Showing NP-Card for 3-Oxohexacosyl-CoA (NP0044370)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-02-14 20:49:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-10 22:17:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0044370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-Oxohexacosyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-Oxohexacosyl-CoA, also known as 3-ketocerotoyl-CoA, belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. Thus, 3-oxohexacosyl-CoA is considered to be a fatty ester lipid molecule. 3-Oxohexacosyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxohexacosyl-CoA is expected to be in Cannabis as all living plants are known to produce and metabolize it. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0044370 (3-Oxohexacosyl-CoA)
Structure #1
Mrv1652309042000402D
76 78 0 0 0 0 999 V2000
1.9758 -5.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3084 -4.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6409 -5.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8959 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2058 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0271 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 -9.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9133 -9.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -8.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 -8.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -7.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8849 -7.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1705 -6.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4109 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4109 -7.5897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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2.7604 -5.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -5.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -6.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 -4.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -6.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -6.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 -5.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 -9.3536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4547 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9742 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8321 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8321 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4032 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
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5 4 1 0 0 0 0
5 33 1 6 0 0 0
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8 48 1 0 0 0 0
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16 14 1 0 0 0 0
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21 19 1 0 0 0 0
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32 25 1 0 0 0 0
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36 34 1 0 0 0 0
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36 37 2 0 0 0 0
39 38 1 0 0 0 0
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42 39 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
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63 64 1 0 0 0 0
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70 62 1 0 0 0 0
68 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 69 1 0 0 0 0
66 75 1 0 0 0 0
75 76 1 0 0 0 0
M END
3D MOL for NP0044370 (3-Oxohexacosyl-CoA)
RDKit 3D
160162 0 0 0 0 0 0 0 0999 V2000
23.2085 -1.4434 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0571 -0.4322 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7903 -1.0193 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6257 -0.0441 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3161 0.3626 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2104 1.2946 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8226 0.8465 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5083 0.2981 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9930 -0.0174 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2100 1.2155 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7547 1.2433 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2357 0.8684 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3183 -0.5134 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4693 -1.5168 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0365 -1.1244 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9980 -1.9390 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9312 -2.1052 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7687 -0.8132 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5696 -0.0344 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3883 1.2390 -2.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3143 2.0247 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 1.3740 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3127 1.0677 -2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 0.4329 -2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9458 3.1017 -0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0103 0.8520 0.6765 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -0.5394 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -0.0236 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 -1.0506 0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -0.7823 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5160 0.3269 3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 1
42 44 1 0
42 45 1 0
45 46 1 0
47 46 1 1
47 49 1 0
47 48 2 0
47 50 1 0
51 50 1 6
51 53 1 0
51 52 2 0
51 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
73 72 1 1
73 75 1 0
73 76 1 0
73 74 2 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 68 2 0
68 67 1 0
67 66 2 0
66 65 1 0
65 63 2 0
63 64 1 0
71 56 1 0
68 59 1 0
63 62 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
12100 1 0
12101 1 0
13102 1 0
13103 1 0
14104 1 0
14105 1 0
15106 1 0
15107 1 0
16108 1 0
16109 1 0
17110 1 0
17111 1 0
18112 1 0
18113 1 0
19114 1 0
19115 1 0
20116 1 0
20117 1 0
21118 1 0
21119 1 0
22120 1 0
22121 1 0
23122 1 0
23123 1 0
26124 1 0
26125 1 0
30126 1 0
30127 1 0
31128 1 0
31129 1 0
32130 1 0
35131 1 0
35132 1 0
36133 1 0
36134 1 0
37135 1 0
40136 1 6
41137 1 0
43138 1 0
43139 1 0
43140 1 0
44141 1 0
44142 1 0
44143 1 0
45144 1 0
45145 1 0
49146 1 0
53147 1 0
55148 1 0
55149 1 0
56150 1 1
58151 1 1
69156 1 6
70157 1 0
71158 1 6
75159 1 0
76160 1 0
60152 1 0
66155 1 0
64153 1 0
64154 1 0
M END
3D SDF for NP0044370 (3-Oxohexacosyl-CoA)
Structure #1
Mrv1652309042000402D
76 78 0 0 0 0 999 V2000
1.9758 -5.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3084 -4.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7209 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6409 -5.3126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8959 -6.0972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2058 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7699 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0271 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 -9.7661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9133 -9.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -8.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 -8.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -7.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8849 -7.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1705 -6.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7415 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -5.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0435 -4.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1705 -6.0535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8850 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0271 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7271 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -4.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -6.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 -4.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 -6.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -5.6410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 -5.6410 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -5.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -6.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 -7.5897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -7.5897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -8.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 -5.0577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -5.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -4.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 -5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3736 -6.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 -4.3902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -5.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -6.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 -6.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5169 -5.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3126 -9.3536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -10.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 -10.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2597 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8321 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8321 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2610 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 -9.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 -9.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4044 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 -11.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 -10.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 1 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
3 6 1 6 0 0 0
4 32 1 1 0 0 0
5 4 1 0 0 0 0
5 33 1 6 0 0 0
9 7 1 0 0 0 0
7 8 1 0 0 0 0
8 48 1 0 0 0 0
10 9 1 0 0 0 0
13 10 1 0 0 0 0
10 11 2 0 0 0 0
12 14 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
16 15 2 0 0 0 0
16 21 1 0 0 0 0
19 17 1 0 0 0 0
17 23 1 0 0 0 0
19 18 1 0 0 0 0
21 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 6 0 0 0
23 30 1 0 0 0 0
30 24 1 0 0 0 0
24 31 1 0 0 0 0
31 25 1 0 0 0 0
32 25 1 0 0 0 0
30 26 2 0 0 0 0
30 27 1 0 0 0 0
31 28 2 0 0 0 0
31 29 1 0 0 0 0
33 36 1 0 0 0 0
36 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 2 0 0 0 0
39 38 1 0 0 0 0
40 38 1 0 0 0 0
41 39 2 0 0 0 0
42 39 1 0 0 0 0
43 40 2 0 0 0 0
44 41 1 0 0 0 0
43 41 1 0 0 0 0
45 42 2 0 0 0 0
46 44 2 0 0 0 0
47 44 1 0 0 0 0
46 45 1 0 0 0 0
48 50 1 0 0 0 0
50 49 2 0 0 0 0
50 51 1 0 0 0 0
51 53 1 0 0 0 0
53 52 2 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
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
61 67 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
70 62 1 0 0 0 0
68 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 69 1 0 0 0 0
66 75 1 0 0 0 0
75 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0044370
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1
> <INCHI_KEY>
VOMUIFOBQMYJPJ-CPIGOPAHSA-N
> <FORMULA>
C47H84N7O18P3S
> <MOLECULAR_WEIGHT>
1160.192
> <EXACT_MASS>
1159.480639145
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
122.30727317119593
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
4.39
> <JCHEM_LOGP>
4.376712667192068
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.9001207324090053
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787811249569
> <JCHEM_PKA_STRONGEST_BASIC>
4.006052989892673
> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999
> <JCHEM_REFRACTIVITY>
283.3511
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxocerotoyl-coa
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0044370 (3-Oxohexacosyl-CoA)HEADER PROTEIN 04-SEP-20 NONE TITLE NULL COMPND MOLECULE: Structure #1 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-SEP-20 0 HETATM 1 C UNK 0 3.688 -9.917 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 2.442 -9.012 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 3.212 -11.381 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.196 -9.917 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.672 -11.381 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 4.117 -12.627 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -8.904 -17.460 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.517 -18.230 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -10.238 -18.230 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -11.571 -17.460 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -12.905 -18.230 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -10.185 -15.150 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.571 -15.920 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 -10.185 -13.610 0.000 0.00 0.00 N+0 HETATM 15 O UNK 0 -12.852 -13.610 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -11.518 -12.840 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.851 -11.300 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.955 -9.196 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.185 -10.530 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.415 -9.196 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.518 -11.300 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -12.852 -10.530 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -7.517 -10.530 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -4.437 -10.530 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -1.357 -10.530 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -5.977 -8.990 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -5.977 -12.070 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -2.897 -8.990 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -2.897 -12.070 0.000 0.00 0.00 O+0 HETATM 30 P UNK 0 -5.977 -10.530 0.000 0.00 0.00 P+0 HETATM 31 P UNK 0 -2.897 -10.530 0.000 0.00 0.00 P+0 HETATM 32 C UNK 0 -0.268 -9.441 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 0.767 -12.627 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -0.773 -14.167 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 2.307 -14.167 0.000 0.00 0.00 O+0 HETATM 36 P UNK 0 0.767 -14.167 0.000 0.00 0.00 P+0 HETATM 37 O UNK 0 0.767 -15.707 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 5.153 -9.441 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 6.297 -10.471 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.779 -8.034 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.631 -9.701 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 6.297 -12.011 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 7.311 -8.195 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 8.965 -10.471 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.631 -12.781 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 8.965 -12.011 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 10.298 -9.701 0.000 0.00 0.00 N+0 HETATM 48 S UNK 0 -6.184 -17.460 0.000 0.00 0.00 S+0 HETATM 49 O UNK 0 -4.850 -19.770 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.850 -18.230 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.516 -17.460 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.183 -19.770 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.183 -18.230 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.849 -17.460 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.485 -18.230 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.819 -17.460 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.152 -18.230 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.486 -17.460 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.820 -18.230 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.153 -17.460 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.487 -18.230 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 8.487 -19.770 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 7.153 -20.540 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.820 -19.770 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.486 -20.540 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 3.152 -19.770 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 9.821 -17.460 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 11.154 -18.230 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 11.154 -19.770 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 9.821 -20.540 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 12.488 -17.460 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 13.822 -18.230 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 13.822 -19.770 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 12.488 -20.540 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 1.819 -20.540 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.485 -19.770 0.000 0.00 0.00 C+0 CONECT 1 38 2 3 CONECT 2 1 4 CONECT 3 1 5 6 CONECT 4 2 32 5 CONECT 5 3 4 33 CONECT 6 3 CONECT 7 9 8 CONECT 8 7 48 CONECT 9 7 10 CONECT 10 9 13 11 CONECT 11 10 CONECT 12 14 13 CONECT 13 10 12 CONECT 14 12 16 CONECT 15 16 CONECT 16 14 15 21 CONECT 17 19 23 CONECT 18 19 CONECT 19 17 18 21 20 CONECT 20 19 CONECT 21 16 19 22 CONECT 22 21 CONECT 23 17 30 CONECT 24 30 31 CONECT 25 31 32 CONECT 26 30 CONECT 27 30 CONECT 28 31 CONECT 29 31 CONECT 30 23 24 26 27 CONECT 31 24 25 28 29 CONECT 32 4 25 CONECT 33 5 36 CONECT 34 36 CONECT 35 36 CONECT 36 33 34 35 37 CONECT 37 36 CONECT 38 1 39 40 CONECT 39 38 41 42 CONECT 40 38 43 CONECT 41 39 44 43 CONECT 42 39 45 CONECT 43 40 41 CONECT 44 41 46 47 CONECT 45 42 46 CONECT 46 44 45 CONECT 47 44 CONECT 48 8 50 CONECT 49 50 CONECT 50 48 49 51 CONECT 51 50 53 CONECT 52 53 CONECT 53 51 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 67 CONECT 62 63 70 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 75 CONECT 67 61 68 CONECT 68 67 71 CONECT 69 70 74 CONECT 70 69 62 CONECT 71 68 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 69 CONECT 75 66 76 CONECT 76 75 MASTER 0 0 0 0 0 0 0 0 76 0 156 0 END SMILES for NP0044370 (3-Oxohexacosyl-CoA)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N INCHI for NP0044370 (3-Oxohexacosyl-CoA)InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1 3D Structure for NP0044370 (3-Oxohexacosyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H84N7O18P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1160.1920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1159.48064 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexacosanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-oxocerotoyl-coa | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 1245945-35-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t36-,40-,41-,42+,46-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VOMUIFOBQMYJPJ-CPIGOPAHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenylphenols. Polyprenylphenols are compounds containing a polyisoprene chain attached to a phenol group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenylphenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenylphenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0060241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26333175 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | CPD-14274 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25271602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 52977 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
