Showing NP-Card for Malolactomycin C (NP0061452)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-04-28 06:14:27 UTC | |||||||||||||||
| Updated at | 2022-04-28 06:14:27 UTC | |||||||||||||||
| NP-MRD ID | NP0061452 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Malolactomycin C | |||||||||||||||
| Description | 3-Oxo-3-{[(1R,3S,5R,7R,9S,10R,11R,16R,17S,20R,21S,25R,26S,27S,29R,30R,31R,34S,35S,37S,38S,39R)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(2S,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. Malolactomycin C is found in Streptomyces strain KP-3144. Based on a literature review very few articles have been published on 3-oxo-3-{[(1R,3S,5R,7R,9S,10R,11R,16R,17S,20R,21S,25R,26S,27S,29R,30R,31R,34S,35S,37S,38S,39R)-5,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-17-[(2S,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 NP0061452 (Malolactomycin C)
Mrv1652304282208142D
85 86 0 0 1 0 999 V2000
-0.7145 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 8.2500 0.0000 C 0 0 1 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
0.7145 7.0125 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 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 1 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 5.7750 0.0000 C 0 0 2 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
-2.1434 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 6.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 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 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
1 39 1 0 0 0 0
38 40 1 1 0 0 0
36 41 1 6 0 0 0
34 42 1 1 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
32 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
30 51 1 0 0 0 0
51 52 1 1 0 0 0
50 53 1 6 0 0 0
30 54 1 6 0 0 0
28 55 1 1 0 0 0
27 56 1 1 0 0 0
24 57 1 6 0 0 0
23 58 1 6 0 0 0
22 59 1 1 0 0 0
20 60 1 1 0 0 0
19 61 1 6 0 0 0
18 62 1 6 0 0 0
15 63 1 0 0 0 0
14 64 1 1 0 0 0
13 65 1 6 0 0 0
9 66 1 1 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 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
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
69 81 1 0 0 0 0
8 82 1 1 0 0 0
3 83 1 6 0 0 0
2 84 1 1 0 0 0
1 85 1 1 0 0 0
M END
3D MOL for NP0061452 (Malolactomycin C)
RDKit 3D
194195 0 0 0 0 0 0 0 0999 V2000
15.9485 -3.2392 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4435 -2.7706 -0.3805 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8021 -2.0937 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5066 -1.4737 1.5507 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0159 -0.2458 2.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4062 -1.9649 0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5710 -3.0923 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1002 -2.7569 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7459 -2.3802 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2774 -2.0563 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8363 -0.9064 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3725 -0.6897 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4966 -0.7822 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0767 -1.1254 2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0495 -0.5651 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 -0.1773 -0.6888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1042 1.1185 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 -0.0393 -0.6952 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5266 0.8842 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 1.8329 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 1.6754 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9848 3.2815 0.1992 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6155 4.0050 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2224 3.9912 -0.9203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3939 3.2861 -2.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 5.3478 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 5.5871 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 6.3202 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6315 6.4591 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 6.8639 -0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4070 7.4811 0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8338 7.8861 -0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9978 8.3058 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 7.4673 -0.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0884 7.5876 -2.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 6.1410 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 6.2155 0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3796 7.5086 0.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 5.8725 -0.9656 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7001 7.1375 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0554 4.8403 -0.6290 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9280 4.7380 -1.7155 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8549 5.1599 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9618 4.0139 1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2000 3.1869 1.3782 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2467 3.6785 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8578 1.7338 1.6592 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9543 1.4477 3.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7449 0.8727 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1117 -0.4931 0.5032 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7283 -0.2893 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3258 -0.7471 -0.8085 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4154 -2.0876 -1.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1086 -2.8067 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9783 -4.0225 -0.3688 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9524 -5.2485 -1.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 -6.3742 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4701 -6.3037 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5460 -7.6213 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4730 -8.6372 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2267 -8.3665 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5133 -9.8821 -1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6463 -3.9546 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -4.3191 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8530 -4.8064 -1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -5.4027 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 -4.9652 0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1106 -4.9333 1.9328 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2694 -5.9773 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 -5.7369 -1.4724 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6222 -6.9688 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -4.7922 -1.7603 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1024 -3.3644 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -5.2115 -1.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5967 -6.6168 -1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9112 -4.6265 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -4.4126 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1565 -3.7145 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0013 -2.5312 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2996 -1.3764 -0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8971 -1.5220 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5530 -2.7833 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7925 -2.3071 0.9032 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0063 -3.3738 1.8064 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6869 -1.4643 1.4729 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1948 -0.8394 2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3736 -1.9066 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5531 0.5979 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2584 -0.1401 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9247 -0.1733 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0108 -1.0501 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7531 -3.3032 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8048 -3.9956 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4939 -3.6179 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9055 -1.8678 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9208 -3.2633 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3820 -1.5440 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0937 -1.8613 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7231 -2.9932 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3294 0.0140 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0898 -1.0493 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0662 -0.4622 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6496 -2.0734 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2501 -1.3233 2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7671 -0.3444 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 0.1367 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 -1.5732 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -0.9203 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 1.9306 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5644 1.0792 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8919 1.4295 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 0.2279 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 3.3927 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 4.0930 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 3.3484 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 4.9655 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1476 4.0320 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 3.6340 -2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9130 4.8875 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 6.6050 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 5.5695 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6045 7.0603 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2142 7.1575 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 5.4724 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0711 5.9734 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 8.0941 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 8.7845 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0641 8.7419 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3408 7.4411 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 9.0488 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8867 8.2341 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 6.7226 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 5.7051 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 5.4345 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 5.5281 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2679 7.5626 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 5.4353 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1597 8.0354 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6974 7.1595 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 7.1689 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 3.8385 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4455 4.7990 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4350 6.0374 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9072 5.4652 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9233 4.3976 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0700 3.3553 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6426 3.3054 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7091 4.1558 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8634 4.4837 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9342 2.8760 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7870 1.5997 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2190 2.2065 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9302 1.4391 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7167 0.7562 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4427 0.2470 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7217 -2.0246 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7038 -2.9744 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3640 -2.0456 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7309 -4.0833 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4980 -8.0076 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7939 -7.3905 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6388 -10.2970 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4900 -2.9032 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7071 -4.6129 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -3.4352 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 -5.7611 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6388 -6.3282 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 -5.7329 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1363 -3.9609 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 -5.8495 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8244 -6.9678 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -6.1148 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8695 -5.3230 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3424 -7.6360 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2328 -4.7826 -2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -3.1045 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 -2.7473 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0927 -3.0074 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 -4.9795 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -7.0343 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 -4.3540 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -4.7794 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 -4.2104 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 -2.3929 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 -1.3302 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 -1.7498 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0330 -0.5672 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 -2.2881 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5160 -2.5580 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4538 -3.8785 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7308 -1.6852 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8900 -3.0640 2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -2.1416 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1887 -0.7883 2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0
4 3 1 0
3 2 2 0
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 6
50 52 1 0
52 53 1 0
53 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
53 54 1 0
54 55 1 0
55 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 2 0
77 78 1 0
78 79 2 0
79 80 1 0
80 81 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 62 1 0
60 61 2 0
80 18 1 0
85 50 1 0
5 88 1 0
5 89 1 0
5 90 1 0
4 87 1 0
2 1 1 0
6 91 1 0
7 92 1 0
7 93 1 0
8 94 1 0
8 95 1 0
9 96 1 0
9 97 1 0
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
12102 1 0
14103 1 0
14104 1 0
14105 1 0
15106 1 0
15107 1 0
16108 1 6
17109 1 0
17110 1 0
17111 1 0
18112 1 6
22113 1 6
23114 1 0
23115 1 0
23116 1 0
24117 1 1
25118 1 0
27119 1 0
27120 1 0
27121 1 0
28122 1 0
29123 1 0
29124 1 0
30125 1 1
31126 1 0
32127 1 6
33128 1 0
33129 1 0
33130 1 0
34131 1 1
35132 1 0
36133 1 0
36134 1 0
37135 1 1
38136 1 0
39137 1 6
40138 1 0
40139 1 0
40140 1 0
41141 1 1
42142 1 0
43143 1 0
43144 1 0
44145 1 0
44146 1 0
45147 1 6
46148 1 0
46149 1 0
46150 1 0
47151 1 6
48152 1 0
49153 1 0
49154 1 0
51155 1 0
53156 1 6
82189 1 0
82190 1 0
83191 1 6
84192 1 0
85193 1 1
86194 1 0
54157 1 0
54158 1 0
55159 1 1
63163 1 0
63164 1 0
64165 1 6
65166 1 0
66167 1 0
66168 1 0
67169 1 6
68170 1 0
69171 1 0
69172 1 0
70173 1 6
71174 1 0
72175 1 6
73176 1 0
73177 1 0
73178 1 0
74179 1 6
75180 1 0
76181 1 0
77182 1 0
78183 1 0
79184 1 0
80185 1 6
81186 1 0
81187 1 0
81188 1 0
59160 1 0
59161 1 0
62162 1 0
M END
3D SDF for NP0061452 (Malolactomycin C)
Mrv1652304282208142D
85 86 0 0 1 0 999 V2000
-0.7145 7.0125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 8.2500 0.0000 C 0 0 1 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
0.7145 7.0125 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 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 1 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 5.7750 0.0000 C 0 0 2 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
-2.1434 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3789 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3356 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 6.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 6.6000 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 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 31 1 6 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
1 39 1 0 0 0 0
38 40 1 1 0 0 0
36 41 1 6 0 0 0
34 42 1 1 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
32 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
30 51 1 0 0 0 0
51 52 1 1 0 0 0
50 53 1 6 0 0 0
30 54 1 6 0 0 0
28 55 1 1 0 0 0
27 56 1 1 0 0 0
24 57 1 6 0 0 0
23 58 1 6 0 0 0
22 59 1 1 0 0 0
20 60 1 1 0 0 0
19 61 1 6 0 0 0
18 62 1 6 0 0 0
15 63 1 0 0 0 0
14 64 1 1 0 0 0
13 65 1 6 0 0 0
9 66 1 1 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 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
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
69 81 1 0 0 0 0
8 82 1 1 0 0 0
3 83 1 6 0 0 0
2 84 1 1 0 0 0
1 85 1 1 0 0 0
M END
> <DATABASE_ID>
NP0061452
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CNC(=N)NCCCCC\C=C(/C)C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O)\C(C)=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\[C@H]1C)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+/t35-,37+,38-,39-,40+,41-,42+,43+,44+,45-,46-,47+,48+,49+,50-,51+,52-,53+,54-,57+,58+,59-,62-/m0/s1
> <INCHI_KEY>
XCVHAWZLPUJTAT-AAZJYSIDSA-N
> <FORMULA>
C62H109N3O20
> <MOLECULAR_WEIGHT>
1216.555
> <EXACT_MASS>
1215.760442922
$$$$
PDB for NP0061452 (Malolactomycin C)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.334 13.090 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.334 14.630 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.000 15.400 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.334 14.630 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.334 13.090 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.667 12.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.667 10.780 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.001 10.010 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.001 8.470 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 5.335 7.700 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 5.335 6.160 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 4.001 5.390 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 6.668 5.390 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.668 3.850 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.002 3.080 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.336 0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.669 -1.540 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.336 -3.850 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.002 -6.160 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.668 -3.850 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.335 -1.540 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.001 0.770 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 2.667 3.080 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.334 5.390 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.000 6.160 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.000 7.700 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 8.470 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.334 10.010 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.667 10.780 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.667 12.320 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.001 10.010 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -2.667 7.700 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.334 5.390 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.707 2.443 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.667 3.080 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.334 0.770 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.001 0.770 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.000 3.080 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.000 1.540 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.334 0.770 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 1.334 -0.770 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -0.626 0.133 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 2.667 -1.540 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 5.335 -6.160 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 10.669 -6.160 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 12.003 -3.850 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 8.002 -1.540 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 9.336 3.850 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 5.335 3.080 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 8.002 6.160 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 5.335 9.240 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 5.335 10.780 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 6.668 8.470 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 8.002 9.240 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 9.336 8.470 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 10.669 9.240 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.003 8.470 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 13.337 9.240 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 14.670 8.470 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.004 9.240 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 17.338 8.470 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 18.672 9.240 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 18.672 10.780 0.000 0.00 0.00 N+0 HETATM 79 N UNK 0 20.005 8.470 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 21.339 9.240 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.002 10.780 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 4.627 11.417 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.000 16.940 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -2.667 15.400 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.000 12.320 0.000 0.00 0.00 O+0 CONECT 1 2 39 85 CONECT 2 1 3 84 CONECT 3 2 4 83 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 82 CONECT 9 8 10 66 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 65 CONECT 14 13 15 64 CONECT 15 14 16 63 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 62 CONECT 19 18 20 61 CONECT 20 19 21 60 CONECT 21 20 22 CONECT 22 21 23 59 CONECT 23 22 24 58 CONECT 24 23 25 57 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 56 CONECT 28 27 29 55 CONECT 29 28 30 CONECT 30 29 31 51 54 CONECT 31 30 32 CONECT 32 31 33 49 CONECT 33 32 34 CONECT 34 33 35 42 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 1 CONECT 40 38 CONECT 41 36 CONECT 42 34 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 32 50 CONECT 50 49 51 53 CONECT 51 50 30 52 CONECT 52 51 CONECT 53 50 CONECT 54 30 CONECT 55 28 CONECT 56 27 CONECT 57 24 CONECT 58 23 CONECT 59 22 CONECT 60 20 CONECT 61 19 CONECT 62 18 CONECT 63 15 CONECT 64 14 CONECT 65 13 CONECT 66 9 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 81 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 CONECT 81 69 CONECT 82 8 CONECT 83 3 CONECT 84 2 CONECT 85 1 MASTER 0 0 0 0 0 0 0 0 85 0 172 0 END SMILES for NP0061452 (Malolactomycin C)CNC(=N)NCCCCC\C=C(/C)C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O)\C(C)=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\[C@H]1C)OC(=O)CC(O)=O INCHI for NP0061452 (Malolactomycin C)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+/t35-,37+,38-,39-,40+,41-,42+,43+,44+,45-,46-,47+,48+,49+,50-,51+,52-,53+,54-,57+,58+,59-,62-/m0/s1 3D Structure for NP0061452 (Malolactomycin C) | |||||||||||||||
| Synonyms |
| |||||||||||||||
| 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)C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O)\C(C)=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)\C=C\C=C\[C@H]1C)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+/t35-,37+,38-,39-,40+,41-,42+,43+,44+,45-,46-,47+,48+,49+,50-,51+,52-,53+,54-,57+,58+,59-,62-/m0/s1 | |||||||||||||||
| InChI Key | XCVHAWZLPUJTAT-AAZJYSIDSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
| |||||||||||||||
| 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 | ||||||||||||||||
| Substituents |
| |||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| 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 | 162848499 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||