Showing NP-Card for Lobophorin D (NP0010022)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:40:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010022 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lobophorin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-(4-amino-6-{[(1S,3R,6S,9S,11Z,13S,16S,17S,18R,20S,21R,22S,23Z)-23-hydroxy-17-{[5-hydroxy-4-({4-hydroxy-5-[(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl)methoxycarboximidic acid belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Lobophorin D is found in Streptomyces and Streptomyces carnosus. Lobophorin D was first documented in 2011 (PMID: 21556165). Based on a literature review very few articles have been published on N-(4-amino-6-{[(1S,3R,6S,9S,11Z,13S,16S,17S,18R,20S,21R,22S,23Z)-23-hydroxy-17-{[5-hydroxy-4-({4-hydroxy-5-[(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl)methoxycarboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010022 (Lobophorin D)
Mrv1652307012121303D
174182 0 0 0 0 999 V2000
-12.7495 5.1790 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4583 4.6022 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2868 3.3784 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2872 2.8250 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 2.7762 -0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7538 1.4847 -1.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4426 0.5319 -0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8732 1.2403 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7356 -0.5828 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6143 -0.3814 -1.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5608 0.1883 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 -0.7004 -0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3147 -0.0468 -1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2338 1.3064 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 2.0190 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 3.5136 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 1.4003 -0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1923 0.7199 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.9050 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 1.7535 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2364 1.6386 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8605 1.4182 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.3718 -1.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4031 -0.8109 -2.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7369 -1.4783 -2.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4990 -1.6997 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 -3.0018 -1.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3124 -3.3585 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1565 -2.7120 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5985 -1.4594 1.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5700 -2.5650 0.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8157 -1.2444 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 -0.7014 1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0820 -0.5021 0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1389 0.2139 1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2922 -0.5176 2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5711 1.5920 1.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9305 2.5042 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7025 3.5437 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0728 1.5896 1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3981 2.0532 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5610 0.3934 1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8508 -3.5035 -0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7735 -4.9144 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -3.2673 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 -0.5806 -3.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7368 -0.9925 -3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 0.8214 -3.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4451 1.7444 -3.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 0.7521 -1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 3.0135 0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0758 3.2323 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 2.9932 1.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5371 2.8079 1.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4933 2.8948 3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 1.5742 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2873 1.1160 1.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1143 2.1088 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 0.0070 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 0.3062 3.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -1.2266 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -2.0737 3.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -1.7071 4.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -3.3059 2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -3.1175 1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1058 -4.4146 0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1634 -5.0843 -0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6334 -6.4042 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3524 -5.2811 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 -6.5686 0.9171 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5003 -7.1779 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -4.1735 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 -2.8893 0.8701 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6588 -1.8416 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 -0.7637 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 0.3121 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 -1.9645 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 -2.2419 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9182 0.3558 -2.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7560 1.5801 -2.1914 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8611 2.8014 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4921 1.7708 -3.4524 N 0 0 1 0 0 0 0 0 0 0 0 0
-12.6091 6.2628 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2926 5.0990 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3211 4.7059 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2120 3.2560 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7445 1.1706 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4404 0.1472 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5303 0.4700 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0507 1.9131 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6969 1.7889 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2875 -1.4024 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 -1.6377 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -0.0475 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 -0.7135 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 1.7774 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8984 3.8939 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 4.0882 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 3.6977 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 2.4499 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 0.1133 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 0.4105 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 2.8682 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 0.8635 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.0052 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9010 -1.5938 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -0.6327 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -2.4136 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1851 -3.6617 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2472 -4.4579 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -2.9873 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -3.2895 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -0.7323 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2534 -2.8919 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2378 -1.5140 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4237 -1.5212 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8134 0.1049 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0727 0.2509 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7963 0.0612 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0013 1.9513 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9145 4.1955 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2547 4.1869 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7343 3.1824 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8054 2.3516 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 2.9326 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0970 2.3852 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7308 1.2571 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9135 -3.3155 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1915 -5.5574 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7885 -5.4116 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3902 -5.0260 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 -0.6676 -4.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3096 -0.2399 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 1.1991 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 2.3613 -4.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 2.4861 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 1.2215 -4.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 3.7704 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 4.0904 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4776 3.5708 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6655 2.3881 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 2.2298 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 3.9764 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 3.7308 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 3.9208 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 2.9576 3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 2.2281 3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 0.7946 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 1.9401 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 1.7723 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 3.0965 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 0.0356 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 -5.1568 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 -4.1342 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -4.4360 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -7.2123 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 -6.3404 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 -6.7545 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8708 -6.4847 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 -7.2969 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 -7.6413 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6656 -4.1596 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 -2.7434 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 -2.0120 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3998 -0.0507 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 1.2669 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7084 0.4602 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3563 -0.3156 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9317 0.6948 -2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3896 3.7386 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3576 2.8038 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0284 2.7466 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8894 2.1141 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0630 0.9499 -3.6808 H 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 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 2 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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
31 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
25 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
48 50 1 0 0 0 0
21 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
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59 61 2 0 0 0 0
61 62 1 0 0 0 0
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65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 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
70 71 1 0 0 0 0
69 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
65 77 1 0 0 0 0
77 78 2 0 0 0 0
10 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 6 0 0 0
80 6 1 0 0 0 0
75 12 1 0 0 0 0
57 17 1 0 0 0 0
77 61 1 0 0 0 0
56 20 1 0 0 0 0
73 65 1 0 0 0 0
50 23 1 0 0 0 0
45 27 1 0 0 0 0
42 33 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 6 0 0 0
7 88 1 1 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
10 92 1 6 0 0 0
12 93 1 6 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 0 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 6 0 0 0
18101 1 0 0 0 0
19102 1 0 0 0 0
20103 1 6 0 0 0
21104 1 1 0 0 0
23105 1 1 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 6 0 0 0
27109 1 6 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 1 0 0 0
30113 1 0 0 0 0
31114 1 1 0 0 0
33115 1 1 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
35118 1 6 0 0 0
36119 1 0 0 0 0
37120 1 1 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
40124 1 1 0 0 0
41125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
43128 1 6 0 0 0
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44130 1 0 0 0 0
44131 1 0 0 0 0
46132 1 6 0 0 0
47133 1 0 0 0 0
48134 1 1 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
51138 1 6 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
54144 1 6 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
56148 1 1 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
60152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
67155 1 6 0 0 0
68156 1 0 0 0 0
68157 1 0 0 0 0
68158 1 0 0 0 0
70159 1 0 0 0 0
70160 1 0 0 0 0
71161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 6 0 0 0
74164 1 0 0 0 0
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76167 1 0 0 0 0
79168 1 0 0 0 0
79169 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
81172 1 0 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
M END
3D MOL for NP0010022 (Lobophorin D)
RDKit 3D
174182 0 0 0 0 0 0 0 0999 V2000
-12.7495 5.1790 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4583 4.6022 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2868 3.3784 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2872 2.8250 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 2.7762 -0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7538 1.4847 -1.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4426 0.5319 -0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8732 1.2403 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7356 -0.5828 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6143 -0.3814 -1.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5608 0.1883 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 -0.7004 -0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3147 -0.0468 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 1.3064 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 2.0190 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 3.5136 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 1.4003 -0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1300 0.9050 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 1.7535 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2364 1.6386 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8605 1.4182 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.3718 -1.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4031 -0.8109 -2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7369 -1.4783 -2.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4990 -1.6997 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 -3.0018 -1.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3124 -3.3585 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 -2.7120 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5985 -1.4594 1.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5700 -2.5650 0.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8157 -1.2444 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 -0.7014 1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0820 -0.5021 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1389 0.2139 1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.5711 1.5920 1.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9305 2.5042 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7025 3.5437 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0728 1.5896 1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3981 2.0532 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5610 0.3934 1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8508 -3.5035 -0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7735 -4.9144 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -3.2673 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 -0.5806 -3.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7368 -0.9925 -3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 0.8214 -3.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4451 1.7444 -3.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 0.7521 -1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 3.0135 0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0758 3.2323 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 2.9932 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 2.8079 1.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4933 2.8948 3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 1.5742 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2873 1.1160 1.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1143 2.1088 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 0.0070 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 0.3062 3.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8611 2.8014 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4696 0.8635 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1851 -3.6617 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2472 -4.4579 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -2.9873 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -3.2895 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -0.7323 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2534 -2.8919 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.0727 0.2509 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7963 0.0612 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0013 1.9513 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2547 4.1869 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7343 3.1824 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8054 2.3516 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 2.9326 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0970 2.3852 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7308 1.2571 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9135 -3.3155 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3902 -5.0260 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3096 -0.2399 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 1.1991 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 2.3613 -4.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 2.4861 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 1.2215 -4.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 3.7704 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 4.0904 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4776 3.5708 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6655 2.3881 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 2.2298 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 3.9764 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 3.7308 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 3.9208 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 2.9576 3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 2.2281 3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 0.7946 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0630 0.9499 -3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
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35 36 1 0
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38 39 1 0
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40 41 1 0
40 42 1 0
31 43 1 0
43 44 1 0
43 45 1 0
25 46 1 0
46 47 1 0
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48 49 1 0
48 50 1 0
21 51 1 0
51 52 1 0
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53 54 1 0
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57 59 1 0
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59 61 2 0
61 62 1 0
62 63 2 0
62 64 1 0
65 64 1 1
65 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
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72 73 1 0
73 74 1 0
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75 76 1 0
65 77 1 0
77 78 2 0
10 79 1 0
79 80 1 0
80 81 1 0
80 82 1 6
80 6 1 0
75 12 1 0
57 17 1 0
77 61 1 0
56 20 1 0
73 65 1 0
50 23 1 0
45 27 1 0
42 33 1 0
1 83 1 0
1 84 1 0
1 85 1 0
5 86 1 0
6 87 1 6
7 88 1 1
8 89 1 0
8 90 1 0
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10 92 1 6
12 93 1 6
13 94 1 0
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14 96 1 0
16 97 1 0
16 98 1 0
16 99 1 0
17100 1 6
18101 1 0
19102 1 0
20103 1 6
21104 1 1
23105 1 1
24106 1 0
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27109 1 6
28110 1 0
28111 1 0
29112 1 1
30113 1 0
31114 1 1
33115 1 1
34116 1 0
34117 1 0
35118 1 6
36119 1 0
37120 1 1
39121 1 0
39122 1 0
39123 1 0
40124 1 1
41125 1 0
41126 1 0
41127 1 0
43128 1 6
44129 1 0
44130 1 0
44131 1 0
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47133 1 0
48134 1 1
49135 1 0
49136 1 0
49137 1 0
51138 1 6
52139 1 0
52140 1 0
52141 1 0
53142 1 0
53143 1 0
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55145 1 0
55146 1 0
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56148 1 1
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58150 1 0
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60152 1 0
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70159 1 0
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72162 1 0
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74164 1 0
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76166 1 0
76167 1 0
79168 1 0
79169 1 0
81170 1 0
81171 1 0
81172 1 0
82173 1 0
82174 1 0
M END
3D SDF for NP0010022 (Lobophorin D)
Mrv1652307012121303D
174182 0 0 0 0 999 V2000
-12.7495 5.1790 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4583 4.6022 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2868 3.3784 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2872 2.8250 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 2.7762 -0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7538 1.4847 -1.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4426 0.5319 -0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8732 1.2403 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7356 -0.5828 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6143 -0.3814 -1.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5608 0.1883 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 -0.7004 -0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3147 -0.0468 -1.0163 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2338 1.3064 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 2.0190 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 3.5136 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 1.4003 -0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1923 0.7199 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.9050 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 1.7535 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2364 1.6386 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8605 1.4182 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.3718 -1.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4031 -0.8109 -2.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7369 -1.4783 -2.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4990 -1.6997 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 -3.0018 -1.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3124 -3.3585 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1565 -2.7120 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5985 -1.4594 1.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5700 -2.5650 0.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8157 -1.2444 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 -0.7014 1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0820 -0.5021 0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1389 0.2139 1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2922 -0.5176 2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5711 1.5920 1.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9305 2.5042 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7025 3.5437 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0728 1.5896 1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3981 2.0532 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5610 0.3934 1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8508 -3.5035 -0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7735 -4.9144 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -3.2673 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 -0.5806 -3.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7368 -0.9925 -3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 0.8214 -3.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4451 1.7444 -3.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 0.7521 -1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 3.0135 0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0758 3.2323 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 2.9932 1.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5371 2.8079 1.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4933 2.8948 3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 1.5742 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2873 1.1160 1.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1143 2.1088 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 0.0070 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 0.3062 3.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -1.2266 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -2.0737 3.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -1.7071 4.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -3.3059 2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -3.1175 1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1058 -4.4146 0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1634 -5.0843 -0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6334 -6.4042 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3524 -5.2811 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 -6.5686 0.9171 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5003 -7.1779 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -4.1735 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 -2.8893 0.8701 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6588 -1.8416 1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2291 -0.7637 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 0.3121 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7320 -1.9645 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 -2.2419 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9182 0.3558 -2.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7560 1.5801 -2.1914 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8611 2.8014 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4921 1.7708 -3.4524 N 0 0 1 0 0 0 0 0 0 0 0 0
-12.6091 6.2628 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2926 5.0990 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3211 4.7059 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2120 3.2560 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7445 1.1706 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4404 0.1472 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5303 0.4700 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0507 1.9131 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6969 1.7889 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2875 -1.4024 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 -1.6377 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -0.0475 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5184 -0.7135 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 1.7774 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8984 3.8939 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5695 4.0882 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2777 3.6977 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 2.4499 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6137 0.1133 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 0.4105 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 2.8682 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 0.8635 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.0052 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9010 -1.5938 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 -0.6327 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -2.4136 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1851 -3.6617 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2472 -4.4579 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2695 -2.9873 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -3.2895 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -0.7323 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2534 -2.8919 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2378 -1.5140 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4237 -1.5212 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8134 0.1049 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0727 0.2509 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7963 0.0612 2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0013 1.9513 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9145 4.1955 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2547 4.1869 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7343 3.1824 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8054 2.3516 2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7228 2.9326 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0970 2.3852 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7308 1.2571 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9135 -3.3155 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1915 -5.5574 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7885 -5.4116 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3902 -5.0260 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 -0.6676 -4.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3096 -0.2399 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4115 1.1991 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0845 2.3613 -4.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9980 2.4861 -3.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 1.2215 -4.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 3.7704 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 4.0904 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4776 3.5708 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6655 2.3881 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 2.2298 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 3.9764 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 3.7308 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 3.9208 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 2.9576 3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2576 2.2281 3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 0.7946 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1849 1.9401 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 1.7723 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 3.0965 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 0.0356 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 -5.1568 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2581 -4.1342 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3976 -4.4360 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 -7.2123 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5692 -6.3404 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 -6.7545 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8708 -6.4847 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 -7.2969 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3706 -7.6413 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6656 -4.1596 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 -2.7434 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 -2.0120 2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3998 -0.0507 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8430 1.2669 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7084 0.4602 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3563 -0.3156 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9317 0.6948 -2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3896 3.7386 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3576 2.8038 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0284 2.7466 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8894 2.1141 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0630 0.9499 -3.6808 H 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
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 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 2 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
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
37 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
31 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
25 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
48 50 1 0 0 0 0
21 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 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
70 71 1 0 0 0 0
69 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
65 77 1 0 0 0 0
77 78 2 0 0 0 0
10 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 6 0 0 0
80 6 1 0 0 0 0
75 12 1 0 0 0 0
57 17 1 0 0 0 0
77 61 1 0 0 0 0
56 20 1 0 0 0 0
73 65 1 0 0 0 0
50 23 1 0 0 0 0
45 27 1 0 0 0 0
42 33 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
5 86 1 0 0 0 0
6 87 1 6 0 0 0
7 88 1 1 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
8 91 1 0 0 0 0
10 92 1 6 0 0 0
12 93 1 6 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 0 0 0 0
16 97 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
17100 1 6 0 0 0
18101 1 0 0 0 0
19102 1 0 0 0 0
20103 1 6 0 0 0
21104 1 1 0 0 0
23105 1 1 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 6 0 0 0
27109 1 6 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
29112 1 1 0 0 0
30113 1 0 0 0 0
31114 1 1 0 0 0
33115 1 1 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
35118 1 6 0 0 0
36119 1 0 0 0 0
37120 1 1 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
39123 1 0 0 0 0
40124 1 1 0 0 0
41125 1 0 0 0 0
41126 1 0 0 0 0
41127 1 0 0 0 0
43128 1 6 0 0 0
44129 1 0 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
46132 1 6 0 0 0
47133 1 0 0 0 0
48134 1 1 0 0 0
49135 1 0 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
51138 1 6 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
54144 1 6 0 0 0
55145 1 0 0 0 0
55146 1 0 0 0 0
55147 1 0 0 0 0
56148 1 1 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
58151 1 0 0 0 0
60152 1 0 0 0 0
66153 1 0 0 0 0
66154 1 0 0 0 0
67155 1 6 0 0 0
68156 1 0 0 0 0
68157 1 0 0 0 0
68158 1 0 0 0 0
70159 1 0 0 0 0
70160 1 0 0 0 0
71161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 6 0 0 0
74164 1 0 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
76167 1 0 0 0 0
79168 1 0 0 0 0
79169 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
81172 1 0 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010022
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C(=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])[H])[C@@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])C6([H])[H])[C@@]([H])(O[H])C5([H])[H])C4([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14-,28-19-,55-48-/t29-,30+,31+,32+,33+,34+,35-,37+,38-,39-,40-,41-,42-,43-,44+,45-,46-,47+,49+,50+,51-,52-,53+,54+,59+,60+,61-/m0/s1
> <INCHI_KEY>
BFIFMYVVBKSDFE-OTHQJNQTSA-N
> <FORMULA>
C61H92N2O19
> <MOLECULAR_WEIGHT>
1157.402
> <EXACT_MASS>
1156.62942875
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
125.55939790675694
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl N-[(2S,3S,4R,6S)-4-amino-6-{[(1S,3R,6S,7Z,9S,11Z,16S,17S,18R,20S,21R,22S,23Z)-23-hydroxy-17-{[(2R,4S,5R,6R)-5-hydroxy-4-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]carbamate
> <ALOGPS_LOGP>
2.78
> <JCHEM_LOGP>
3.133370093120913
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.012786754479084
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5103108732112327
> <JCHEM_PKA_STRONGEST_BASIC>
9.479456283876605
> <JCHEM_POLAR_SURFACE_AREA>
291.93999999999994
> <JCHEM_REFRACTIVITY>
298.46240000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2S,3S,4R,6S)-4-amino-6-{[(1S,3R,6S,7Z,9S,11Z,16S,17S,18R,20S,21R,22S,23Z)-23-hydroxy-17-{[(2R,4S,5R,6R)-5-hydroxy-4-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]carbamate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010022 (Lobophorin D)
RDKit 3D
174182 0 0 0 0 0 0 0 0999 V2000
-12.7495 5.1790 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4583 4.6022 0.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2868 3.3784 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2872 2.8250 -0.9636 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0214 2.7762 -0.4811 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7538 1.4847 -1.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4426 0.5319 -0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8732 1.2403 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7356 -0.5828 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6143 -0.3814 -1.1181 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5608 0.1883 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 -0.7004 -0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3147 -0.0468 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2338 1.3064 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 2.0190 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4940 3.5136 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 1.4003 -0.1246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1923 0.7199 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1300 0.9050 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 1.7535 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2364 1.6386 -0.2114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8605 1.4182 -1.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 0.3718 -1.4241 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4031 -0.8109 -2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7369 -1.4783 -2.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4990 -1.6997 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 -3.0018 -1.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3124 -3.3585 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1565 -2.7120 1.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5985 -1.4594 1.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5700 -2.5650 0.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8157 -1.2444 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8894 -0.7014 1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0820 -0.5021 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1389 0.2139 1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2922 -0.5176 2.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5711 1.5920 1.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9305 2.5042 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7025 3.5437 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0728 1.5896 1.4683 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3981 2.0532 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5610 0.3934 1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8508 -3.5035 -0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7735 -4.9144 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0863 -3.2673 -1.4301 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 -0.5806 -3.6557 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7368 -0.9925 -3.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3419 0.8214 -3.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4451 1.7444 -3.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 0.7521 -1.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 3.0135 0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0758 3.2323 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0574 2.9932 1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 2.8079 1.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4933 2.8948 3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 1.5742 1.1619 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2873 1.1160 1.1959 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1143 2.1088 2.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 0.0070 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 0.3062 3.3063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -1.2266 2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1551 -2.0737 3.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -1.7071 4.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -3.3059 2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 -3.1175 1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1058 -4.4146 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1634 -5.0843 -0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6334 -6.4042 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3524 -5.2811 0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0116 -6.5686 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5003 -7.1779 -0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -4.1735 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0010022 (Lobophorin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -12.749 5.179 0.188 0.00 0.00 C+0 HETATM 2 O UNK 0 -11.458 4.602 0.162 0.00 0.00 O+0 HETATM 3 C UNK 0 -11.287 3.378 -0.448 0.00 0.00 C+0 HETATM 4 O UNK 0 -12.287 2.825 -0.964 0.00 0.00 O+0 HETATM 5 N UNK 0 -10.021 2.776 -0.481 0.00 0.00 N+0 HETATM 6 C UNK 0 -9.754 1.485 -1.100 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.443 0.532 -0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.873 1.240 1.236 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.736 -0.583 -0.328 0.00 0.00 O+0 HETATM 10 C UNK 0 -7.614 -0.381 -1.118 0.00 0.00 C+0 HETATM 11 O UNK 0 -6.561 0.188 -0.407 0.00 0.00 O+0 HETATM 12 C UNK 0 -5.476 -0.700 -0.237 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.315 -0.047 -1.016 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.234 1.306 -0.594 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.173 2.019 -0.300 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.494 3.514 -0.179 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.877 1.400 -0.125 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.192 0.720 -1.244 0.00 0.00 C+0 HETATM 19 C UNK 0 0.130 0.905 -1.289 0.00 0.00 C+0 HETATM 20 C UNK 0 0.729 1.754 -0.247 0.00 0.00 C+0 HETATM 21 C UNK 0 2.236 1.639 -0.211 0.00 0.00 C+0 HETATM 22 O UNK 0 2.861 1.418 -1.387 0.00 0.00 O+0 HETATM 23 C UNK 0 3.756 0.372 -1.424 0.00 0.00 C+0 HETATM 24 C UNK 0 3.403 -0.811 -2.234 0.00 0.00 C+0 HETATM 25 C UNK 0 4.737 -1.478 -2.641 0.00 0.00 C+0 HETATM 26 O UNK 0 5.499 -1.700 -1.531 0.00 0.00 O+0 HETATM 27 C UNK 0 5.738 -3.002 -1.183 0.00 0.00 C+0 HETATM 28 C UNK 0 5.312 -3.358 0.196 0.00 0.00 C+0 HETATM 29 C UNK 0 6.157 -2.712 1.275 0.00 0.00 C+0 HETATM 30 O UNK 0 5.598 -1.459 1.567 0.00 0.00 O+0 HETATM 31 C UNK 0 7.570 -2.565 0.835 0.00 0.00 C+0 HETATM 32 O UNK 0 7.816 -1.244 0.472 0.00 0.00 O+0 HETATM 33 C UNK 0 8.889 -0.701 1.173 0.00 0.00 C+0 HETATM 34 C UNK 0 10.082 -0.502 0.240 0.00 0.00 C+0 HETATM 35 C UNK 0 11.139 0.214 1.052 0.00 0.00 C+0 HETATM 36 O UNK 0 11.292 -0.518 2.250 0.00 0.00 O+0 HETATM 37 C UNK 0 10.571 1.592 1.351 0.00 0.00 C+0 HETATM 38 O UNK 0 10.931 2.504 0.362 0.00 0.00 O+0 HETATM 39 C UNK 0 11.703 3.544 0.818 0.00 0.00 C+0 HETATM 40 C UNK 0 9.073 1.590 1.468 0.00 0.00 C+0 HETATM 41 C UNK 0 8.398 2.053 0.195 0.00 0.00 C+0 HETATM 42 O UNK 0 8.561 0.393 1.906 0.00 0.00 O+0 HETATM 43 C UNK 0 7.851 -3.503 -0.328 0.00 0.00 C+0 HETATM 44 C UNK 0 7.774 -4.914 0.143 0.00 0.00 C+0 HETATM 45 O UNK 0 7.086 -3.267 -1.430 0.00 0.00 O+0 HETATM 46 C UNK 0 5.431 -0.581 -3.656 0.00 0.00 C+0 HETATM 47 O UNK 0 6.737 -0.993 -3.849 0.00 0.00 O+0 HETATM 48 C UNK 0 5.342 0.821 -3.037 0.00 0.00 C+0 HETATM 49 C UNK 0 4.445 1.744 -3.781 0.00 0.00 C+0 HETATM 50 O UNK 0 5.055 0.752 -1.679 0.00 0.00 O+0 HETATM 51 C UNK 0 2.621 3.014 0.397 0.00 0.00 C+0 HETATM 52 C UNK 0 4.076 3.232 0.436 0.00 0.00 C+0 HETATM 53 C UNK 0 2.057 2.993 1.724 0.00 0.00 C+0 HETATM 54 C UNK 0 0.537 2.808 1.891 0.00 0.00 C+0 HETATM 55 C UNK 0 0.493 2.895 3.360 0.00 0.00 C+0 HETATM 56 C UNK 0 0.191 1.574 1.162 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.287 1.116 1.196 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.114 2.109 2.087 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.255 0.007 2.051 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.598 0.306 3.306 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.670 -1.227 2.002 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.155 -2.074 3.141 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.237 -1.707 4.370 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.496 -3.306 2.638 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.659 -3.118 1.273 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.106 -4.415 0.665 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.163 -5.084 -0.228 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.633 -6.404 -0.669 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.352 -5.281 0.642 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.012 -6.569 0.917 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.500 -7.178 -0.252 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.819 -4.173 1.199 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.078 -2.889 0.870 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.659 -1.842 1.718 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.229 -0.764 1.207 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.580 0.312 2.186 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.732 -1.964 0.856 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.457 -2.242 -0.359 0.00 0.00 O+0 HETATM 79 C UNK 0 -7.918 0.356 -2.385 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.756 1.580 -2.191 0.00 0.00 C+0 HETATM 81 C UNK 0 -7.861 2.801 -2.078 0.00 0.00 C+0 HETATM 82 N UNK 0 -9.492 1.771 -3.452 0.00 0.00 N+0 HETATM 83 H UNK 0 -12.609 6.263 0.440 0.00 0.00 H+0 HETATM 84 H UNK 0 -13.293 5.099 -0.760 0.00 0.00 H+0 HETATM 85 H UNK 0 -13.321 4.706 1.030 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.212 3.256 -0.047 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.745 1.171 -1.549 0.00 0.00 H+0 HETATM 88 H UNK 0 -10.440 0.147 0.389 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.530 0.470 1.974 0.00 0.00 H+0 HETATM 90 H UNK 0 -8.051 1.913 1.010 0.00 0.00 H+0 HETATM 91 H UNK 0 -9.697 1.789 1.729 0.00 0.00 H+0 HETATM 92 H UNK 0 -7.287 -1.402 -1.398 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.779 -1.638 -0.719 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.759 -0.048 -2.076 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.518 -0.714 -1.079 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.263 1.777 -0.532 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.898 3.894 -1.162 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.570 4.088 -0.065 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.278 3.698 0.555 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.331 2.450 -0.255 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.614 0.113 -2.019 0.00 0.00 H+0 HETATM 102 H UNK 0 0.707 0.411 -2.094 0.00 0.00 H+0 HETATM 103 H UNK 0 0.582 2.868 -0.547 0.00 0.00 H+0 HETATM 104 H UNK 0 2.470 0.864 0.579 0.00 0.00 H+0 HETATM 105 H UNK 0 3.755 -0.005 -0.342 0.00 0.00 H+0 HETATM 106 H UNK 0 2.901 -1.594 -1.618 0.00 0.00 H+0 HETATM 107 H UNK 0 2.882 -0.633 -3.188 0.00 0.00 H+0 HETATM 108 H UNK 0 4.463 -2.414 -3.132 0.00 0.00 H+0 HETATM 109 H UNK 0 5.185 -3.662 -1.904 0.00 0.00 H+0 HETATM 110 H UNK 0 5.247 -4.458 0.296 0.00 0.00 H+0 HETATM 111 H UNK 0 4.269 -2.987 0.324 0.00 0.00 H+0 HETATM 112 H UNK 0 6.072 -3.289 2.240 0.00 0.00 H+0 HETATM 113 H UNK 0 6.112 -0.732 1.178 0.00 0.00 H+0 HETATM 114 H UNK 0 8.253 -2.892 1.642 0.00 0.00 H+0 HETATM 115 H UNK 0 9.238 -1.514 1.877 0.00 0.00 H+0 HETATM 116 H UNK 0 10.424 -1.521 -0.038 0.00 0.00 H+0 HETATM 117 H UNK 0 9.813 0.105 -0.634 0.00 0.00 H+0 HETATM 118 H UNK 0 12.073 0.251 0.468 0.00 0.00 H+0 HETATM 119 H UNK 0 11.796 0.061 2.881 0.00 0.00 H+0 HETATM 120 H UNK 0 11.001 1.951 2.305 0.00 0.00 H+0 HETATM 121 H UNK 0 11.915 4.196 -0.081 0.00 0.00 H+0 HETATM 122 H UNK 0 11.255 4.187 1.576 0.00 0.00 H+0 HETATM 123 H UNK 0 12.734 3.182 1.109 0.00 0.00 H+0 HETATM 124 H UNK 0 8.805 2.352 2.258 0.00 0.00 H+0 HETATM 125 H UNK 0 7.723 2.933 0.391 0.00 0.00 H+0 HETATM 126 H UNK 0 9.097 2.385 -0.583 0.00 0.00 H+0 HETATM 127 H UNK 0 7.731 1.257 -0.203 0.00 0.00 H+0 HETATM 128 H UNK 0 8.914 -3.316 -0.614 0.00 0.00 H+0 HETATM 129 H UNK 0 7.191 -5.557 -0.557 0.00 0.00 H+0 HETATM 130 H UNK 0 8.789 -5.412 0.175 0.00 0.00 H+0 HETATM 131 H UNK 0 7.390 -5.026 1.180 0.00 0.00 H+0 HETATM 132 H UNK 0 4.892 -0.668 -4.596 0.00 0.00 H+0 HETATM 133 H UNK 0 7.310 -0.240 -4.202 0.00 0.00 H+0 HETATM 134 H UNK 0 6.412 1.199 -3.098 0.00 0.00 H+0 HETATM 135 H UNK 0 5.085 2.361 -4.484 0.00 0.00 H+0 HETATM 136 H UNK 0 3.998 2.486 -3.108 0.00 0.00 H+0 HETATM 137 H UNK 0 3.719 1.222 -4.442 0.00 0.00 H+0 HETATM 138 H UNK 0 2.152 3.770 -0.248 0.00 0.00 H+0 HETATM 139 H UNK 0 4.268 4.090 1.126 0.00 0.00 H+0 HETATM 140 H UNK 0 4.478 3.571 -0.546 0.00 0.00 H+0 HETATM 141 H UNK 0 4.665 2.388 0.869 0.00 0.00 H+0 HETATM 142 H UNK 0 2.607 2.230 2.351 0.00 0.00 H+0 HETATM 143 H UNK 0 2.306 3.976 2.228 0.00 0.00 H+0 HETATM 144 H UNK 0 0.102 3.731 1.449 0.00 0.00 H+0 HETATM 145 H UNK 0 0.957 3.921 3.602 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.404 2.958 3.926 0.00 0.00 H+0 HETATM 147 H UNK 0 1.258 2.228 3.870 0.00 0.00 H+0 HETATM 148 H UNK 0 0.885 0.795 1.579 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.185 1.940 1.747 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.222 1.772 3.129 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.762 3.096 1.970 0.00 0.00 H+0 HETATM 152 H UNK 0 0.348 0.036 3.423 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.817 -5.157 1.402 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.258 -4.134 -0.013 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.398 -4.436 -1.099 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.777 -7.212 0.070 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.569 -6.340 -1.034 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.205 -6.755 -1.579 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.871 -6.485 1.598 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.317 -7.297 1.427 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.371 -7.641 -0.081 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.666 -4.160 1.846 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.165 -2.743 -0.213 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.590 -2.012 2.804 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.400 -0.051 2.874 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.843 1.267 1.724 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.708 0.460 2.874 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.356 -0.316 -3.153 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.932 0.695 -2.816 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.390 3.739 -2.285 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.358 2.804 -1.092 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.028 2.747 -2.827 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.889 2.114 -4.207 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.063 0.950 -3.681 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 86 CONECT 6 5 7 80 87 CONECT 7 6 8 9 88 CONECT 8 7 89 90 91 CONECT 9 7 10 CONECT 10 9 11 79 92 CONECT 11 10 12 CONECT 12 11 13 75 93 CONECT 13 12 14 94 95 CONECT 14 13 15 96 CONECT 15 14 16 17 CONECT 16 15 97 98 99 CONECT 17 15 18 57 100 CONECT 18 17 19 101 CONECT 19 18 20 102 CONECT 20 19 21 56 103 CONECT 21 20 22 51 104 CONECT 22 21 23 CONECT 23 22 24 50 105 CONECT 24 23 25 106 107 CONECT 25 24 26 46 108 CONECT 26 25 27 CONECT 27 26 28 45 109 CONECT 28 27 29 110 111 CONECT 29 28 30 31 112 CONECT 30 29 113 CONECT 31 29 32 43 114 CONECT 32 31 33 CONECT 33 32 34 42 115 CONECT 34 33 35 116 117 CONECT 35 34 36 37 118 CONECT 36 35 119 CONECT 37 35 38 40 120 CONECT 38 37 39 CONECT 39 38 121 122 123 CONECT 40 37 41 42 124 CONECT 41 40 125 126 127 CONECT 42 40 33 CONECT 43 31 44 45 128 CONECT 44 43 129 130 131 CONECT 45 43 27 CONECT 46 25 47 48 132 CONECT 47 46 133 CONECT 48 46 49 50 134 CONECT 49 48 135 136 137 CONECT 50 48 23 CONECT 51 21 52 53 138 CONECT 52 51 139 140 141 CONECT 53 51 54 142 143 CONECT 54 53 55 56 144 CONECT 55 54 145 146 147 CONECT 56 54 57 20 148 CONECT 57 56 58 59 17 CONECT 58 57 149 150 151 CONECT 59 57 60 61 CONECT 60 59 152 CONECT 61 59 62 77 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 66 77 73 CONECT 66 65 67 153 154 CONECT 67 66 68 69 155 CONECT 68 67 156 157 158 CONECT 69 67 70 72 CONECT 70 69 71 159 160 CONECT 71 70 161 CONECT 72 69 73 162 CONECT 73 72 74 65 163 CONECT 74 73 75 164 CONECT 75 74 76 12 CONECT 76 75 165 166 167 CONECT 77 65 78 61 CONECT 78 77 CONECT 79 10 80 168 169 CONECT 80 79 81 82 6 CONECT 81 80 170 171 172 CONECT 82 80 173 174 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 5 CONECT 87 6 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 8 CONECT 92 10 CONECT 93 12 CONECT 94 13 CONECT 95 13 CONECT 96 14 CONECT 97 16 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 18 CONECT 102 19 CONECT 103 20 CONECT 104 21 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 25 CONECT 109 27 CONECT 110 28 CONECT 111 28 CONECT 112 29 CONECT 113 30 CONECT 114 31 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 37 CONECT 121 39 CONECT 122 39 CONECT 123 39 CONECT 124 40 CONECT 125 41 CONECT 126 41 CONECT 127 41 CONECT 128 43 CONECT 129 44 CONECT 130 44 CONECT 131 44 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 49 CONECT 137 49 CONECT 138 51 CONECT 139 52 CONECT 140 52 CONECT 141 52 CONECT 142 53 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 55 CONECT 147 55 CONECT 148 56 CONECT 149 58 CONECT 150 58 CONECT 151 58 CONECT 152 60 CONECT 153 66 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 68 CONECT 158 68 CONECT 159 70 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 76 CONECT 166 76 CONECT 167 76 CONECT 168 79 CONECT 169 79 CONECT 170 81 CONECT 171 81 CONECT 172 81 CONECT 173 82 CONECT 174 82 MASTER 0 0 0 0 0 0 0 0 174 0 364 0 END SMILES for NP0010022 (Lobophorin D)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C(=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])[H])[C@@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])C6([H])[H])[C@@]([H])(O[H])C5([H])[H])C4([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H] INCHI for NP0010022 (Lobophorin D)InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14-,28-19-,55-48-/t29-,30+,31+,32+,33+,34+,35-,37+,38-,39-,40-,41-,42-,43-,44+,45-,46-,47+,49+,50+,51-,52-,53+,54+,59+,60+,61-/m0/s1 3D Structure for NP0010022 (Lobophorin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H92N2O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1157.4020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1156.62943 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl N-[(2S,3S,4R,6S)-4-amino-6-{[(1S,3R,6S,7Z,9S,11Z,16S,17S,18R,20S,21R,22S,23Z)-23-hydroxy-17-{[(2R,4S,5R,6R)-5-hydroxy-4-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl N-[(2S,3S,4R,6S)-4-amino-6-{[(1S,3R,6S,7Z,9S,11Z,16S,17S,18R,20S,21R,22S,23Z)-23-hydroxy-17-{[(2R,4S,5R,6R)-5-hydroxy-4-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]carbamate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1C(O)CC(OC2C(O)CC(OC3CC(O[C@H]4[C@H](C)C[C@H](C)[C@@H]5[C@@H]4C=C[C@H]4\C(C)=C/C[C@H](OC6CC(C)(N)C(NC(=O)OC)C(C)O6)\C(C)=C/[C@@H]6C=C(CO)[C@H](C)C[C@]66OC(=O)\C(C6=O)=C(O)\[C@@]54C)OC(C)C3O)OC2C)OC1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14-,28-19-,55-48-/t29-,30+,31+,32?,33?,34?,35?,37+,38-,39-,40?,41?,42-,43?,44?,45?,46?,47?,49+,50?,51-,52?,53?,54?,59?,60+,61-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BFIFMYVVBKSDFE-OTHQJNQTSA-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 sesterterpenoids. These are terpenes composed of five consecutive isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Sesterterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sesterterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006036 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445107 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584775 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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