Showing NP-Card for nigelloside C (NP0032796)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:30:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | nigelloside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | nigelloside C is found in Nigella damascena. nigelloside C was first documented in 2007 (Yoshimitsu, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032796 (nigelloside C)
Mrv1652306202101303D
161169 0 0 0 0 999 V2000
-7.8810 -3.3806 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 -2.8313 4.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4894 -3.2187 3.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -4.4684 4.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7692 -4.8120 3.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -4.8971 2.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9251 -3.8603 1.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3804 -2.5439 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -1.4895 1.3285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9474 -1.0185 -0.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5397 0.4103 -0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2691 0.9244 0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1843 2.4326 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 0.8176 1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1383 0.9004 2.6267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8712 -0.1426 2.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2856 0.0328 0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1015 1.3609 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 0.0982 -0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3888 0.4006 -1.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6037 -0.3463 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 -1.0724 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -1.7195 -2.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3471 -3.1682 -2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5284 -3.8934 -3.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8328 -3.2836 -4.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -5.3729 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -3.8219 -2.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1194 -2.3976 -1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9557 -1.5961 -1.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 -0.1529 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 0.2061 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 0.6880 -1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 2.0850 -1.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0387 2.7835 -2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 4.2012 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7621 4.7841 -2.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5993 6.1918 -2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 6.6709 -1.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7106 5.9822 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 6.4759 1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7904 5.5895 1.9315 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5886 5.7275 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 7.9512 1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2939 8.4720 2.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 8.7618 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8035 10.1276 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 8.1760 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3162 8.8964 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 4.7793 -2.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 6.1767 -2.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 4.0536 -2.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6927 4.5071 -3.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 2.5305 -2.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6677 1.9820 -1.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -2.0841 0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5625 -1.2590 0.9284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2098 -1.2117 0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5127 -2.5865 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -0.3354 2.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9217 0.2705 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -0.9024 3.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1132 -1.7681 4.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -4.0296 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -5.3118 -0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3168 -6.4276 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7777 -7.7054 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -6.3033 1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3291 -7.2966 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -4.4164 5.6572 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1240 -5.6927 6.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 -3.3075 6.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7573 -3.5948 7.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9623 -3.2248 5.6474 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7853 -2.2683 6.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7220 -3.0767 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8943 -4.4754 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8615 -3.0193 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8042 -1.7381 4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -5.2604 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 -4.7401 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -3.9812 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 -1.8912 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 -1.6955 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 -1.1212 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.4851 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 1.0778 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 2.9435 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 2.9586 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 2.5956 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 1.7457 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 1.9044 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 0.8224 3.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 -0.0847 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -1.1265 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 1.4465 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 2.2492 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 1.4510 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -0.9309 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 0.1450 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 1.4660 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 -0.2446 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -1.1748 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -3.7660 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -3.1612 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 -2.2300 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 -3.8180 -5.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 -3.3483 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9244 -5.8674 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 -5.9259 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -5.4672 -4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 -4.2770 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 -4.4188 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 -2.4408 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5008 -1.8595 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 2.2896 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 4.3979 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 4.2687 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 4.5531 -3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 6.5361 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 6.3675 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 5.8175 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 4.5373 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 6.5581 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 8.0740 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 9.4441 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 8.7916 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 10.5381 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 8.3370 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 8.3194 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 4.6577 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3565 6.4005 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 4.3489 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4229 3.8857 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 2.2174 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 1.3326 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -3.1448 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -2.0078 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -0.2561 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 -1.6612 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 -2.7255 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -3.4268 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 -2.7369 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2571 0.8194 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 -0.4967 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 0.9785 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 -0.0887 4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.4699 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -2.2276 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -5.4304 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -5.3503 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -6.3655 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 -8.3507 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -6.5456 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -7.1931 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 -4.2731 5.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 -5.5000 7.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -2.3348 6.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 -3.3046 8.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -4.1897 5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6741 -2.4579 7.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
56 30 1 0 0 0 0
23 30 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
6 5 1 0 0 0 0
65 64 1 0 0 0 0
7 8 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
60 61 1 1 0 0 0
12 13 1 1 0 0 0
17 18 1 1 0 0 0
72 73 1 0 0 0 0
25 26 1 6 0 0 0
30 31 1 1 0 0 0
10 11 1 0 0 0 0
60 62 1 0 0 0 0
9 60 1 0 0 0 0
58 59 1 6 0 0 0
60 14 1 0 0 0 0
25 27 1 0 0 0 0
12 11 1 0 0 0 0
31 33 1 0 0 0 0
12 14 1 0 0 0 0
31 32 2 0 0 0 0
74 72 1 0 0 0 0
72 70 1 0 0 0 0
70 4 1 0 0 0 0
4 3 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
3 2 1 0 0 0 0
39 48 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
41 40 1 0 0 0 0
2 74 1 0 0 0 0
42 43 1 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
19 20 1 0 0 0 0
17 58 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
22 58 1 0 0 0 0
6 68 1 0 0 0 0
68 66 1 0 0 0 0
66 65 1 0 0 0 0
34 54 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
50 36 1 0 0 0 0
35 34 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
36 35 1 0 0 0 0
64 7 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 0 0 0 0
22 23 1 0 0 0 0
62 63 1 0 0 0 0
74 75 1 0 0 0 0
2 1 1 0 0 0 0
70 71 1 0 0 0 0
41 42 1 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
71157 1 0 0 0 0
75161 1 0 0 0 0
74160 1 6 0 0 0
4 80 1 1 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 1 0 0 0
70156 1 6 0 0 0
72158 1 1 0 0 0
73159 1 0 0 0 0
7 82 1 1 0 0 0
66152 1 6 0 0 0
67153 1 0 0 0 0
68154 1 1 0 0 0
69155 1 0 0 0 0
6 81 1 1 0 0 0
65150 1 0 0 0 0
65151 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
9 83 1 6 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
14 91 1 1 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
19 99 1 6 0 0 0
21102 1 0 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
23103 1 6 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
39120 1 1 0 0 0
44125 1 6 0 0 0
45126 1 0 0 0 0
46127 1 1 0 0 0
47128 1 0 0 0 0
48129 1 6 0 0 0
49130 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
41121 1 1 0 0 0
43124 1 0 0 0 0
34116 1 1 0 0 0
50131 1 6 0 0 0
51132 1 0 0 0 0
52133 1 1 0 0 0
53134 1 0 0 0 0
54135 1 6 0 0 0
55136 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
36117 1 1 0 0 0
63149 1 0 0 0 0
M END
3D MOL for NP0032796 (nigelloside C)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-7.8810 -3.3806 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 -2.8313 4.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4894 -3.2187 3.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -4.4684 4.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7692 -4.8120 3.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -4.8971 2.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9251 -3.8603 1.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3804 -2.5439 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -1.4895 1.3285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9474 -1.0185 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 0.4103 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 0.9244 0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1843 2.4326 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 0.8176 1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1383 0.9004 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 -0.1426 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 0.0328 0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1015 1.3609 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 0.0982 -0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3888 0.4006 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -0.3463 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 -1.0724 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -1.7195 -2.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3471 -3.1682 -2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 -3.8934 -3.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8328 -3.2836 -4.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -5.3729 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -3.8219 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 -2.3976 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 -1.5961 -1.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 -0.1529 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 0.2061 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 0.6880 -1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 2.0850 -1.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0387 2.7835 -2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 4.2012 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7621 4.7841 -2.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 6.1918 -2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 6.6709 -1.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7106 5.9822 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 6.4759 1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7904 5.5895 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 5.7275 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 7.9512 1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2939 8.4720 2.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 8.7618 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8035 10.1276 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 8.1760 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3162 8.8964 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 4.7793 -2.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 6.1767 -2.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 4.0536 -2.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6927 4.5071 -3.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 2.5305 -2.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2675 -5.4672 -4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2069 2.2896 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 4.3979 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 4.2687 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 4.5531 -3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 6.5361 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 6.3675 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 5.8175 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 4.5373 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 6.5581 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 8.0740 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 9.4441 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 8.7916 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 10.5381 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 8.3370 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 8.3194 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 4.6577 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3565 6.4005 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 4.3489 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4229 3.8857 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 2.2174 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 1.3326 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -3.1448 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4766 -4.1897 5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6741 -2.4579 7.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
58 57 1 0
57 56 1 0
56 30 1 0
23 30 1 0
66 67 1 0
68 69 1 0
6 5 1 0
65 64 1 0
7 8 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
9 8 1 0
10 9 1 0
60 61 1 1
12 13 1 1
17 18 1 1
72 73 1 0
25 26 1 6
30 31 1 1
10 11 1 0
60 62 1 0
9 60 1 0
58 59 1 6
60 14 1 0
25 27 1 0
12 11 1 0
31 33 1 0
12 14 1 0
31 32 2 0
74 72 1 0
72 70 1 0
70 4 1 0
4 3 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
3 2 1 0
39 48 1 0
48 46 1 0
46 44 1 0
44 41 1 0
40 39 1 0
44 45 1 0
46 47 1 0
48 49 1 0
41 40 1 0
2 74 1 0
42 43 1 0
4 5 1 0
7 6 1 0
19 20 1 0
17 58 1 0
22 21 2 0
21 20 1 0
22 58 1 0
6 68 1 0
68 66 1 0
66 65 1 0
34 54 1 0
54 52 1 0
52 50 1 0
50 36 1 0
35 34 1 0
50 51 1 0
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36 35 1 0
64 7 1 0
37 38 1 0
39 38 1 0
22 23 1 0
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74 75 1 0
2 1 1 0
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34 33 1 0
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4 80 1 1
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2 79 1 1
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72158 1 1
73159 1 0
7 82 1 1
66152 1 6
67153 1 0
68154 1 1
69155 1 0
6 81 1 1
65150 1 0
65151 1 0
10 84 1 0
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11 86 1 0
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14 91 1 1
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
19 99 1 6
21102 1 0
20100 1 0
20101 1 0
57139 1 0
57140 1 0
56137 1 0
56138 1 0
23103 1 6
29114 1 0
29115 1 0
28112 1 0
28113 1 0
24104 1 0
24105 1 0
61144 1 0
61145 1 0
61146 1 0
13 88 1 0
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18 96 1 0
18 97 1 0
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26106 1 0
26107 1 0
26108 1 0
62147 1 0
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59141 1 0
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27109 1 0
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39120 1 1
44125 1 6
45126 1 0
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49130 1 0
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42123 1 0
41121 1 1
43124 1 0
34116 1 1
50131 1 6
51132 1 0
52133 1 1
53134 1 0
54135 1 6
55136 1 0
37118 1 0
37119 1 0
36117 1 1
63149 1 0
M END
3D SDF for NP0032796 (nigelloside C)
Mrv1652306202101303D
161169 0 0 0 0 999 V2000
-7.8810 -3.3806 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 -2.8313 4.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4894 -3.2187 3.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -4.4684 4.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7692 -4.8120 3.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -4.8971 2.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9251 -3.8603 1.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3804 -2.5439 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -1.4895 1.3285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9474 -1.0185 -0.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5397 0.4103 -0.4154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2691 0.9244 0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1843 2.4326 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 0.8176 1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1383 0.9004 2.6267 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8712 -0.1426 2.1652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2856 0.0328 0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1015 1.3609 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 0.0982 -0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3888 0.4006 -1.6698 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6037 -0.3463 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 -1.0724 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -1.7195 -2.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3471 -3.1682 -2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5284 -3.8934 -3.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8328 -3.2836 -4.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -5.3729 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -3.8219 -2.2324 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1194 -2.3976 -1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9557 -1.5961 -1.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 -0.1529 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 0.2061 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 0.6880 -1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 2.0850 -1.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0387 2.7835 -2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 4.2012 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7621 4.7841 -2.5950 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5993 6.1918 -2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 6.6709 -1.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7106 5.9822 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 6.4759 1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7904 5.5895 1.9315 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5886 5.7275 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 7.9512 1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2939 8.4720 2.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 8.7618 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8035 10.1276 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 8.1760 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3162 8.8964 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 4.7793 -2.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 6.1767 -2.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 4.0536 -2.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6927 4.5071 -3.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 2.5305 -2.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6677 1.9820 -1.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -2.0841 0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5625 -1.2590 0.9284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2098 -1.2117 0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5127 -2.5865 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -0.3354 2.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9217 0.2705 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -0.9024 3.7798 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1132 -1.7681 4.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -4.0296 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -5.3118 -0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3168 -6.4276 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7777 -7.7054 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -6.3033 1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3291 -7.2966 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -4.4164 5.6572 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1240 -5.6927 6.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 -3.3075 6.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7573 -3.5948 7.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9623 -3.2248 5.6474 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7853 -2.2683 6.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7220 -3.0767 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8943 -4.4754 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8615 -3.0193 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8042 -1.7381 4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9086 -3.9812 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0342 -1.1212 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.4851 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 1.0778 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 2.9435 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 2.9586 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 2.5956 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 1.7457 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 1.9044 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 0.8224 3.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 -0.0847 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -1.1265 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 1.4465 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 2.2492 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 1.4510 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -0.9309 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 0.1450 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 1.4660 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 -0.2446 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -1.1748 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -3.7660 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -3.1612 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 -2.2300 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 -3.8180 -5.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 -3.3483 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9244 -5.8674 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 -5.9259 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -5.4672 -4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 -4.2770 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9665 -2.4408 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5008 -1.8595 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 2.2896 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 4.3979 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 4.2687 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 4.5531 -3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 6.5361 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 6.3675 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 5.8175 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 4.5373 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 6.5581 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 8.0740 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 9.4441 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 8.7916 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 10.5381 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 8.3370 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 8.3194 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 4.6577 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3565 6.4005 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 4.3489 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4229 3.8857 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 2.2174 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 1.3326 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5737 -2.0078 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -0.2561 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 -1.6612 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 -2.7255 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -3.4268 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 -2.7369 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2571 0.8194 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 -0.4967 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 0.9785 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 -0.0887 4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.4699 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -2.2276 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -5.4304 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -5.3503 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -6.3655 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 -8.3507 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -6.5456 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -7.1931 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 -4.2731 5.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 -5.5000 7.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -2.3348 6.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 -3.3046 8.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -4.1897 5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6741 -2.4579 7.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
58 57 1 0 0 0 0
57 56 1 0 0 0 0
56 30 1 0 0 0 0
23 30 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
6 5 1 0 0 0 0
65 64 1 0 0 0 0
7 8 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
60 61 1 1 0 0 0
12 13 1 1 0 0 0
17 18 1 1 0 0 0
72 73 1 0 0 0 0
25 26 1 6 0 0 0
30 31 1 1 0 0 0
10 11 1 0 0 0 0
60 62 1 0 0 0 0
9 60 1 0 0 0 0
58 59 1 6 0 0 0
60 14 1 0 0 0 0
25 27 1 0 0 0 0
12 11 1 0 0 0 0
31 33 1 0 0 0 0
12 14 1 0 0 0 0
31 32 2 0 0 0 0
74 72 1 0 0 0 0
72 70 1 0 0 0 0
70 4 1 0 0 0 0
4 3 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
3 2 1 0 0 0 0
39 48 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
41 40 1 0 0 0 0
2 74 1 0 0 0 0
42 43 1 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
19 20 1 0 0 0 0
17 58 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
22 58 1 0 0 0 0
6 68 1 0 0 0 0
68 66 1 0 0 0 0
66 65 1 0 0 0 0
34 54 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
50 36 1 0 0 0 0
35 34 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
36 35 1 0 0 0 0
64 7 1 0 0 0 0
37 38 1 0 0 0 0
39 38 1 0 0 0 0
22 23 1 0 0 0 0
62 63 1 0 0 0 0
74 75 1 0 0 0 0
2 1 1 0 0 0 0
70 71 1 0 0 0 0
41 42 1 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
71157 1 0 0 0 0
75161 1 0 0 0 0
74160 1 6 0 0 0
4 80 1 1 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
2 79 1 1 0 0 0
70156 1 6 0 0 0
72158 1 1 0 0 0
73159 1 0 0 0 0
7 82 1 1 0 0 0
66152 1 6 0 0 0
67153 1 0 0 0 0
68154 1 1 0 0 0
69155 1 0 0 0 0
6 81 1 1 0 0 0
65150 1 0 0 0 0
65151 1 0 0 0 0
10 84 1 0 0 0 0
10 85 1 0 0 0 0
9 83 1 6 0 0 0
11 86 1 0 0 0 0
11 87 1 0 0 0 0
14 91 1 1 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
16 95 1 0 0 0 0
19 99 1 6 0 0 0
21102 1 0 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
56137 1 0 0 0 0
56138 1 0 0 0 0
23103 1 6 0 0 0
29114 1 0 0 0 0
29115 1 0 0 0 0
28112 1 0 0 0 0
28113 1 0 0 0 0
24104 1 0 0 0 0
24105 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
13 90 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
26108 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
27111 1 0 0 0 0
39120 1 1 0 0 0
44125 1 6 0 0 0
45126 1 0 0 0 0
46127 1 1 0 0 0
47128 1 0 0 0 0
48129 1 6 0 0 0
49130 1 0 0 0 0
42122 1 0 0 0 0
42123 1 0 0 0 0
41121 1 1 0 0 0
43124 1 0 0 0 0
34116 1 1 0 0 0
50131 1 6 0 0 0
51132 1 0 0 0 0
52133 1 1 0 0 0
53134 1 0 0 0 0
54135 1 6 0 0 0
55136 1 0 0 0 0
37118 1 0 0 0 0
37119 1 0 0 0 0
36117 1 1 0 0 0
63149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032796
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
> <INCHI_KEY>
GFPLPBCJRRNZHM-BJBWZJLPSA-N
> <FORMULA>
C53H86O22
> <MOLECULAR_WEIGHT>
1075.249
> <EXACT_MASS>
1074.561074409
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
112.91098151574786
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.61
> <JCHEM_LOGP>
-0.5892678450000011
> <ALOGPS_LOGS>
-3.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.185047614267752
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.747827176191878
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648688400147722
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003
> <JCHEM_REFRACTIVITY>
257.56410000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032796 (nigelloside C)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-7.8810 -3.3806 3.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 -2.8313 4.1710 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4894 -3.2187 3.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -4.4684 4.1309 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7692 -4.8120 3.5055 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8632 -4.8971 2.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9251 -3.8603 1.4097 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3804 -2.5439 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 -1.4895 1.3285 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9474 -1.0185 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5397 0.4103 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 0.9244 0.3199 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1843 2.4326 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4918 0.8176 1.8890 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1383 0.9004 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 -0.1426 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 0.0328 0.6864 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1015 1.3609 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 0.0982 -0.2062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3888 0.4006 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6037 -0.3463 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 -1.0724 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -1.7195 -2.0344 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3471 -3.1682 -2.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 -3.8934 -3.1531 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8328 -3.2836 -4.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -5.3729 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 -3.8219 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 -2.3976 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 -1.5961 -1.1846 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 -0.1529 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3679 0.2061 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 0.6880 -1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1620 2.0850 -1.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0387 2.7835 -2.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1007 4.2012 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7621 4.7841 -2.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5993 6.1918 -2.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 6.6709 -1.1108 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7106 5.9822 -0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7048 6.4759 1.0702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7904 5.5895 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 5.7275 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2844 7.9512 1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2939 8.4720 2.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 8.7618 0.2218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8035 10.1276 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 8.1760 -1.1843 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3162 8.8964 -1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 4.7793 -2.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4876 6.1767 -2.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 4.0536 -2.3941 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6927 4.5071 -3.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4577 2.5305 -2.4817 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6677 1.9820 -1.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -2.0841 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -1.2590 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2098 -1.2117 0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5127 -2.5865 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -0.3354 2.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9217 0.2705 2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -0.9024 3.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 -1.7681 4.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9171 -4.0296 -0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4346 -5.3118 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 -6.4276 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7777 -7.7054 -0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -6.3033 1.6680 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3291 -7.2966 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -4.4164 5.6572 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1240 -5.6927 6.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5921 -3.3075 6.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7573 -3.5948 7.7226 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9623 -3.2248 5.6474 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7853 -2.2683 6.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7220 -3.0767 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8943 -4.4754 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8615 -3.0193 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8042 -1.7381 4.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -5.2604 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8977 -4.7401 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 -3.9812 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4911 -1.8912 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5225 -1.6955 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 -1.1212 -0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 0.4851 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 1.0778 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 2.9435 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 2.9586 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 2.5956 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9984 1.7457 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 1.9044 2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2693 0.8224 3.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 -0.0847 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 -1.1265 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 1.4465 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4792 2.2492 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 1.4510 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -0.9309 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 0.1450 -2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5987 1.4660 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8076 -0.2446 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8426 -1.1748 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -3.7660 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4839 -3.1612 -3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 -2.2300 -4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6545 -3.8180 -5.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9579 -3.3483 -5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9244 -5.8674 -2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9698 -5.9259 -3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -5.4672 -4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 -4.2770 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 -4.4188 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9665 -2.4408 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5008 -1.8595 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 2.2896 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 4.3979 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9276 4.2687 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6427 4.5531 -3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6586 6.5361 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 6.3675 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 5.8175 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0509 4.5373 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 6.5581 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2666 8.0740 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 9.4441 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2435 8.7916 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 10.5381 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3682 8.3370 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5353 8.3194 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 4.6577 -3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3565 6.4005 -2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 4.3489 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4229 3.8857 -2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4345 2.2174 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4354 1.3326 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 -3.1448 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -2.0078 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -0.2561 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 -1.6612 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1967 -2.7255 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -3.4268 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6408 -2.7369 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2571 0.8194 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 -0.4967 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9470 0.9785 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 -0.0887 4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.4699 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -2.2276 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -5.4304 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -5.3503 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3202 -6.3655 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3169 -8.3507 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4443 -6.5456 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -7.1931 3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7064 -4.2731 5.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3791 -5.5000 7.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -2.3348 6.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9326 -3.3046 8.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4766 -4.1897 5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6741 -2.4579 7.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
58 57 1 0
57 56 1 0
56 30 1 0
23 30 1 0
66 67 1 0
68 69 1 0
6 5 1 0
65 64 1 0
7 8 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
9 8 1 0
10 9 1 0
60 61 1 1
12 13 1 1
17 18 1 1
72 73 1 0
25 26 1 6
30 31 1 1
10 11 1 0
60 62 1 0
9 60 1 0
58 59 1 6
60 14 1 0
25 27 1 0
12 11 1 0
31 33 1 0
12 14 1 0
31 32 2 0
74 72 1 0
72 70 1 0
70 4 1 0
4 3 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
3 2 1 0
39 48 1 0
48 46 1 0
46 44 1 0
44 41 1 0
40 39 1 0
44 45 1 0
46 47 1 0
48 49 1 0
41 40 1 0
2 74 1 0
42 43 1 0
4 5 1 0
7 6 1 0
19 20 1 0
17 58 1 0
22 21 2 0
21 20 1 0
22 58 1 0
6 68 1 0
68 66 1 0
66 65 1 0
34 54 1 0
54 52 1 0
52 50 1 0
50 36 1 0
35 34 1 0
50 51 1 0
52 53 1 0
54 55 1 0
36 35 1 0
64 7 1 0
37 38 1 0
39 38 1 0
22 23 1 0
62 63 1 0
74 75 1 0
2 1 1 0
70 71 1 0
41 42 1 0
36 37 1 0
34 33 1 0
71157 1 0
75161 1 0
74160 1 6
4 80 1 1
1 76 1 0
1 77 1 0
1 78 1 0
2 79 1 1
70156 1 6
72158 1 1
73159 1 0
7 82 1 1
66152 1 6
67153 1 0
68154 1 1
69155 1 0
6 81 1 1
65150 1 0
65151 1 0
10 84 1 0
10 85 1 0
9 83 1 6
11 86 1 0
11 87 1 0
14 91 1 1
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
19 99 1 6
21102 1 0
20100 1 0
20101 1 0
57139 1 0
57140 1 0
56137 1 0
56138 1 0
23103 1 6
29114 1 0
29115 1 0
28112 1 0
28113 1 0
24104 1 0
24105 1 0
61144 1 0
61145 1 0
61146 1 0
13 88 1 0
13 89 1 0
13 90 1 0
18 96 1 0
18 97 1 0
18 98 1 0
26106 1 0
26107 1 0
26108 1 0
62147 1 0
62148 1 0
59141 1 0
59142 1 0
59143 1 0
27109 1 0
27110 1 0
27111 1 0
39120 1 1
44125 1 6
45126 1 0
46127 1 1
47128 1 0
48129 1 6
49130 1 0
42122 1 0
42123 1 0
41121 1 1
43124 1 0
34116 1 1
50131 1 6
51132 1 0
52133 1 1
53134 1 0
54135 1 6
55136 1 0
37118 1 0
37119 1 0
36117 1 1
63149 1 0
M END
PDB for NP0032796 (nigelloside C)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -7.881 -3.381 3.283 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.769 -2.831 4.171 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.489 -3.219 3.647 0.00 0.00 O+0 HETATM 4 C UNK 0 -5.013 -4.468 4.131 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.769 -4.812 3.506 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.863 -4.897 2.072 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.925 -3.860 1.410 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.380 -2.544 1.760 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.508 -1.490 1.329 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.947 -1.018 -0.064 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.540 0.410 -0.415 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.269 0.924 0.320 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.184 2.433 -0.043 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.492 0.818 1.889 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.138 0.900 2.627 0.00 0.00 C+0 HETATM 16 C UNK 0 0.871 -0.143 2.165 0.00 0.00 C+0 HETATM 17 C UNK 0 1.286 0.033 0.686 0.00 0.00 C+0 HETATM 18 C UNK 0 2.102 1.361 0.589 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.007 0.098 -0.206 0.00 0.00 C+0 HETATM 20 C UNK 0 0.389 0.401 -1.670 0.00 0.00 C+0 HETATM 21 C UNK 0 1.604 -0.346 -2.141 0.00 0.00 C+0 HETATM 22 C UNK 0 2.439 -1.072 -1.368 0.00 0.00 C+0 HETATM 23 C UNK 0 3.662 -1.720 -2.034 0.00 0.00 C+0 HETATM 24 C UNK 0 3.347 -3.168 -2.475 0.00 0.00 C+0 HETATM 25 C UNK 0 4.528 -3.893 -3.153 0.00 0.00 C+0 HETATM 26 C UNK 0 4.833 -3.284 -4.535 0.00 0.00 C+0 HETATM 27 C UNK 0 4.151 -5.373 -3.366 0.00 0.00 C+0 HETATM 28 C UNK 0 5.760 -3.822 -2.232 0.00 0.00 C+0 HETATM 29 C UNK 0 6.119 -2.398 -1.818 0.00 0.00 C+0 HETATM 30 C UNK 0 4.956 -1.596 -1.185 0.00 0.00 C+0 HETATM 31 C UNK 0 5.488 -0.153 -1.095 0.00 0.00 C+0 HETATM 32 O UNK 0 6.368 0.206 -0.317 0.00 0.00 O+0 HETATM 33 O UNK 0 4.917 0.688 -1.986 0.00 0.00 O+0 HETATM 34 C UNK 0 5.162 2.085 -1.772 0.00 0.00 C+0 HETATM 35 O UNK 0 4.039 2.784 -2.314 0.00 0.00 O+0 HETATM 36 C UNK 0 4.101 4.201 -2.109 0.00 0.00 C+0 HETATM 37 C UNK 0 2.762 4.784 -2.595 0.00 0.00 C+0 HETATM 38 O UNK 0 2.599 6.192 -2.459 0.00 0.00 O+0 HETATM 39 C UNK 0 2.643 6.671 -1.111 0.00 0.00 C+0 HETATM 40 O UNK 0 1.711 5.982 -0.281 0.00 0.00 O+0 HETATM 41 C UNK 0 1.705 6.476 1.070 0.00 0.00 C+0 HETATM 42 C UNK 0 0.790 5.590 1.932 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.589 5.728 1.597 0.00 0.00 O+0 HETATM 44 C UNK 0 1.284 7.951 1.091 0.00 0.00 C+0 HETATM 45 O UNK 0 1.294 8.472 2.422 0.00 0.00 O+0 HETATM 46 C UNK 0 2.247 8.762 0.222 0.00 0.00 C+0 HETATM 47 O UNK 0 1.804 10.128 0.179 0.00 0.00 O+0 HETATM 48 C UNK 0 2.319 8.176 -1.184 0.00 0.00 C+0 HETATM 49 O UNK 0 3.316 8.896 -1.928 0.00 0.00 O+0 HETATM 50 C UNK 0 5.316 4.779 -2.850 0.00 0.00 C+0 HETATM 51 O UNK 0 5.488 6.177 -2.592 0.00 0.00 O+0 HETATM 52 C UNK 0 6.586 4.054 -2.394 0.00 0.00 C+0 HETATM 53 O UNK 0 7.693 4.507 -3.191 0.00 0.00 O+0 HETATM 54 C UNK 0 6.458 2.531 -2.482 0.00 0.00 C+0 HETATM 55 O UNK 0 7.668 1.982 -1.929 0.00 0.00 O+0 HETATM 56 C UNK 0 4.668 -2.084 0.254 0.00 0.00 C+0 HETATM 57 C UNK 0 3.563 -1.259 0.928 0.00 0.00 C+0 HETATM 58 C UNK 0 2.210 -1.212 0.154 0.00 0.00 C+0 HETATM 59 C UNK 0 1.513 -2.587 0.389 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.493 -0.335 2.371 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.922 0.271 2.529 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.128 -0.902 3.780 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.113 -1.768 4.339 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.917 -4.030 -0.007 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.435 -5.312 -0.403 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.317 -6.428 0.148 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.778 -7.705 -0.194 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.412 -6.303 1.668 0.00 0.00 C+0 HETATM 69 O UNK 0 -4.329 -7.297 2.158 0.00 0.00 O+0 HETATM 70 C UNK 0 -4.767 -4.416 5.657 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.124 -5.693 6.234 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.592 -3.308 6.320 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.757 -3.595 7.723 0.00 0.00 O+0 HETATM 74 C UNK 0 -6.962 -3.225 5.647 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.785 -2.268 6.320 0.00 0.00 O+0 HETATM 76 H UNK 0 -7.722 -3.077 2.243 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.894 -4.475 3.292 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.861 -3.019 3.608 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.804 -1.738 4.086 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.733 -5.260 3.889 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.898 -4.740 1.738 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.909 -3.981 1.809 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.491 -1.891 1.276 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.523 -1.696 -0.815 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.034 -1.121 -0.180 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.425 0.485 -1.503 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.382 1.078 -0.198 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.358 2.943 0.447 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.095 2.959 0.272 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.101 2.596 -1.122 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.998 1.746 2.196 0.00 0.00 H+0 HETATM 92 H UNK 0 0.280 1.904 2.491 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.269 0.822 3.710 0.00 0.00 H+0 HETATM 94 H UNK 0 1.755 -0.085 2.813 0.00 0.00 H+0 HETATM 95 H UNK 0 0.438 -1.127 2.338 0.00 0.00 H+0 HETATM 96 H UNK 0 2.657 1.446 -0.346 0.00 0.00 H+0 HETATM 97 H UNK 0 1.479 2.249 0.656 0.00 0.00 H+0 HETATM 98 H UNK 0 2.827 1.451 1.405 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.368 -0.931 -0.239 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.438 0.145 -2.340 0.00 0.00 H+0 HETATM 101 H UNK 0 0.599 1.466 -1.809 0.00 0.00 H+0 HETATM 102 H UNK 0 1.808 -0.245 -3.206 0.00 0.00 H+0 HETATM 103 H UNK 0 3.843 -1.175 -2.972 0.00 0.00 H+0 HETATM 104 H UNK 0 3.039 -3.766 -1.614 0.00 0.00 H+0 HETATM 105 H UNK 0 2.484 -3.161 -3.155 0.00 0.00 H+0 HETATM 106 H UNK 0 5.120 -2.230 -4.478 0.00 0.00 H+0 HETATM 107 H UNK 0 5.654 -3.818 -5.025 0.00 0.00 H+0 HETATM 108 H UNK 0 3.958 -3.348 -5.192 0.00 0.00 H+0 HETATM 109 H UNK 0 3.924 -5.867 -2.414 0.00 0.00 H+0 HETATM 110 H UNK 0 4.970 -5.926 -3.840 0.00 0.00 H+0 HETATM 111 H UNK 0 3.268 -5.467 -4.007 0.00 0.00 H+0 HETATM 112 H UNK 0 6.627 -4.277 -2.728 0.00 0.00 H+0 HETATM 113 H UNK 0 5.582 -4.419 -1.329 0.00 0.00 H+0 HETATM 114 H UNK 0 6.966 -2.441 -1.120 0.00 0.00 H+0 HETATM 115 H UNK 0 6.501 -1.859 -2.696 0.00 0.00 H+0 HETATM 116 H UNK 0 5.207 2.290 -0.693 0.00 0.00 H+0 HETATM 117 H UNK 0 4.195 4.398 -1.034 0.00 0.00 H+0 HETATM 118 H UNK 0 1.928 4.269 -2.102 0.00 0.00 H+0 HETATM 119 H UNK 0 2.643 4.553 -3.661 0.00 0.00 H+0 HETATM 120 H UNK 0 3.659 6.536 -0.722 0.00 0.00 H+0 HETATM 121 H UNK 0 2.719 6.367 1.478 0.00 0.00 H+0 HETATM 122 H UNK 0 0.908 5.817 2.996 0.00 0.00 H+0 HETATM 123 H UNK 0 1.051 4.537 1.781 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.897 6.558 2.001 0.00 0.00 H+0 HETATM 125 H UNK 0 0.267 8.074 0.700 0.00 0.00 H+0 HETATM 126 H UNK 0 1.230 9.444 2.312 0.00 0.00 H+0 HETATM 127 H UNK 0 3.244 8.792 0.680 0.00 0.00 H+0 HETATM 128 H UNK 0 2.323 10.538 -0.544 0.00 0.00 H+0 HETATM 129 H UNK 0 1.368 8.337 -1.707 0.00 0.00 H+0 HETATM 130 H UNK 0 3.535 8.319 -2.690 0.00 0.00 H+0 HETATM 131 H UNK 0 5.196 4.658 -3.934 0.00 0.00 H+0 HETATM 132 H UNK 0 6.356 6.401 -2.987 0.00 0.00 H+0 HETATM 133 H UNK 0 6.832 4.349 -1.366 0.00 0.00 H+0 HETATM 134 H UNK 0 8.423 3.886 -2.989 0.00 0.00 H+0 HETATM 135 H UNK 0 6.434 2.217 -3.532 0.00 0.00 H+0 HETATM 136 H UNK 0 7.435 1.333 -1.231 0.00 0.00 H+0 HETATM 137 H UNK 0 4.396 -3.145 0.261 0.00 0.00 H+0 HETATM 138 H UNK 0 5.574 -2.008 0.870 0.00 0.00 H+0 HETATM 139 H UNK 0 3.967 -0.256 1.082 0.00 0.00 H+0 HETATM 140 H UNK 0 3.398 -1.661 1.937 0.00 0.00 H+0 HETATM 141 H UNK 0 1.197 -2.725 1.425 0.00 0.00 H+0 HETATM 142 H UNK 0 2.183 -3.427 0.198 0.00 0.00 H+0 HETATM 143 H UNK 0 0.641 -2.737 -0.255 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.257 0.819 1.649 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.677 -0.497 2.728 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.947 0.979 3.367 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.010 -0.089 4.502 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.195 -1.470 3.751 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.554 -2.228 3.589 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.391 -5.430 -0.085 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.427 -5.350 -1.498 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.320 -6.365 -0.291 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.317 -8.351 0.307 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.444 -6.546 2.126 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.341 -7.193 3.130 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.706 -4.273 5.892 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.379 -5.500 7.159 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.091 -2.335 6.242 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.933 -3.305 8.158 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.477 -4.190 5.736 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.674 -2.458 7.273 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 3 74 1 79 CONECT 3 4 2 CONECT 4 70 3 5 80 CONECT 5 6 4 CONECT 6 5 7 68 81 CONECT 7 8 6 64 82 CONECT 8 7 9 CONECT 9 8 10 60 83 CONECT 10 9 11 84 85 CONECT 11 10 12 86 87 CONECT 12 13 11 14 19 CONECT 13 12 88 89 90 CONECT 14 60 12 15 91 CONECT 15 14 16 92 93 CONECT 16 15 17 94 95 CONECT 17 18 16 19 58 CONECT 18 17 96 97 98 CONECT 19 12 17 20 99 CONECT 20 19 21 100 101 CONECT 21 22 20 102 CONECT 22 21 58 23 CONECT 23 30 24 22 103 CONECT 24 23 25 104 105 CONECT 25 28 24 26 27 CONECT 26 25 106 107 108 CONECT 27 25 109 110 111 CONECT 28 29 25 112 113 CONECT 29 30 28 114 115 CONECT 30 56 23 29 31 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 CONECT 34 54 35 33 116 CONECT 35 34 36 CONECT 36 50 35 37 117 CONECT 37 38 36 118 119 CONECT 38 37 39 CONECT 39 48 40 38 120 CONECT 40 39 41 CONECT 41 44 40 42 121 CONECT 42 43 41 122 123 CONECT 43 42 124 CONECT 44 46 41 45 125 CONECT 45 44 126 CONECT 46 48 44 47 127 CONECT 47 46 128 CONECT 48 39 46 49 129 CONECT 49 48 130 CONECT 50 52 36 51 131 CONECT 51 50 132 CONECT 52 54 50 53 133 CONECT 53 52 134 CONECT 54 34 52 55 135 CONECT 55 54 136 CONECT 56 57 30 137 138 CONECT 57 58 56 139 140 CONECT 58 57 59 17 22 CONECT 59 58 141 142 143 CONECT 60 61 62 9 14 CONECT 61 60 144 145 146 CONECT 62 60 63 147 148 CONECT 63 62 149 CONECT 64 65 7 CONECT 65 64 66 150 151 CONECT 66 67 68 65 152 CONECT 67 66 153 CONECT 68 69 6 66 154 CONECT 69 68 155 CONECT 70 72 4 71 156 CONECT 71 70 157 CONECT 72 73 74 70 158 CONECT 73 72 159 CONECT 74 72 2 75 160 CONECT 75 74 161 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 9 CONECT 84 10 CONECT 85 10 CONECT 86 11 CONECT 87 11 CONECT 88 13 CONECT 89 13 CONECT 90 13 CONECT 91 14 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 16 CONECT 96 18 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 20 CONECT 102 21 CONECT 103 23 CONECT 104 24 CONECT 105 24 CONECT 106 26 CONECT 107 26 CONECT 108 26 CONECT 109 27 CONECT 110 27 CONECT 111 27 CONECT 112 28 CONECT 113 28 CONECT 114 29 CONECT 115 29 CONECT 116 34 CONECT 117 36 CONECT 118 37 CONECT 119 37 CONECT 120 39 CONECT 121 41 CONECT 122 42 CONECT 123 42 CONECT 124 43 CONECT 125 44 CONECT 126 45 CONECT 127 46 CONECT 128 47 CONECT 129 48 CONECT 130 49 CONECT 131 50 CONECT 132 51 CONECT 133 52 CONECT 134 53 CONECT 135 54 CONECT 136 55 CONECT 137 56 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 59 CONECT 142 59 CONECT 143 59 CONECT 144 61 CONECT 145 61 CONECT 146 61 CONECT 147 62 CONECT 148 62 CONECT 149 63 CONECT 150 65 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 MASTER 0 0 0 0 0 0 0 0 161 0 338 0 END SMILES for NP0032796 (nigelloside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032796 (nigelloside C)InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 3D Structure for NP0032796 (nigelloside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1075.2490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1074.56107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GFPLPBCJRRNZHM-BJBWZJLPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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