C46 UNL 1 15.487 0.996 1.325 1.00 0.00 C HETATM 72 C47 UNL 1 15.220 1.249 -2.344 1.00 0.00 C HETATM 73 O16 UNL 1 16.238 0.524 -2.881 1.00 0.00 O HETATM 74 C48 UNL 1 13.925 0.480 -2.137 1.00 0.00 C HETATM 75 O17 UNL 1 13.244 0.266 -3.310 1.00 0.00 O HETATM 76 P3 UNL 1 12.908 -1.360 -3.558 1.00 0.00 P HETATM 77 O18 UNL 1 11.397 -1.505 -3.707 1.00 0.00 O HETATM 78 O19 UNL 1 13.610 -1.859 -4.989 1.00 0.00 O HETATM 79 O20 UNL 1 13.394 -2.312 -2.246 1.00 0.00 O HETATM 80 H1 UNL 1 -3.578 1.853 -5.228 1.00 0.00 H HETATM 81 H2 UNL 1 -4.529 0.439 -5.745 1.00 0.00 H HETATM 82 H3 UNL 1 -2.729 0.375 -5.894 1.00 0.00 H HETATM 83 H4 UNL 1 -2.725 0.730 -3.288 1.00 0.00 H HETATM 84 H5 UNL 1 -4.444 0.752 -1.156 1.00 0.00 H HETATM 85 H6 UNL 1 -4.887 -0.955 -1.617 1.00 0.00 H HETATM 86 H7 UNL 1 -6.603 1.551 -1.537 1.00 0.00 H HETATM 87 H8 UNL 1 -7.212 0.032 -2.199 1.00 0.00 H HETATM 88 H9 UNL 1 -6.457 -1.013 0.201 1.00 0.00 H HETATM 89 H10 UNL 1 -6.198 0.937 1.879 1.00 0.00 H HETATM 90 H11 UNL 1 -4.826 0.405 0.816 1.00 0.00 H HETATM 91 H12 UNL 1 -5.723 1.873 0.369 1.00 0.00 H HETATM 92 H13 UNL 1 -8.031 0.125 1.659 1.00 0.00 H HETATM 93 H14 UNL 1 -8.184 2.329 1.325 1.00 0.00 H HETATM 94 H15 UNL 1 -8.208 2.200 -0.509 1.00 0.00 H HETATM 95 H16 UNL 1 -10.334 1.505 1.427 1.00 0.00 H HETATM 96 H17 UNL 1 -10.350 2.662 -0.005 1.00 0.00 H HETATM 97 H18 UNL 1 -9.710 0.900 -1.515 1.00 0.00 H HETATM 98 H19 UNL 1 -11.384 -0.551 -1.844 1.00 0.00 H HETATM 99 H20 UNL 1 -13.085 0.862 -2.213 1.00 0.00 H HETATM 100 H21 UNL 1 -11.455 1.976 -3.019 1.00 0.00 H HETATM 101 H22 UNL 1 -12.715 2.407 0.407 1.00 0.00 H HETATM 102 H23 UNL 1 -13.840 2.668 -0.923 1.00 0.00 H HETATM 103 H24 UNL 1 -14.791 1.348 0.954 1.00 0.00 H HETATM 104 H25 UNL 1 -15.357 0.892 -1.636 1.00 0.00 H HETATM 105 H26 UNL 1 -14.514 -0.654 -1.360 1.00 0.00 H HETATM 106 H27 UNL 1 -17.026 0.311 -0.098 1.00 0.00 H HETATM 107 H28 UNL 1 -15.904 -1.959 -1.349 1.00 0.00 H HETATM 108 H29 UNL 1 -15.914 0.024 2.021 1.00 0.00 H HETATM 109 H30 UNL 1 -16.377 -1.635 1.615 1.00 0.00 H HETATM 110 H31 UNL 1 -14.269 -2.114 0.543 1.00 0.00 H HETATM 111 H32 UNL 1 -14.107 -1.711 2.278 1.00 0.00 H HETATM 112 H33 UNL 1 -13.829 0.428 2.872 1.00 0.00 H HETATM 113 H34 UNL 1 -12.584 1.455 2.191 1.00 0.00 H HETATM 114 H35 UNL 1 -12.187 -0.177 2.808 1.00 0.00 H HETATM 115 H36 UNL 1 -12.859 -1.545 -0.568 1.00 0.00 H HETATM 116 H37 UNL 1 -11.846 -1.930 1.845 1.00 0.00 H HETATM 117 H38 UNL 1 -11.191 -2.674 0.396 1.00 0.00 H HETATM 118 H39 UNL 1 -9.372 -1.977 1.503 1.00 0.00 H HETATM 119 H40 UNL 1 -9.951 -0.394 2.009 1.00 0.00 H HETATM 120 H41 UNL 1 -9.278 -1.147 -2.082 1.00 0.00 H HETATM 121 H42 UNL 1 -8.010 -1.917 -1.097 1.00 0.00 H HETATM 122 H43 UNL 1 -9.680 -2.426 -0.949 1.00 0.00 H HETATM 123 H44 UNL 1 -2.484 -0.480 -0.737 1.00 0.00 H HETATM 124 H45 UNL 1 -1.622 -1.965 -0.350 1.00 0.00 H HETATM 125 H46 UNL 1 0.186 -1.315 -1.882 1.00 0.00 H HETATM 126 H47 UNL 1 -0.656 0.161 -2.416 1.00 0.00 H HETATM 127 H48 UNL 1 0.929 0.857 1.840 1.00 0.00 H HETATM 128 H49 UNL 1 2.877 0.955 -1.281 1.00 0.00 H HETATM 129 H50 UNL 1 2.051 -0.496 -1.889 1.00 0.00 H HETATM 130 H51 UNL 1 2.684 -1.630 0.344 1.00 0.00 H HETATM 131 H52 UNL 1 4.098 -1.197 -0.712 1.00 0.00 H HETATM 132 H53 UNL 1 3.844 -2.388 2.016 1.00 0.00 H HETATM 133 H54 UNL 1 4.385 1.607 2.890 1.00 0.00 H HETATM 134 H55 UNL 1 3.116 -0.097 4.090 1.00 0.00 H HETATM 135 H56 UNL 1 6.883 -1.427 2.994 1.00 0.00 H HETATM 136 H57 UNL 1 7.466 -0.726 4.522 1.00 0.00 H HETATM 137 H58 UNL 1 5.742 -1.291 4.428 1.00 0.00 H HETATM 138 H59 UNL 1 7.502 1.514 4.812 1.00 0.00 H HETATM 139 H60 UNL 1 5.865 1.189 5.490 1.00 0.00 H HETATM 140 H61 UNL 1 6.074 2.546 4.311 1.00 0.00 H HETATM 141 H62 UNL 1 8.109 0.829 2.654 1.00 0.00 H HETATM 142 H63 UNL 1 6.958 2.001 2.001 1.00 0.00 H HETATM 143 H64 UNL 1 8.473 2.680 0.270 1.00 0.00 H HETATM 144 H65 UNL 1 10.437 0.613 1.727 1.00 0.00 H HETATM 145 H66 UNL 1 12.855 0.046 0.431 1.00 0.00 H HETATM 146 H67 UNL 1 11.686 1.436 0.341 1.00 0.00 H HETATM 147 H68 UNL 1 12.576 2.084 -1.864 1.00 0.00 H HETATM 148 H69 UNL 1 16.106 2.696 -1.002 1.00 0.00 H HETATM 149 H70 UNL 1 17.130 -0.494 -1.017 1.00 0.00 H HETATM 150 H71 UNL 1 16.005 -2.066 4.462 1.00 0.00 H HETATM 151 H72 UNL 1 17.560 -1.264 4.141 1.00 0.00 H HETATM 152 H73 UNL 1 13.874 2.398 3.816 1.00 0.00 H HETATM 153 H74 UNL 1 14.953 2.099 -3.009 1.00 0.00 H HETATM 154 H75 UNL 1 16.590 0.989 -3.680 1.00 0.00 H HETATM 155 H76 UNL 1 14.077 -0.465 -1.618 1.00 0.00 H HETATM 156 H77 UNL 1 14.345 -1.239 -5.215 1.00 0.00 H HETATM 157 H78 UNL 1 14.342 -2.562 -2.409 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 30 83 CONECT 3 4 4 5 CONECT 5 6 84 85 CONECT 6 7 86 87 CONECT 7 8 9 88 CONECT 8 89 90 91 CONECT 9 10 28 92 CONECT 10 11 93 94 CONECT 11 12 95 96 CONECT 12 13 28 97 CONECT 13 14 25 98 CONECT 14 15 16 99 CONECT 15 100 CONECT 16 17 101 102 CONECT 17 18 23 103 CONECT 18 19 104 105 CONECT 19 20 21 106 CONECT 20 107 CONECT 21 22 108 109 CONECT 22 23 110 111 CONECT 23 24 25 CONECT 24 112 113 114 CONECT 25 26 115 CONECT 26 27 116 117 CONECT 27 28 118 119 CONECT 28 29 CONECT 29 120 121 122 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 123 124 CONECT 34 35 125 126 CONECT 35 36 36 CONECT 36 37 38 CONECT 37 127 CONECT 38 39 128 129 CONECT 39 40 130 131 CONECT 40 41 41 CONECT 41 42 43 CONECT 42 132 CONECT 43 44 45 133 CONECT 44 134 CONECT 45 46 47 48 CONECT 46 135 136 137 CONECT 47 138 139 140 CONECT 48 49 141 142 CONECT 49 50 CONECT 50 51 51 52 53 CONECT 52 143 CONECT 53 54 CONECT 54 55 55 56 57 CONECT 56 144 CONECT 57 58 CONECT 58 59 145 146 CONECT 59 60 74 147 CONECT 60 61 CONECT 61 62 72 148 CONECT 62 63 71 CONECT 63 64 64 149 CONECT 64 65 CONECT 65 66 66 71 CONECT 66 67 68 CONECT 67 150 151 CONECT 68 69 69 CONECT 69 70 152 CONECT 70 71 71 CONECT 72 73 74 153 CONECT 73 154 CONECT 74 75 155 CONECT 75 76 CONECT 76 77 77 78 79 CONECT 78 156 CONECT 79 157 END SMILES for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)CC(CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa)InChI=1S/C48H78N7O20P3S/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/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66) 3D Structure for HMDB0062209 (3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestanoyl coa) | 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| Synonyms |
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| Chemical Formula | C48H78N7O20P3S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1198.16 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1197.423520108 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(6-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-[2-({2-[(6-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2-methyl-3-oxoheptanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-2-hydroxy-3,3-dimethylbutanimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC(=O)C(C)C(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H78N7O20P3S/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/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QWTJBRPOHKIMDT-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo 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-oxo-acyl 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 5118587 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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