Showing NP-Card for 3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid (NP0204792)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-05 00:33:11 UTC | |||||||||||||||
| Updated at | 2022-09-05 00:33:11 UTC | |||||||||||||||
| NP-MRD ID | NP0204792 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid | |||||||||||||||
| Description | 3-Oxo-3-({5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl}oxy)propanoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 3-oxo-3-({5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]Hentetraconta-12,14,22-trien-3-yl}oxy)propanoic acid. | |||||||||||||||
| Structure | MOL for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)
Mrv1652309052202332D
85 86 0 0 0 0 999 V2000
-6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 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 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
54 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 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
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
17 79 1 0 0 0 0
79 80 1 0 0 0 0
52 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
49 84 1 0 0 0 0
84 85 1 0 0 0 0
M END
3D MOL for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)3D SDF for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)
Mrv1652309052202332D
85 86 0 0 0 0 999 V2000
-6.4302 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 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 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
54 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 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
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
17 79 1 0 0 0 0
79 80 1 0 0 0 0
52 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
49 84 1 0 0 0 0
84 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0204792
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CNC(=N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)\C(C)=C\CC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C1C)OC(=O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C62H109N3O20/c1-34(17-13-11-12-16-24-65-61(63)64-10)25-38(5)58-37(4)18-14-15-19-47(68)39(6)50(71)28-44(67)26-43(66)27-45(83-56(78)32-55(76)77)29-46-30-53(74)59(80)62(82,85-46)33-54(75)35(2)20-22-48(69)40(7)51(72)31-52(73)41(8)49(70)23-21-36(3)57(79)42(9)60(81)84-58/h14-15,17-19,21,35,37-54,57-59,66-75,79-80,82H,11-13,16,20,22-33H2,1-10H3,(H,76,77)(H3,63,64,65)/b18-14+,19-15+,34-17+,36-21+
> <INCHI_KEY>
XCVHAWZLPUJTAT-VRCLEKHYSA-N
> <FORMULA>
C62H109N3O20
> <MOLECULAR_WEIGHT>
1216.555
> <EXACT_MASS>
1215.760442922
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
194
> <JCHEM_AVERAGE_POLARIZABILITY>
133.48299407559435
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxo-3-{[(12E,14E,22E)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid
> <JCHEM_LOGP>
-0.29096076596606674
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.933280394186777
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1995242658786447
> <JCHEM_PKA_STRONGEST_BASIC>
12.35079192587428
> <JCHEM_POLAR_SURFACE_AREA>
410.0300000000001
> <JCHEM_REFRACTIVITY>
332.40489999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(12E,14E,22E)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)PDB for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)HEADER PROTEIN 05-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-SEP-22 0 HETATM 1 C UNK 0 -12.003 11.550 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 -10.669 12.320 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 -9.336 11.550 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -9.336 10.010 0.000 0.00 0.00 N+0 HETATM 5 N UNK 0 -8.002 12.320 0.000 0.00 0.00 N+0 HETATM 6 C UNK 0 -6.668 11.550 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.335 12.320 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.001 11.550 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.667 12.320 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.334 11.550 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.000 12.320 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.334 11.550 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.334 10.010 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.667 12.320 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 13.860 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 14.630 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.001 14.630 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 5.335 13.860 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 6.668 14.630 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 6.668 16.170 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 8.002 13.860 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.002 12.320 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.336 14.630 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 10.669 13.860 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 9.336 16.170 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 16.940 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 16.940 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.669 18.480 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.003 19.250 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 13.337 18.480 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 12.003 20.790 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.669 21.560 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 13.337 21.560 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 14.670 20.790 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 13.337 23.100 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 14.670 23.870 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 16.004 23.100 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 14.670 25.410 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.337 26.180 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.004 26.180 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 17.338 25.410 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 16.004 27.720 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 17.338 28.490 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.338 30.030 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.004 30.800 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 18.672 30.800 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 20.005 30.030 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 18.672 32.340 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 17.338 33.110 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 18.672 33.880 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 16.004 32.340 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 14.670 33.110 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 13.337 32.340 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 13.337 30.800 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 12.003 31.570 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 10.669 30.800 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 10.669 29.260 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 9.336 31.570 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.002 30.800 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 8.002 29.260 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 6.668 31.570 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 12.003 30.030 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 12.003 28.490 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 13.337 27.720 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 10.669 27.720 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.669 26.180 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 12.003 25.410 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 9.336 25.410 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 9.336 23.870 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 10.669 23.100 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 8.002 23.100 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.668 23.870 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 8.002 21.560 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 9.336 20.790 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 6.668 20.790 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 6.668 19.250 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 5.335 18.480 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 5.335 16.940 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 4.001 16.170 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 2.667 16.940 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 14.670 34.650 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 16.004 35.420 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 16.004 36.960 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 17.338 34.650 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 18.672 35.420 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 79 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 51 84 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 81 CONECT 53 52 54 CONECT 54 53 55 62 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 54 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 17 80 CONECT 80 79 CONECT 81 52 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 49 85 CONECT 85 84 MASTER 0 0 0 0 0 0 0 0 85 0 172 0 END 3D PDB for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)SMILES for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)CNC(=N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)\C(C)=C\CC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C1C)OC(=O)CC(O)=O INCHI for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)InChI=1S/C62H109N3O20/c1-34(17-13-11-12-16-24-65-61(63)64-10)25-38(5)58-37(4)18-14-15-19-47(68)39(6)50(71)28-44(67)26-43(66)27-45(83-56(78)32-55(76)77)29-46-30-53(74)59(80)62(82,85-46)33-54(75)35(2)20-22-48(69)40(7)51(72)31-52(73)41(8)49(70)23-21-36(3)57(79)42(9)60(81)84-58/h14-15,17-19,21,35,37-54,57-59,66-75,79-80,82H,11-13,16,20,22-33H2,1-10H3,(H,76,77)(H3,63,64,65)/b18-14+,19-15+,34-17+,36-21+ Structure for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid)3D Structure for NP0204792 (3-oxo-3-{[(12e,14e,22e)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-3-yl]oxy}propanoic acid) | |||||||||||||||
| Synonyms |
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| Chemical Formula | C62H109N3O20 | |||||||||||||||
| Average Mass | 1216.5550 Da | |||||||||||||||
| Monoisotopic Mass | 1215.76044 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CNC(=N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)\C(C)=C\CC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)C(O)\C=C\C=C\C1C)OC(=O)CC(O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C62H109N3O20/c1-34(17-13-11-12-16-24-65-61(63)64-10)25-38(5)58-37(4)18-14-15-19-47(68)39(6)50(71)28-44(67)26-43(66)27-45(83-56(78)32-55(76)77)29-46-30-53(74)59(80)62(82,85-46)33-54(75)35(2)20-22-48(69)40(7)51(72)31-52(73)41(8)49(70)23-21-36(3)57(79)42(9)60(81)84-58/h14-15,17-19,21,35,37-54,57-59,66-75,79-80,82H,11-13,16,20,22-33H2,1-10H3,(H,76,77)(H3,63,64,65)/b18-14+,19-15+,34-17+,36-21+ | |||||||||||||||
| InChI Key | XCVHAWZLPUJTAT-VRCLEKHYSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||
| Class | Macrolides and analogues | |||||||||||||||
| Sub Class | Not Available | |||||||||||||||
| Direct Parent | Macrolides and analogues | |||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||
| FoodDB 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 | 9855102 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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