Showing metabocard for 16-Methylpentacosanoyl-CoA (HMDB0300822)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-21 19:01:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-10-01 16:50:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0300822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 16-Methylpentacosanoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 16-methylpentacosanoyl-coa is an acyl-CoA or acyl-coenzyme A. More specifically, it is a 16-methylpentacosanoic acid thioester of coenzyme A. 16-methylpentacosanoyl-coa is an acyl-CoA with 25 fatty acid group as the acyl moiety attached to coenzyme A. Coenzyme A was discovered in 1946 by Fritz Lipmann (Journal of Biological Chemistry (1946) 162 (3): 743–744) and its structure was determined in the early 1950s at the Lister Institute in London. Coenzyme A is a complex, thiol-containing molecule that is naturally synthesized from pantothenate (vitamin B5), which is found in various foods such as meat, vegetables, cereal grains, legumes, eggs, and milk. More specifically, coenzyme A (CoASH or CoA) consists of a beta-mercaptoethylamine group linked to the vitamin pantothenic acid (B5) through an amide linkage and 3'-phosphorylated ADP. Coenzyme A is synthesized in a five-step process that requires four molecules of ATP, pantothenate and cysteine. It is believed that there are more than 1100 types of acyl-CoA’s in the human body, which also corresponds to the number of acylcarnitines in the human body. Acyl-CoAs exists in all living species, ranging from bacteria to plants to humans. The general role of acyl-CoA’s is to assist in transferring fatty acids from the cytoplasm to mitochondria. This process facilitates the production of fatty acids in cells, which are essential in cell membrane structure. Acyl-CoA's are also susceptible to beta oxidation, forming, ultimately, acetyl-CoA. Acetyl-CoA can enter the citric acid cycle, eventually forming several equivalents of ATP. In this way, fats are converted to ATP -- or biochemical energy. Acyl-CoAs can be classified into 9 different categories depending on the size of their acyl-group: 1) short-chain acyl-CoAs; 2) medium-chain acyl-CoAs; 3) long-chain acyl-CoAs; and 4) very long-chain acyl-CoAs; 5) hydroxy acyl-CoAs; 6) branched chain acyl-CoAs; 7) unsaturated acyl-CoAs; 8) dicarboxylic acyl-CoAs and 9) miscellaneous acyl-CoAs. Short-chain acyl-CoAs have acyl-groups with two to four carbons (C2-C4), medium-chain acyl-CoAs have acyl-groups with five to eleven carbons (C5-C11), long-chain acyl-CoAs have acyl-groups with twelve to twenty carbons (C12-C20) while very long-chain acyl-CoAs have acyl groups with more than 20 carbons. 16-methylpentacosanoyl-coa is therefore classified as a very long chain acyl-CoA. The oxidative degradation of fatty acids is a two-step process, catalyzed by acyl-CoA synthetase/synthase. Fatty acids are first converted to their acyl phosphate, the precursor to acyl-CoA. The latter conversion is mediated by acyl-CoA synthase. Three types of acyl-CoA synthases are employed, depending on the chain length of the fatty acid. 16-methylpentacosanoyl-coa, being a very long chain acyl-CoA is a substrate for very long chain acyl-CoA synthase. The second step of fatty acid degradation is beta oxidation. Beta oxidation occurs in mitochondria and, in the case of very long chain acyl-CoAs, the peroxisome. After its formation in the cytosol, 16-Methylpentacosanoyl-CoA is transported into the mitochondria, the locus of beta oxidation. Transport of 16-Methylpentacosanoyl-CoA into the mitochondria requires carnitine palmitoyltransferase 1 (CPT1), which converts 16-Methylpentacosanoyl-CoA into 16-Methylpentacosanoylcarnitine, which gets transported into the mitochondrial matrix. Once in the matrix, 16-Methylpentacosanoylcarnitine is converted back to 16-Methylpentacosanoyl-CoA by CPT2, whereupon beta-oxidation can begin. Beta oxidation of 16-Methylpentacosanoyl-CoA occurs in four steps. First, since 16-Methylpentacosanoyl-CoA is a very long chain acyl-CoA it is the substrate for a very long chain acyl-CoA dehydrogenase, which catalyzes dehydrogenation of 16-Methylpentacosanoyl-CoA, creating a double bond between the alpha and beta carbons. FAD is the hydrogen acceptor, yielding FADH2. Second, Enoyl-CoA hydrase catalyzes the addition of water across the newly formed double bond to make an alcohol. Third, 3-hydroxyacyl-CoA dehydrogenase oxidizes the alcohol group to a ketone and NADH is produced from NAD+. Finally, Thiolase cleaves between the alpha carbon and ketone to release one molecule of acetyl-CoA and a new acyl-CoA which is now 2 carbons shorter. This four-step process repeats until 16-Methylpentacosanoyl-CoA has had all its carbons removed from the chain, leaving only acetyl-CoA. Beta oxidation, as well as alpha-oxidation, also occurs in the peroxisome. The peroxisome handles beta oxidation of fatty acids that have more than 20 carbons in their chain because the peroxisome contains very-long-chain Acyl-CoA synthetases and dehydrogenases. The heart primarily metabolizes fat for energy and Acyl-CoA metabolism has been identified as a critical molecule in early-stage heart muscle pump failure. Cellular acyl-CoA content also correlates with insulin resistance, suggesting that it can mediate lipotoxicity in non-adipose tissues. Acyl-CoA: diacylglycerol acyltransferase (DGAT) plays an important role in energy metabolism on account of key enzyme in triglyceride biosynthesis. The study of acyl-CoAs is an active area of research and it is likely that many novel acyl-CoAs will be discovered in the coming years. It is also likely that many novel roles in health and disease will be uncovered for these molecules. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0300822 (16-Methylpentacosanoyl-CoA)
Mrv1652304092123582D
75 77 0 0 0 0 999 V2000
17.7046 1.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9901 0.3762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.2756 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5611 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8467 0.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1322 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1322 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4177 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7033 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9888 0.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2743 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2743 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5598 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5598 1.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8454 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2579 -0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4329 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1309 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4164 0.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7020 -0.0363 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.1145 -0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 0.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9875 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -0.0363 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 -0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6855 0.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 0.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 0.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 0.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0303 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 2.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 2.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7234 0.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 2.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0434 1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 1.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 1.4937 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 0.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 2.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 1.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4190 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1335 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8480 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5624 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2769 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9914 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7059 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4203 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1348 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8493 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5637 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2782 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9927 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7071 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4216 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4216 -0.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1361 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8506 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5650 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2795 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9940 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7084 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4229 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1374 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8519 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
36 41 2 0 0 0 0
33 41 1 0 0 0 0
37 42 1 0 0 0 0
32 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
30 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
47 50 1 0 0 0 0
2 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 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
61 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
70 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
M END
3D MOL for HMDB0300822 (16-Methylpentacosanoyl-CoA)HMDB0300822
RDKit 3D
16-Methylpentacosanoyl-CoA
161163 0 0 0 0 0 0 0 0999 V2000
-20.1737 4.3054 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4441 2.9704 -1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5762 2.5235 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8392 1.1887 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4211 0.1428 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0071 -1.2478 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6005 -1.6669 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7165 -1.2135 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2747 -1.7036 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4934 -1.1945 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4904 0.2947 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1017 -1.8147 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2911 -1.5345 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9259 -2.1632 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0931 -1.6842 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8801 -0.2350 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2275 0.5283 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8247 0.4583 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0938 -0.6544 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8802 -1.9284 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 -2.0680 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 -1.6379 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5111 -0.2788 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 0.6433 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 0.4105 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -0.7571 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7589 -1.5142 -1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2294 -1.2477 -1.7018 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 -0.1373 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 1.1788 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 2.0964 -1.4850 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 1.8099 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 0.7425 -2.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 2.8665 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 2.7118 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 1.7817 -0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6326 0.4234 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 -0.3898 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 -0.2146 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -1.6200 0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0406 -0.0217 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4704 1.4061 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1548 -0.6751 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9185 -0.7724 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2692 -0.6591 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2083 -1.5237 1.7494 P 0 0 0 0 0 5 0 0 0 0 0 0
10.9397 -0.9606 3.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7136 -3.1426 1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8563 -1.3644 1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4627 -2.6694 0.5629 P 0 0 0 0 0 5 0 0 0 0 0 0
12.3565 -3.0882 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8081 -4.0072 1.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7788 -2.1857 -0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3014 -0.9563 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4688 -0.6947 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9695 0.5614 -0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9996 0.3712 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8151 1.5747 0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1538 1.6734 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5145 2.9680 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4132 3.7341 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1279 5.0838 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1780 6.0143 0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8695 5.5003 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8503 4.6301 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1024 3.3153 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3595 2.8384 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7277 -0.8117 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4496 -0.4233 -1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5831 -1.6706 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2534 -2.6783 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4275 -4.2146 -0.6118 P 0 0 0 0 0 5 0 0 0 0 0 0
17.8048 -4.1192 -2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5964 -5.0500 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9542 -5.0245 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.7543 4.7935 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9986 4.9161 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2514 4.1395 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9856 2.2808 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4256 3.1191 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6640 2.3475 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2083 3.2922 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7905 1.4160 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7904 0.9357 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3182 0.4834 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5464 0.1932 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4312 -1.6220 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6687 -1.8511 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5202 -2.7899 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1750 -1.3341 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0709 -1.7147 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6520 -0.1611 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8502 -1.3514 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2389 -2.8104 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0094 -1.5883 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5991 0.6495 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6092 0.8058 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3731 0.6026 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2375 -2.9031 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6239 -1.4072 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8528 -1.9205 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1592 -0.4464 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1073 -3.2628 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3931 -2.1398 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2641 -2.3561 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7763 -1.9037 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8681 0.2653 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2758 -0.0419 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8425 0.5101 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4346 1.6498 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6151 1.3507 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2605 0.9218 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6883 -0.9468 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 -0.2808 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1399 -2.5046 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7846 -2.6083 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0778 -1.7863 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 -3.2241 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -2.0445 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 -2.3560 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 -0.3087 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1876 0.2780 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 1.6240 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0106 1.1027 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 1.2916 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 0.6903 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -0.5884 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.0237 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 1.6088 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 0.9814 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 2.9839 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 3.8182 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 3.1712 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 2.4934 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 3.7487 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1320 2.3312 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 0.1099 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 -1.8100 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2692 1.9586 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0991 1.8659 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6090 1.4664 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2099 -0.5274 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3160 -1.7585 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0248 -0.2058 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7694 -0.4315 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6564 -1.8486 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7093 -3.5549 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1106 -4.7255 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7346 -0.9797 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 -0.1071 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0561 -0.6713 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5564 0.1357 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7928 0.7961 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6556 6.2287 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4715 6.4798 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8083 4.9461 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3740 -1.3393 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2167 0.4855 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8292 -2.0911 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1985 -4.4175 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9443 -5.7001 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
41 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
46 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 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
62 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
57 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
72 75 1 0
70 55 1 0
67 58 1 0
67 61 1 0
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 0
2 80 1 0
3 81 1 0
3 82 1 0
4 83 1 0
4 84 1 0
5 85 1 0
5 86 1 0
6 87 1 0
6 88 1 0
7 89 1 0
7 90 1 0
8 91 1 0
8 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
11 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 0
13102 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
16107 1 0
16108 1 0
17109 1 0
17110 1 0
18111 1 0
18112 1 0
19113 1 0
19114 1 0
20115 1 0
20116 1 0
21117 1 0
21118 1 0
22119 1 0
22120 1 0
23121 1 0
23122 1 0
24123 1 0
24124 1 0
25125 1 0
25126 1 0
29127 1 0
29128 1 0
30129 1 0
30130 1 0
31131 1 0
34132 1 0
34133 1 0
35134 1 0
35135 1 0
36136 1 0
39137 1 0
40138 1 0
42139 1 0
42140 1 0
42141 1 0
43142 1 0
43143 1 0
43144 1 0
44145 1 0
44146 1 0
48147 1 0
52148 1 0
54149 1 0
54150 1 0
55151 1 0
57152 1 0
59153 1 0
63154 1 0
63155 1 0
65156 1 0
68157 1 0
69158 1 0
70159 1 0
74160 1 0
75161 1 0
M END
3D SDF for HMDB0300822 (16-Methylpentacosanoyl-CoA)
Mrv1652304092123582D
75 77 0 0 0 0 999 V2000
17.7046 1.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7046 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9901 0.3762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.2756 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5611 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8467 0.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1322 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1322 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4177 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7033 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9888 0.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2743 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2743 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5598 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5598 1.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8454 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2579 -0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4329 1.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1309 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4164 0.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7020 -0.0363 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.1145 -0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 0.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9875 -0.4488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -0.0363 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.8605 -0.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6855 0.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5585 0.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 0.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5909 -0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7839 0.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0303 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 2.1504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 2.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4514 1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7234 0.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9008 2.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0434 1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6565 1.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 1.4937 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.1861 0.7091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6960 2.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2257 1.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4190 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1335 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8480 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5624 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2769 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9914 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7059 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4203 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1348 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8493 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5637 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2782 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9927 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7071 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4216 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4216 -0.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1361 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8506 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5650 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2795 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9940 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7084 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4229 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1374 0.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8519 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
36 41 2 0 0 0 0
33 41 1 0 0 0 0
37 42 1 0 0 0 0
32 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
30 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
47 50 1 0 0 0 0
2 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 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
61 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
70 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
M END
> <DATABASE_ID>
HMDB0300822
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C47H86N7O17P3S/c1-5-6-7-8-15-18-21-24-35(2)25-22-19-16-13-11-9-10-12-14-17-20-23-26-38(56)75-30-29-49-37(55)27-28-50-45(59)42(58)47(3,4)32-68-74(65,66)71-73(63,64)67-31-36-41(70-72(60,61)62)40(57)46(69-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,57-58H,5-32H2,1-4H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)
> <INCHI_KEY>
FQHMPQQCHZLOHG-UHFFFAOYSA-N
> <FORMULA>
C47H86N7O17P3S
> <MOLECULAR_WEIGHT>
1146.22
> <EXACT_MASS>
1145.501376505
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
122.56530308831317
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(16-methylpentacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
4.81
> <JCHEM_LOGP>
4.886446460185376
> <ALOGPS_LOGS>
-4.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.900120734776186
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
363.63
> <JCHEM_REFRACTIVITY>
282.6055
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(16-methylpentacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0300822 (16-Methylpentacosanoyl-CoA)HMDB0300822
RDKit 3D
16-Methylpentacosanoyl-CoA
161163 0 0 0 0 0 0 0 0999 V2000
-20.1737 4.3054 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4441 2.9704 -1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.5762 2.5235 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8392 1.1887 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4211 0.1428 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.0071 -1.2478 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6005 -1.6669 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7165 -1.2135 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2747 -1.7036 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4934 -1.1945 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4904 0.2947 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1017 -1.8147 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2911 -1.5345 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9259 -2.1632 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0931 -1.6842 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8801 -0.2350 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2275 0.5283 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8247 0.4583 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0938 -0.6544 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8802 -1.9284 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 -2.0680 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9838 -1.6379 1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5111 -0.2788 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1805 0.6433 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 0.4105 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 -0.7571 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7589 -1.5142 -1.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2294 -1.2477 -1.7018 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 -0.1373 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 1.1788 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 2.0964 -1.4850 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 1.8099 -1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 0.7425 -2.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2588 2.8665 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 2.7118 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 1.7817 -0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6326 0.4234 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 -0.3898 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 -0.2146 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -1.6200 0.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0406 -0.0217 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4704 1.4061 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1548 -0.6751 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9185 -0.7724 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2692 -0.6591 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2083 -1.5237 1.7494 P 0 0 0 0 0 5 0 0 0 0 0 0
10.9397 -0.9606 3.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7136 -3.1426 1.7214 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8563 -1.3644 1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4627 -2.6694 0.5629 P 0 0 0 0 0 5 0 0 0 0 0 0
12.3565 -3.0882 -0.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8081 -4.0072 1.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7788 -2.1857 -0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3014 -0.9563 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4688 -0.6947 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9695 0.5614 -0.6024 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9996 0.3712 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8151 1.5747 0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1538 1.6734 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5145 2.9680 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4132 3.7341 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1279 5.0838 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1780 6.0143 0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8695 5.5003 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8503 4.6301 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1024 3.3153 0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3595 2.8384 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7277 -0.8117 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4496 -0.4233 -1.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5831 -1.6706 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2534 -2.6783 0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4275 -4.2146 -0.6118 P 0 0 0 0 0 5 0 0 0 0 0 0
17.8048 -4.1192 -2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5964 -5.0500 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9542 -5.0245 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.7543 4.7935 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9986 4.9161 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.2514 4.1395 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9856 2.2808 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4256 3.1191 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.6640 2.3475 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.2083 3.2922 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7905 1.4160 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.7904 0.9357 0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.3182 0.4834 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5464 0.1932 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4312 -1.6220 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6687 -1.8511 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5202 -2.7899 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1750 -1.3341 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0709 -1.7147 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6520 -0.1611 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8502 -1.3514 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2389 -2.8104 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0094 -1.5883 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5991 0.6495 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6092 0.8058 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3731 0.6026 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2375 -2.9031 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6239 -1.4072 2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8528 -1.9205 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1592 -0.4464 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1073 -3.2628 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3931 -2.1398 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2641 -2.3561 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7763 -1.9037 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8681 0.2653 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2758 -0.0419 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8425 0.5101 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4346 1.6498 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6151 1.3507 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2605 0.9218 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6883 -0.9468 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1534 -0.2808 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1399 -2.5046 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7846 -2.6083 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0778 -1.7863 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 -3.2241 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -2.0445 2.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 -2.3560 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 -0.3087 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1876 0.2780 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 1.6240 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0106 1.1027 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 1.2916 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0443 0.6903 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -0.5884 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 0.0237 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 1.6088 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0065 0.9814 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7097 2.9839 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9839 3.8182 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 3.1712 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8737 2.4934 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2100 3.7487 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1320 2.3312 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 0.1099 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4386 -1.8100 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2692 1.9586 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0991 1.8659 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6090 1.4664 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2099 -0.5274 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3160 -1.7585 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0248 -0.2058 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7694 -0.4315 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6564 -1.8486 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7093 -3.5549 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1106 -4.7255 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7346 -0.9797 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5993 -0.1071 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0561 -0.6713 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5564 0.1357 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7928 0.7961 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6556 6.2287 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4715 6.4798 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8083 4.9461 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3740 -1.3393 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2167 0.4855 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8292 -2.0911 -1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1985 -4.4175 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9443 -5.7001 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
41 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
46 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 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
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61 62 2 0
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66 67 2 0
57 68 1 0
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70 71 1 0
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70 55 1 0
67 58 1 0
67 61 1 0
1 76 1 0
1 77 1 0
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4 83 1 0
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5 86 1 0
6 87 1 0
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11 96 1 0
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12100 1 0
13101 1 0
13102 1 0
14103 1 0
14104 1 0
15105 1 0
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17109 1 0
17110 1 0
18111 1 0
18112 1 0
19113 1 0
19114 1 0
20115 1 0
20116 1 0
21117 1 0
21118 1 0
22119 1 0
22120 1 0
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25125 1 0
25126 1 0
29127 1 0
29128 1 0
30129 1 0
30130 1 0
31131 1 0
34132 1 0
34133 1 0
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35135 1 0
36136 1 0
39137 1 0
40138 1 0
42139 1 0
42140 1 0
42141 1 0
43142 1 0
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43144 1 0
44145 1 0
44146 1 0
48147 1 0
52148 1 0
54149 1 0
54150 1 0
55151 1 0
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63154 1 0
63155 1 0
65156 1 0
68157 1 0
69158 1 0
70159 1 0
74160 1 0
75161 1 0
M END
PDB for HMDB0300822 (16-Methylpentacosanoyl-CoA)HEADER PROTEIN 09-APR-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-APR-21 0 HETATM 1 O UNK 0 33.049 3.012 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 33.049 1.472 0.000 0.00 0.00 C+0 HETATM 3 S UNK 0 31.715 0.702 0.000 0.00 0.00 S+0 HETATM 4 C UNK 0 30.381 1.472 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 29.047 0.702 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 27.714 1.472 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 26.380 0.702 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 26.380 -0.838 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 25.046 1.472 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 23.713 0.702 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 22.379 1.472 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 21.045 0.702 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 21.045 -0.838 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 19.712 1.472 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 19.712 3.012 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 18.378 0.702 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 19.148 -0.632 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.608 2.036 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 17.044 -0.068 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 15.711 0.702 0.000 0.00 0.00 O+0 HETATM 21 P UNK 0 14.377 -0.068 0.000 0.00 0.00 P+0 HETATM 22 O UNK 0 15.147 -1.402 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 13.607 1.266 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 13.043 -0.838 0.000 0.00 0.00 O+0 HETATM 25 P UNK 0 11.710 -0.068 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 10.940 -1.402 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 12.480 1.266 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 10.376 0.702 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 9.042 -0.068 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.709 0.702 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 6.302 0.076 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.271 1.220 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 3.740 1.059 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 2.970 -0.274 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 1.463 0.046 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 1.302 1.577 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.057 2.483 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 0.217 4.014 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 1.624 4.640 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 2.870 3.735 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 2.709 2.204 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 -1.350 1.856 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 6.041 2.554 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.415 3.961 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 7.548 2.234 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 8.692 3.264 0.000 0.00 0.00 O+0 HETATM 47 P UNK 0 10.157 2.788 0.000 0.00 0.00 P+0 HETATM 48 O UNK 0 9.681 1.324 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 10.633 4.253 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 11.621 2.312 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 34.382 0.702 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.716 1.472 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 37.050 0.702 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 38.383 1.472 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 39.717 0.702 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 41.051 1.472 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 42.384 0.702 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 43.718 1.472 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 45.052 0.702 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 46.385 1.472 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 47.719 0.702 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 49.053 1.472 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 50.386 0.702 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 51.720 1.472 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 53.054 0.702 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 53.054 -0.838 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 54.387 1.472 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 55.721 0.702 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 57.055 1.472 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 58.388 0.702 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 59.722 1.472 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 61.056 0.702 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 62.389 1.472 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 63.723 0.702 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 65.057 1.472 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 51 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 CONECT 15 14 CONECT 16 14 17 18 19 CONECT 17 16 CONECT 18 16 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 25 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 29 CONECT 29 28 30 CONECT 30 29 31 45 CONECT 31 30 32 CONECT 32 31 33 43 CONECT 33 32 34 41 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 36 33 CONECT 42 37 CONECT 43 32 44 45 CONECT 44 43 CONECT 45 43 30 46 CONECT 46 45 47 CONECT 47 46 48 49 50 CONECT 48 47 CONECT 49 47 CONECT 50 47 CONECT 51 2 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 MASTER 0 0 0 0 0 0 0 0 75 0 154 0 END 3D PDB for HMDB0300822 (16-Methylpentacosanoyl-CoA)COMPND HMDB0300822 HETATM 1 C1 UNL 1 -20.174 4.305 -1.872 1.00 0.00 C HETATM 2 C2 UNL 1 -19.444 2.970 -1.707 1.00 0.00 C HETATM 3 C3 UNL 1 -19.576 2.523 -0.288 1.00 0.00 C HETATM 4 C4 UNL 1 -18.839 1.189 -0.068 1.00 0.00 C HETATM 5 C5 UNL 1 -19.421 0.143 -0.938 1.00 0.00 C HETATM 6 C6 UNL 1 -19.007 -1.248 -0.812 1.00 0.00 C HETATM 7 C7 UNL 1 -17.601 -1.667 -0.950 1.00 0.00 C HETATM 8 C8 UNL 1 -16.716 -1.214 0.138 1.00 0.00 C HETATM 9 C9 UNL 1 -15.275 -1.704 -0.056 1.00 0.00 C HETATM 10 C10 UNL 1 -14.493 -1.194 1.106 1.00 0.00 C HETATM 11 C11 UNL 1 -14.490 0.295 1.215 1.00 0.00 C HETATM 12 C12 UNL 1 -13.102 -1.815 1.162 1.00 0.00 C HETATM 13 C13 UNL 1 -12.291 -1.534 -0.049 1.00 0.00 C HETATM 14 C14 UNL 1 -10.926 -2.163 0.012 1.00 0.00 C HETATM 15 C15 UNL 1 -10.093 -1.684 1.181 1.00 0.00 C HETATM 16 C16 UNL 1 -9.880 -0.235 1.199 1.00 0.00 C HETATM 17 C17 UNL 1 -9.228 0.528 0.160 1.00 0.00 C HETATM 18 C18 UNL 1 -7.825 0.458 -0.228 1.00 0.00 C HETATM 19 C19 UNL 1 -7.094 -0.654 -0.780 1.00 0.00 C HETATM 20 C20 UNL 1 -6.880 -1.928 -0.110 1.00 0.00 C HETATM 21 C21 UNL 1 -6.305 -2.068 1.205 1.00 0.00 C HETATM 22 C22 UNL 1 -4.984 -1.638 1.652 1.00 0.00 C HETATM 23 C23 UNL 1 -4.511 -0.279 1.698 1.00 0.00 C HETATM 24 C24 UNL 1 -4.181 0.643 0.633 1.00 0.00 C HETATM 25 C25 UNL 1 -3.005 0.410 -0.240 1.00 0.00 C HETATM 26 C26 UNL 1 -2.847 -0.757 -1.052 1.00 0.00 C HETATM 27 O1 UNL 1 -3.759 -1.514 -1.370 1.00 0.00 O HETATM 28 S1 UNL 1 -1.229 -1.248 -1.702 1.00 0.00 S HETATM 29 C27 UNL 1 0.070 -0.137 -1.183 1.00 0.00 C HETATM 30 C28 UNL 1 -0.043 1.179 -1.885 1.00 0.00 C HETATM 31 N1 UNL 1 0.958 2.096 -1.485 1.00 0.00 N HETATM 32 C29 UNL 1 2.371 1.810 -1.719 1.00 0.00 C HETATM 33 O2 UNL 1 2.671 0.743 -2.271 1.00 0.00 O HETATM 34 C30 UNL 1 3.259 2.866 -1.254 1.00 0.00 C HETATM 35 C31 UNL 1 4.701 2.712 -1.362 1.00 0.00 C HETATM 36 N2 UNL 1 5.473 1.782 -0.639 1.00 0.00 N HETATM 37 C32 UNL 1 5.633 0.423 -0.542 1.00 0.00 C HETATM 38 O3 UNL 1 4.967 -0.390 -1.237 1.00 0.00 O HETATM 39 C33 UNL 1 6.618 -0.215 0.402 1.00 0.00 C HETATM 40 O4 UNL 1 6.408 -1.620 0.391 1.00 0.00 O HETATM 41 C34 UNL 1 8.041 -0.022 -0.034 1.00 0.00 C HETATM 42 C35 UNL 1 8.470 1.406 -0.105 1.00 0.00 C HETATM 43 C36 UNL 1 8.155 -0.675 -1.424 1.00 0.00 C HETATM 44 C37 UNL 1 8.918 -0.772 0.948 1.00 0.00 C HETATM 45 O5 UNL 1 10.269 -0.659 0.632 1.00 0.00 O HETATM 46 P1 UNL 1 11.208 -1.524 1.749 1.00 0.00 P HETATM 47 O6 UNL 1 10.940 -0.961 3.122 1.00 0.00 O HETATM 48 O7 UNL 1 10.714 -3.143 1.721 1.00 0.00 O HETATM 49 O8 UNL 1 12.856 -1.364 1.430 1.00 0.00 O HETATM 50 P2 UNL 1 13.463 -2.669 0.563 1.00 0.00 P HETATM 51 O9 UNL 1 12.357 -3.088 -0.408 1.00 0.00 O HETATM 52 O10 UNL 1 13.808 -4.007 1.542 1.00 0.00 O HETATM 53 O11 UNL 1 14.779 -2.186 -0.345 1.00 0.00 O HETATM 54 C38 UNL 1 15.301 -0.956 -0.020 1.00 0.00 C HETATM 55 C39 UNL 1 16.469 -0.695 -0.942 1.00 0.00 C HETATM 56 O12 UNL 1 16.969 0.561 -0.602 1.00 0.00 O HETATM 57 C40 UNL 1 18.000 0.371 0.294 1.00 0.00 C HETATM 58 N3 UNL 1 18.815 1.575 0.307 1.00 0.00 N HETATM 59 C41 UNL 1 20.154 1.673 0.341 1.00 0.00 C HETATM 60 N4 UNL 1 20.515 2.968 0.340 1.00 0.00 N HETATM 61 C42 UNL 1 19.413 3.734 0.304 1.00 0.00 C HETATM 62 C43 UNL 1 19.128 5.084 0.284 1.00 0.00 C HETATM 63 N5 UNL 1 20.178 6.014 0.299 1.00 0.00 N HETATM 64 N6 UNL 1 17.870 5.500 0.247 1.00 0.00 N HETATM 65 C44 UNL 1 16.850 4.630 0.228 1.00 0.00 C HETATM 66 N7 UNL 1 17.102 3.315 0.247 1.00 0.00 N HETATM 67 C45 UNL 1 18.360 2.838 0.284 1.00 0.00 C HETATM 68 C46 UNL 1 18.728 -0.812 -0.271 1.00 0.00 C HETATM 69 O13 UNL 1 19.450 -0.423 -1.409 1.00 0.00 O HETATM 70 C47 UNL 1 17.583 -1.671 -0.795 1.00 0.00 C HETATM 71 O14 UNL 1 17.253 -2.678 0.077 1.00 0.00 O HETATM 72 P3 UNL 1 17.428 -4.215 -0.612 1.00 0.00 P HETATM 73 O15 UNL 1 17.805 -4.119 -2.071 1.00 0.00 O HETATM 74 O16 UNL 1 18.596 -5.050 0.283 1.00 0.00 O HETATM 75 O17 UNL 1 15.954 -5.025 -0.497 1.00 0.00 O HETATM 76 H1 UNL 1 -19.754 4.793 -2.758 1.00 0.00 H HETATM 77 H2 UNL 1 -19.999 4.916 -0.974 1.00 0.00 H HETATM 78 H3 UNL 1 -21.251 4.140 -2.080 1.00 0.00 H HETATM 79 H4 UNL 1 -19.986 2.281 -2.393 1.00 0.00 H HETATM 80 H5 UNL 1 -18.426 3.119 -2.066 1.00 0.00 H HETATM 81 H6 UNL 1 -20.664 2.348 -0.094 1.00 0.00 H HETATM 82 H7 UNL 1 -19.208 3.292 0.400 1.00 0.00 H HETATM 83 H8 UNL 1 -17.791 1.416 -0.468 1.00 0.00 H HETATM 84 H9 UNL 1 -18.790 0.936 0.979 1.00 0.00 H HETATM 85 H10 UNL 1 -19.318 0.483 -2.024 1.00 0.00 H HETATM 86 H11 UNL 1 -20.546 0.193 -0.780 1.00 0.00 H HETATM 87 H12 UNL 1 -19.431 -1.622 0.202 1.00 0.00 H HETATM 88 H13 UNL 1 -19.669 -1.851 -1.524 1.00 0.00 H HETATM 89 H14 UNL 1 -17.520 -2.790 -1.021 1.00 0.00 H HETATM 90 H15 UNL 1 -17.175 -1.334 -1.957 1.00 0.00 H HETATM 91 H16 UNL 1 -17.071 -1.715 1.097 1.00 0.00 H HETATM 92 H17 UNL 1 -16.652 -0.161 0.337 1.00 0.00 H HETATM 93 H18 UNL 1 -14.850 -1.351 -1.003 1.00 0.00 H HETATM 94 H19 UNL 1 -15.239 -2.810 -0.044 1.00 0.00 H HETATM 95 H20 UNL 1 -15.009 -1.588 2.034 1.00 0.00 H HETATM 96 H21 UNL 1 -13.599 0.650 1.779 1.00 0.00 H HETATM 97 H22 UNL 1 -14.609 0.806 0.228 1.00 0.00 H HETATM 98 H23 UNL 1 -15.373 0.603 1.825 1.00 0.00 H HETATM 99 H24 UNL 1 -13.237 -2.903 1.315 1.00 0.00 H HETATM 100 H25 UNL 1 -12.624 -1.407 2.100 1.00 0.00 H HETATM 101 H26 UNL 1 -12.853 -1.921 -0.943 1.00 0.00 H HETATM 102 H27 UNL 1 -12.159 -0.446 -0.253 1.00 0.00 H HETATM 103 H28 UNL 1 -11.107 -3.263 0.200 1.00 0.00 H HETATM 104 H29 UNL 1 -10.393 -2.140 -0.954 1.00 0.00 H HETATM 105 H30 UNL 1 -9.264 -2.356 1.349 1.00 0.00 H HETATM 106 H31 UNL 1 -10.776 -1.904 2.091 1.00 0.00 H HETATM 107 H32 UNL 1 -10.868 0.265 1.494 1.00 0.00 H HETATM 108 H33 UNL 1 -9.276 -0.042 2.172 1.00 0.00 H HETATM 109 H34 UNL 1 -9.843 0.510 -0.824 1.00 0.00 H HETATM 110 H35 UNL 1 -9.435 1.650 0.436 1.00 0.00 H HETATM 111 H36 UNL 1 -7.615 1.351 -0.970 1.00 0.00 H HETATM 112 H37 UNL 1 -7.260 0.922 0.682 1.00 0.00 H HETATM 113 H38 UNL 1 -7.688 -0.947 -1.754 1.00 0.00 H HETATM 114 H39 UNL 1 -6.153 -0.281 -1.279 1.00 0.00 H HETATM 115 H40 UNL 1 -6.140 -2.505 -0.824 1.00 0.00 H HETATM 116 H41 UNL 1 -7.785 -2.608 -0.288 1.00 0.00 H HETATM 117 H42 UNL 1 -7.078 -1.786 2.034 1.00 0.00 H HETATM 118 H43 UNL 1 -6.317 -3.224 1.412 1.00 0.00 H HETATM 119 H44 UNL 1 -4.812 -2.045 2.747 1.00 0.00 H HETATM 120 H45 UNL 1 -4.223 -2.356 1.138 1.00 0.00 H HETATM 121 H46 UNL 1 -3.544 -0.309 2.365 1.00 0.00 H HETATM 122 H47 UNL 1 -5.188 0.278 2.461 1.00 0.00 H HETATM 123 H48 UNL 1 -3.848 1.624 1.219 1.00 0.00 H HETATM 124 H49 UNL 1 -5.011 1.103 0.047 1.00 0.00 H HETATM 125 H50 UNL 1 -3.082 1.292 -1.001 1.00 0.00 H HETATM 126 H51 UNL 1 -2.044 0.690 0.283 1.00 0.00 H HETATM 127 H52 UNL 1 1.084 -0.588 -1.276 1.00 0.00 H HETATM 128 H53 UNL 1 -0.073 0.024 -0.069 1.00 0.00 H HETATM 129 H54 UNL 1 -1.042 1.609 -1.683 1.00 0.00 H HETATM 130 H55 UNL 1 -0.007 0.981 -3.006 1.00 0.00 H HETATM 131 H56 UNL 1 0.710 2.984 -1.017 1.00 0.00 H HETATM 132 H57 UNL 1 2.984 3.818 -1.850 1.00 0.00 H HETATM 133 H58 UNL 1 2.945 3.171 -0.186 1.00 0.00 H HETATM 134 H59 UNL 1 4.874 2.493 -2.515 1.00 0.00 H HETATM 135 H60 UNL 1 5.210 3.749 -1.350 1.00 0.00 H HETATM 136 H61 UNL 1 6.132 2.331 0.096 1.00 0.00 H HETATM 137 H62 UNL 1 6.481 0.110 1.431 1.00 0.00 H HETATM 138 H63 UNL 1 5.439 -1.810 0.484 1.00 0.00 H HETATM 139 H64 UNL 1 8.269 1.959 0.827 1.00 0.00 H HETATM 140 H65 UNL 1 8.099 1.866 -1.029 1.00 0.00 H HETATM 141 H66 UNL 1 9.609 1.466 -0.195 1.00 0.00 H HETATM 142 H67 UNL 1 7.210 -0.527 -2.013 1.00 0.00 H HETATM 143 H68 UNL 1 8.316 -1.758 -1.346 1.00 0.00 H HETATM 144 H69 UNL 1 9.025 -0.206 -1.899 1.00 0.00 H HETATM 145 H70 UNL 1 8.769 -0.432 1.983 1.00 0.00 H HETATM 146 H71 UNL 1 8.656 -1.849 0.856 1.00 0.00 H HETATM 147 H72 UNL 1 10.709 -3.555 2.631 1.00 0.00 H HETATM 148 H73 UNL 1 13.111 -4.726 1.431 1.00 0.00 H HETATM 149 H74 UNL 1 15.735 -0.980 1.019 1.00 0.00 H HETATM 150 H75 UNL 1 14.599 -0.107 -0.148 1.00 0.00 H HETATM 151 H76 UNL 1 16.056 -0.671 -1.985 1.00 0.00 H HETATM 152 H77 UNL 1 17.556 0.136 1.281 1.00 0.00 H HETATM 153 H78 UNL 1 20.793 0.796 0.367 1.00 0.00 H HETATM 154 H79 UNL 1 20.656 6.229 1.204 1.00 0.00 H HETATM 155 H80 UNL 1 20.471 6.480 -0.571 1.00 0.00 H HETATM 156 H81 UNL 1 15.808 4.946 0.198 1.00 0.00 H HETATM 157 H82 UNL 1 19.374 -1.339 0.443 1.00 0.00 H HETATM 158 H83 UNL 1 19.217 0.485 -1.711 1.00 0.00 H HETATM 159 H84 UNL 1 17.829 -2.091 -1.791 1.00 0.00 H HETATM 160 H85 UNL 1 19.198 -4.418 0.747 1.00 0.00 H HETATM 161 H86 UNL 1 15.944 -5.700 0.219 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 79 80 CONECT 3 4 81 82 CONECT 4 5 83 84 CONECT 5 6 85 86 CONECT 6 7 87 88 CONECT 7 8 89 90 CONECT 8 9 91 92 CONECT 9 10 93 94 CONECT 10 11 12 95 CONECT 11 96 97 98 CONECT 12 13 99 100 CONECT 13 14 101 102 CONECT 14 15 103 104 CONECT 15 16 105 106 CONECT 16 17 107 108 CONECT 17 18 109 110 CONECT 18 19 111 112 CONECT 19 20 113 114 CONECT 20 21 115 116 CONECT 21 22 117 118 CONECT 22 23 119 120 CONECT 23 24 121 122 CONECT 24 25 123 124 CONECT 25 26 125 126 CONECT 26 27 27 28 CONECT 28 29 CONECT 29 30 127 128 CONECT 30 31 129 130 CONECT 31 32 131 CONECT 32 33 33 34 CONECT 34 35 132 133 CONECT 35 36 134 135 CONECT 36 37 136 CONECT 37 38 38 39 CONECT 39 40 41 137 CONECT 40 138 CONECT 41 42 43 44 CONECT 42 139 140 141 CONECT 43 142 143 144 CONECT 44 45 145 146 CONECT 45 46 CONECT 46 47 47 48 49 CONECT 48 147 CONECT 49 50 CONECT 50 51 51 52 53 CONECT 52 148 CONECT 53 54 CONECT 54 55 149 150 CONECT 55 56 70 151 CONECT 56 57 CONECT 57 58 68 152 CONECT 58 59 67 CONECT 59 60 60 153 CONECT 60 61 CONECT 61 62 62 67 CONECT 62 63 64 CONECT 63 154 155 CONECT 64 65 65 CONECT 65 66 156 CONECT 66 67 67 CONECT 68 69 70 157 CONECT 69 158 CONECT 70 71 159 CONECT 71 72 CONECT 72 73 73 74 75 CONECT 74 160 CONECT 75 161 END SMILES for HMDB0300822 (16-Methylpentacosanoyl-CoA)CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N INCHI for HMDB0300822 (16-Methylpentacosanoyl-CoA)InChI=1S/C47H86N7O17P3S/c1-5-6-7-8-15-18-21-24-35(2)25-22-19-16-13-11-9-10-12-14-17-20-23-26-38(56)75-30-29-49-37(55)27-28-50-45(59)42(58)47(3,4)32-68-74(65,66)71-73(63,64)67-31-36-41(70-72(60,61)62)40(57)46(69-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,57-58H,5-32H2,1-4H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62) 3D Structure for HMDB0300822 (16-Methylpentacosanoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H86N7O17P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1146.22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1145.501376505 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(16-methylpentacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(16-methylpentacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCC(C)CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H86N7O17P3S/c1-5-6-7-8-15-18-21-24-35(2)25-22-19-16-13-11-9-10-12-14-17-20-23-26-38(56)75-30-29-49-37(55)27-28-50-45(59)42(58)47(3,4)32-68-74(65,66)71-73(63,64)67-31-36-41(70-72(60,61)62)40(57)46(69-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,57-58H,5-32H2,1-4H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FQHMPQQCHZLOHG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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