Showing NP-Card for 3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid (NP0306982)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-10 23:48:01 UTC | |||||||||||||||
| Updated at | 2022-09-10 23:48:02 UTC | |||||||||||||||
| NP-MRD ID | NP0306982 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)
Mrv1652309112201482D
80 81 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
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
5.0013 10.3125 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
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
6.4302 12.7875 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
8.5737 14.0250 0.0000 C 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
7.8592 15.2625 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
10.0026 14.8500 0.0000 O 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
9.2881 16.9125 0.0000 O 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
7.8592 16.0875 0.0000 O 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 16.0875 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
5.7158 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 15.6750 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
2.8579 11.5500 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
7.1447 17.3250 0.0000 C 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
7.8592 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 17.7375 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 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 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
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 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
39 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
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 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
51 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 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
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 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
17 74 1 0 0 0 0
74 75 1 0 0 0 0
49 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
45 79 1 0 0 0 0
79 80 1 0 0 0 0
M END
3D MOL for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)3D SDF for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)
Mrv1652309112201482D
80 81 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
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
5.0013 10.3125 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
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
6.4302 12.7875 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
8.5737 14.0250 0.0000 C 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
7.8592 15.2625 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
10.0026 14.8500 0.0000 O 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
9.2881 16.9125 0.0000 O 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
7.8592 16.0875 0.0000 O 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 16.0875 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
5.7158 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 15.6750 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
2.8579 11.5500 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
7.1447 17.3250 0.0000 C 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
7.8592 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 17.7375 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 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 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
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 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
39 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
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 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
51 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 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
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 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
17 74 1 0 0 0 0
74 75 1 0 0 0 0
49 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
45 79 1 0 0 0 0
79 80 1 0 0 0 0
M END
> <DATABASE_ID>
NP0306982
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CNC(=N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)\C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(OC)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C(C)=C\CCC1C)OC(=O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C59H105N3O18/c1-33(17-14-12-13-15-24-62-58(60)61-10)25-38(6)55-37(5)19-16-18-36(4)54(74)40(8)48(67)27-42(63)26-43(78-53(73)31-52(71)72)28-44-29-50(69)56(75)59(77-11,80-44)32-51(70)35(3)21-22-45(64)39(7)49(68)30-47(66)34(2)20-23-46(65)41(9)57(76)79-55/h17-18,20,23,34-35,37-51,54-56,63-70,74-75H,12-16,19,21-22,24-32H2,1-11H3,(H,71,72)(H3,60,61,62)/b23-20+,33-17+,36-18+
> <INCHI_KEY>
LZSIHDMKMIMURT-HDXCPFBESA-N
> <FORMULA>
C59H105N3O18
> <MOLECULAR_WEIGHT>
1144.492
> <EXACT_MASS>
1143.739313553
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
126.8883992393547
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(10E,20E)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_LOGP>
1.7405515576967447
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.061786369062336
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199524273297301
> <JCHEM_PKA_STRONGEST_BASIC>
12.658904267578201
> <JCHEM_POLAR_SURFACE_AREA>
358.57000000000005
> <JCHEM_REFRACTIVITY>
314.4389
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(10E,20E)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4E)-4-methyl-10-(N'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)PDB for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)HEADER PROTEIN 11-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-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 10.669 16.940 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.669 18.480 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.336 19.250 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 13.337 21.560 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 14.670 20.790 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 13.337 23.100 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.003 23.870 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 16.004 26.180 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.004 27.720 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 14.670 28.490 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.338 28.490 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 18.672 27.720 0.000 0.00 0.00 O+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 O UNK 0 17.338 31.570 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 18.672 30.800 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 14.670 30.030 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 13.337 30.800 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.003 30.030 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.003 28.490 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 10.669 29.260 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 9.336 28.490 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 9.336 26.950 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 8.002 29.260 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 6.668 28.490 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 6.668 26.950 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 5.335 29.260 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 10.669 27.720 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.669 26.180 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 12.003 25.410 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 9.336 25.410 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.336 23.870 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 10.669 23.100 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 8.002 23.100 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 6.668 23.870 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 8.002 21.560 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 9.336 20.790 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 6.668 20.790 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 5.335 21.560 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 6.668 19.250 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.335 18.480 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.335 16.940 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.001 16.170 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.667 16.940 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 13.337 32.340 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 14.670 33.110 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 14.670 34.650 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 16.004 32.340 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 17.338 33.110 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 74 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 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 48 79 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 CONECT 49 48 50 76 CONECT 50 49 51 CONECT 51 50 52 59 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 51 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 17 75 CONECT 75 74 CONECT 76 49 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 45 80 CONECT 80 79 MASTER 0 0 0 0 0 0 0 0 80 0 162 0 END 3D PDB for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)SMILES for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)CNC(=N)NCCCCC\C=C(/C)CC(C)C1OC(=O)C(C)C(O)\C=C\C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(OC)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C(C)=C\CCC1C)OC(=O)CC(O)=O INCHI for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)InChI=1S/C59H105N3O18/c1-33(17-14-12-13-15-24-62-58(60)61-10)25-38(6)55-37(5)19-16-18-36(4)54(74)40(8)48(67)27-42(63)26-43(78-53(73)31-52(71)72)28-44-29-50(69)56(75)59(77-11,80-44)32-51(70)35(3)21-22-45(64)39(7)49(68)30-47(66)34(2)20-23-46(65)41(9)57(76)79-55/h17-18,20,23,34-35,37-51,54-56,63-70,74-75H,12-16,19,21-22,24-32H2,1-11H3,(H,71,72)(H3,60,61,62)/b23-20+,33-17+,36-18+ Structure for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid)
3D Structure for NP0306982 (3-{[(10e,20e)-5,7,9,19,23,25,27,31,34,35-decahydroxy-33-methoxy-8,10,14,18,22,26,30-heptamethyl-15-[(4e)-4-methyl-10-(n'-methylcarbamimidamido)dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy}-3-oxopropanoic acid) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C59H105N3O18 | |||||||||||||||
| Average Mass | 1144.4920 Da | |||||||||||||||
| Monoisotopic Mass | 1143.73931 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(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(OC)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C(C)=C\CCC1C)OC(=O)CC(O)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C59H105N3O18/c1-33(17-14-12-13-15-24-62-58(60)61-10)25-38(6)55-37(5)19-16-18-36(4)54(74)40(8)48(67)27-42(63)26-43(78-53(73)31-52(71)72)28-44-29-50(69)56(75)59(77-11,80-44)32-51(70)35(3)21-22-45(64)39(7)49(68)30-47(66)34(2)20-23-46(65)41(9)57(76)79-55/h17-18,20,23,34-35,37-51,54-56,63-70,74-75H,12-16,19,21-22,24-32H2,1-11H3,(H,71,72)(H3,60,61,62)/b23-20+,33-17+,36-18+ | |||||||||||||||
| InChI Key | LZSIHDMKMIMURT-HDXCPFBESA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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