Showing NP-Card for calcigeroside B (NP0029043)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:46:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029043 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | calcigeroside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | calcigeroside B is found in Pentamera calcigera. calcigeroside B was first documented in 2000 (Avilov, S. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029043 (calcigeroside B)
Mrv1652306192122463D
166174 0 0 0 0 999 V2000
-2.0572 8.5263 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 7.2214 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 6.5312 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 6.3804 -2.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4973 7.1086 -3.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1319 5.9720 -4.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8996 4.8021 -4.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4750 4.3691 -5.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 3.5295 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 3.1323 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 1.8330 -3.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5090 0.8105 -2.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1103 -0.5783 -2.3017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2455 -0.4826 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -1.2712 -3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -1.5016 -1.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4984 -2.7053 -1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -3.8788 -1.5213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3669 -4.1088 -2.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.0050 -3.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4466 -6.4071 -2.8366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5130 -7.0992 -3.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -8.6944 -3.8620 S 0 0 1 0 0 6 0 0 0 0 0 0
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-0.1185 -9.1997 -2.4989 O 0 5 0 0 0 1 0 0 0 0 0 0
-0.0556 -6.3831 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5617 -7.4662 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3338 -1.2976 2.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 1.3133 3.7427 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4551 2.4341 3.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 1.4406 3.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 2.6622 3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 3.1433 3.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 4.5123 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 5.3845 4.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9006 5.0985 5.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3132 6.3259 5.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 4.2594 4.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8810 4.0857 6.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 3.4550 5.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 2.9319 4.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7362 2.3125 3.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 0.2004 3.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8646 0.2729 3.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -3.1589 2.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2996 -2.0684 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -4.4721 1.9848 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6569 -5.0823 2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -4.7312 2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2195 -3.3257 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -2.9296 2.7247 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6324 -1.4074 2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 -3.5772 3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8568 -3.2611 3.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 -5.0973 3.7608 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0464 -5.6819 4.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 -5.4739 3.8629 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7092 -6.8988 3.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.8136 -0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5511 0.4609 -1.2977 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5134 1.5043 -1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1725 2.1395 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 2.6370 -2.6211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2421 3.4559 -1.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6046 6.6039 -3.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 6.6393 -4.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 7.5661 -4.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 3.5849 6.2778 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.5046 9.0784 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0709 6.0243 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 7.2380 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1858 7.9327 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8457 5.2185 -6.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 3.7279 -4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 2.0551 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 1.4223 -4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 0.5633 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 0.2002 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0266 -1.3772 -4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3153 -3.6855 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -5.0210 -4.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -4.6059 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -6.9167 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -6.5485 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -8.2895 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -4.9544 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -6.4258 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 -4.7133 4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 -5.8071 4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -4.7806 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 -4.0582 4.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -3.2139 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -1.1838 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -0.0531 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -0.3879 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 0.6953 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 -1.4764 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 1.3563 4.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 3.2204 3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 1.5705 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 2.6264 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 6.4082 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 5.3154 4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 4.5666 5.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 6.0667 6.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 4.8198 4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 3.5772 6.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 2.3835 5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 3.9171 5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 2.2335 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 1.4427 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 0.2130 4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -0.6279 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 -2.8346 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -2.4133 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -4.2604 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -5.0746 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 -3.2239 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -0.9688 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.0254 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 -1.0534 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 -3.2046 4.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3487 -3.8508 4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 -5.5116 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -6.6146 4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 -5.2192 4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -7.0763 3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -0.5956 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5675 2.5210 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 1.4304 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 2.9788 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 2.1230 -3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7183 3.9191 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5751 4.0892 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
18 17 1 0 0 0 0
29 30 1 0 0 0 0
27 28 1 0 0 0 0
70 71 1 0 0 0 0
68 69 1 0 0 0 0
46 45 1 0 0 0 0
51 54 1 0 0 0 0
54 46 1 0 0 0 0
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47 48 1 0 0 0 0
48 49 1 0 0 0 0
54 55 1 0 0 0 0
51 52 1 0 0 0 0
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44 56 1 0 0 0 0
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13 14 1 1 0 0 0
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72 16 1 0 0 0 0
13 15 1 0 0 0 0
72 73 1 0 0 0 0
16 17 1 0 0 0 0
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12 11 1 0 0 0 0
11 10 1 0 0 0 0
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13 12 1 0 0 0 0
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37 38 1 0 0 0 0
38 39 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
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39 42 1 0 0 0 0
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4 2 1 0 0 0 0
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56 57 1 0 0 0 0
2 1 2 3 0 0 0
44 45 1 0 0 0 0
80 81 2 0 0 0 0
52 53 1 0 0 0 0
7 8 1 6 0 0 0
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2 3 1 0 0 0 0
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22 23 1 0 0 0 0
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23 24 2 0 0 0 0
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35 36 1 0 0 0 0
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20 21 1 0 0 0 0
40 41 1 0 0 0 0
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5 82 1 0 0 0 0
49 50 1 0 0 0 0
66 67 1 0 0 0 0
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42 43 1 0 0 0 0
39 40 1 0 0 0 0
21 22 1 0 0 0 0
31 30 1 0 0 0 0
33 34 1 0 0 0 0
50132 1 0 0 0 0
49131 1 1 0 0 0
46128 1 6 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
54137 1 1 0 0 0
55138 1 0 0 0 0
51133 1 6 0 0 0
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42125 1 1 0 0 0
37120 1 6 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
39121 1 6 0 0 0
56139 1 1 0 0 0
57140 1 0 0 0 0
44127 1 6 0 0 0
21110 1 1 0 0 0
18107 1 1 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
29113 1 1 0 0 0
27111 1 6 0 0 0
28112 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
16106 1 6 0 0 0
73157 1 0 0 0 0
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12 99 1 6 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
10 96 1 0 0 0 0
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5 90 1 1 0 0 0
4 89 1 1 0 0 0
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3 87 1 0 0 0 0
3 88 1 0 0 0 0
31114 1 6 0 0 0
35119 1 6 0 0 0
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60143 1 6 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
33115 1 1 0 0 0
41124 1 0 0 0 0
M CHG 2 26 -1 83 1
M END
3D MOL for NP0029043 (calcigeroside B)
RDKit 3D
166174 0 0 0 0 0 0 0 0999 V2000
-2.0572 8.5263 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 7.2214 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 6.5312 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 6.3804 -2.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4973 7.1086 -3.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1319 5.9720 -4.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 4.8021 -4.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4750 4.3691 -5.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 3.5295 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 3.1323 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 1.8330 -3.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 0.8105 -2.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1103 -0.5783 -2.3017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2455 -0.4826 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -1.2712 -3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -1.5016 -1.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2942 -3.8788 -1.5213 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6274 -5.0050 -3.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 -6.4071 -2.8366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5130 -7.0992 -3.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -8.6944 -3.8620 S 0 0 1 0 0 6 0 0 0 0 0 0
-1.4966 -9.1232 -4.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1185 -9.1997 -2.4989 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.0556 -6.3831 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5617 -7.4662 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 -5.0555 -0.7089 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2064 -4.9447 0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 -5.4636 1.6615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1631 -5.7461 2.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -4.6395 3.6833 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2613 -3.2797 3.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5215 -2.1985 3.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -1.0919 3.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.4551 2.4341 3.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 1.4406 3.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 2.6622 3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 3.1433 3.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 4.5123 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 5.3845 4.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 5.0985 5.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3132 6.3259 5.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 4.2594 4.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8810 4.0857 6.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 3.4550 5.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 2.9319 4.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7362 2.3125 3.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 0.2004 3.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8646 0.2729 3.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -3.1589 2.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2996 -2.0684 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -4.4721 1.9848 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6569 -5.0823 2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -4.7312 2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2195 -3.3257 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -2.9296 2.7247 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6324 -1.4074 2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 -3.5772 3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8568 -3.2611 3.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 -5.0973 3.7608 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0464 -5.6819 4.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 -5.4739 3.8629 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7092 -6.8988 3.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.8136 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5134 1.5043 -1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1725 2.1395 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1188 5.7534 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6185 3.7279 -4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 2.0551 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 1.4223 -4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 0.5633 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 0.2002 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -1.4575 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -0.1663 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -0.7110 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -2.2731 -3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 -1.3772 -4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3153 -3.6855 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -5.0210 -4.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -4.6059 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -6.9167 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -6.5485 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -8.2895 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -4.9544 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -6.4258 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 -4.7133 4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 -5.8071 4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -4.7806 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 -4.0582 4.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -3.2139 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -1.1838 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -0.0531 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -0.3879 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 0.6953 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 -1.4764 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 1.3563 4.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 3.2204 3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 1.5705 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 2.6264 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 6.4082 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 5.3154 4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 4.5666 5.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 6.0667 6.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 4.8198 4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 3.5772 6.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 2.3835 5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 3.9171 5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 2.2335 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 1.4427 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 0.2130 4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -0.6279 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 -2.8346 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -2.4133 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -4.2604 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -5.0746 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 -3.2239 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -0.9688 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.0254 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 -1.0534 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 -3.2046 4.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3487 -3.8508 4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 -5.5116 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -6.6146 4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 -5.2192 4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -7.0763 3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -0.5956 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 -1.4963 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2188 0.1896 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 0.8868 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 2.5210 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 1.4304 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 2.9788 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 2.1230 -3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6552 5.0835 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 4.0892 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
18 17 1 0
29 30 1 0
27 28 1 0
70 71 1 0
68 69 1 0
46 45 1 0
51 54 1 0
54 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
54 55 1 0
51 52 1 0
42 44 1 0
44 56 1 0
74 12 1 0
13 14 1 1
76 77 1 0
9 7 1 0
79 78 1 0
78 77 1 0
72 16 1 0
13 15 1 0
72 73 1 0
16 17 1 0
16 13 1 0
74 75 1 1
74 76 1 0
12 11 1 0
11 10 1 0
10 9 2 0
76 9 1 0
13 12 1 0
74 73 1 0
79 7 1 0
56 37 1 0
37 38 1 0
38 39 1 0
7 6 1 0
6 5 1 0
5 4 1 0
79 4 1 0
39 42 1 0
37 36 1 0
4 2 1 0
79 80 1 6
56 57 1 0
2 1 2 3
44 45 1 0
80 81 2 0
52 53 1 0
7 8 1 6
49 51 1 0
2 3 1 0
66 68 1 0
22 23 1 0
68 70 1 0
23 24 2 0
70 62 1 0
23 25 2 0
62 63 1 0
23 26 1 1
63 64 1 0
64 66 1 0
62 61 1 0
21 27 1 0
27 29 1 0
29 18 1 0
18 19 1 0
19 20 1 0
31 60 1 0
60 58 1 0
58 35 1 0
35 33 1 0
33 32 1 0
32 31 1 0
35 36 1 0
58 59 1 0
60 61 1 0
20 21 1 0
40 41 1 0
80 82 1 0
5 82 1 0
49 50 1 0
66 67 1 0
64 65 1 0
42 43 1 0
39 40 1 0
21 22 1 0
31 30 1 0
33 34 1 0
50132 1 0
49131 1 1
46128 1 6
48129 1 0
48130 1 0
54137 1 1
55138 1 0
51133 1 6
53134 1 0
53135 1 0
53136 1 0
67150 1 0
66149 1 1
62144 1 6
65146 1 0
65147 1 0
65148 1 0
64145 1 6
70153 1 1
71154 1 0
68151 1 6
69152 1 0
43126 1 0
42125 1 1
37120 1 6
40122 1 0
40123 1 0
39121 1 6
56139 1 1
57140 1 0
44127 1 6
21110 1 1
18107 1 1
20108 1 0
20109 1 0
29113 1 1
27111 1 6
28112 1 0
72155 1 0
72156 1 0
16106 1 6
73157 1 0
73158 1 0
12 99 1 6
11 97 1 0
11 98 1 0
10 96 1 0
76162 1 6
78165 1 0
78166 1 0
77163 1 0
77164 1 0
14100 1 0
14101 1 0
14102 1 0
15103 1 0
15104 1 0
15105 1 0
75159 1 0
75160 1 0
75161 1 0
6 91 1 0
6 92 1 0
5 90 1 1
4 89 1 1
1 84 1 0
1 85 1 0
8 93 1 0
8 94 1 0
8 95 1 0
3 86 1 0
3 87 1 0
3 88 1 0
31114 1 6
35119 1 6
58141 1 1
59142 1 0
60143 1 6
34116 1 0
34117 1 0
34118 1 0
33115 1 1
41124 1 0
M CHG 2 26 -1 83 1
M END
3D SDF for NP0029043 (calcigeroside B)
Mrv1652306192122463D
166174 0 0 0 0 999 V2000
-2.0572 8.5263 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 7.2214 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 6.5312 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 6.3804 -2.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4973 7.1086 -3.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1319 5.9720 -4.2679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8996 4.8021 -4.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4750 4.3691 -5.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 3.5295 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 3.1323 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 1.8330 -3.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5090 0.8105 -2.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1103 -0.5783 -2.3017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2455 -0.4826 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -1.2712 -3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -1.5016 -1.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4984 -2.7053 -1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -3.8788 -1.5213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3669 -4.1088 -2.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.0050 -3.4129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4466 -6.4071 -2.8366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5130 -7.0992 -3.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -8.6944 -3.8620 S 0 0 1 0 0 6 0 0 0 0 0 0
-1.4966 -9.1232 -4.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -8.7373 -4.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -9.1997 -2.4989 O 0 5 0 0 0 1 0 0 0 0 0 0
-0.0556 -6.3831 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5617 -7.4662 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 -5.0555 -0.7089 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2064 -4.9447 0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 -5.4636 1.6615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1631 -5.7461 2.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -4.6395 3.6833 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8646 -4.8226 4.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 -3.2797 3.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5215 -2.1985 3.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -1.0919 3.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5319 -1.0890 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 -0.0055 3.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7625 -0.1838 3.6688 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3338 -1.2976 2.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 1.3133 3.7427 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4551 2.4341 3.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 1.4406 3.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 2.6622 3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 3.1433 3.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 4.5123 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 5.3845 4.0091 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9006 5.0985 5.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3132 6.3259 5.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 4.2594 4.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8810 4.0857 6.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 3.4550 5.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 2.9319 4.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7362 2.3125 3.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 0.2004 3.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8646 0.2729 3.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -3.1589 2.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2996 -2.0684 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -4.4721 1.9848 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6569 -5.0823 2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -4.7312 2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2195 -3.3257 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -2.9296 2.7247 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6324 -1.4074 2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 -3.5772 3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8568 -3.2611 3.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 -5.0973 3.7608 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0464 -5.6819 4.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 -5.4739 3.8629 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7092 -6.8988 3.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.8136 -0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5511 0.4609 -1.2977 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5134 1.5043 -1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1725 2.1395 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 2.6370 -2.6211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2421 3.4559 -1.7525 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9536 4.5497 -2.5352 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9575 5.5035 -3.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6046 6.6039 -3.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 6.6393 -4.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 7.5661 -4.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 3.5849 6.2778 Na 0 3 0 0 0 15 0 0 0 0 0 0
-2.5046 9.0784 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 9.0967 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 5.7959 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 6.0243 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 7.2380 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 5.8037 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 7.9327 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 6.2566 -5.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 5.7534 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 3.8830 -6.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 3.6612 -5.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 5.2185 -6.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 3.7279 -4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 2.0551 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 1.4223 -4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 0.5633 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 0.2002 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -1.4575 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -0.1663 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -0.7110 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -2.2731 -3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 -1.3772 -4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 -1.7444 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -3.6855 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -5.0210 -4.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -4.6059 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -6.9167 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -6.5485 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -8.2895 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -4.9544 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -6.4258 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9754 -5.8071 4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -4.7806 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 -4.0582 4.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -3.2139 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -1.1838 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -0.0531 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -0.3879 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 0.6953 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 -1.4764 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 1.3563 4.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 3.2204 3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 1.5705 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 2.6264 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 6.4082 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 5.3154 4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 4.5666 5.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 6.0667 6.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 4.8198 4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 3.5772 6.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 2.3835 5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 3.9171 5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 2.2335 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 1.4427 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 0.2130 4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -0.6279 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 -2.8346 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -2.4133 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -4.2604 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -5.0746 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 -3.2239 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -0.9688 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.0254 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 -1.0534 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 -3.2046 4.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3487 -3.8508 4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 -5.5116 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -6.6146 4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 -5.2192 4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -7.0763 3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -0.5956 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 -1.4963 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2188 0.1896 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 0.8868 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 2.5210 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 1.4304 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 2.9788 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 2.1230 -3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 2.7978 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 3.9191 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 5.0835 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 4.0892 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
18 17 1 0 0 0 0
29 30 1 0 0 0 0
27 28 1 0 0 0 0
70 71 1 0 0 0 0
68 69 1 0 0 0 0
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51 54 1 0 0 0 0
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47 48 1 0 0 0 0
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54 55 1 0 0 0 0
51 52 1 0 0 0 0
42 44 1 0 0 0 0
44 56 1 0 0 0 0
74 12 1 0 0 0 0
13 14 1 1 0 0 0
76 77 1 0 0 0 0
9 7 1 0 0 0 0
79 78 1 0 0 0 0
78 77 1 0 0 0 0
72 16 1 0 0 0 0
13 15 1 0 0 0 0
72 73 1 0 0 0 0
16 17 1 0 0 0 0
16 13 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
10 9 2 0 0 0 0
76 9 1 0 0 0 0
13 12 1 0 0 0 0
74 73 1 0 0 0 0
79 7 1 0 0 0 0
56 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
79 4 1 0 0 0 0
39 42 1 0 0 0 0
37 36 1 0 0 0 0
4 2 1 0 0 0 0
79 80 1 6 0 0 0
56 57 1 0 0 0 0
2 1 2 3 0 0 0
44 45 1 0 0 0 0
80 81 2 0 0 0 0
52 53 1 0 0 0 0
7 8 1 6 0 0 0
49 51 1 0 0 0 0
2 3 1 0 0 0 0
66 68 1 0 0 0 0
22 23 1 0 0 0 0
68 70 1 0 0 0 0
23 24 2 0 0 0 0
70 62 1 0 0 0 0
23 25 2 0 0 0 0
62 63 1 0 0 0 0
23 26 1 1 0 0 0
63 64 1 0 0 0 0
64 66 1 0 0 0 0
62 61 1 0 0 0 0
21 27 1 0 0 0 0
27 29 1 0 0 0 0
29 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
31 60 1 0 0 0 0
60 58 1 0 0 0 0
58 35 1 0 0 0 0
35 33 1 0 0 0 0
33 32 1 0 0 0 0
32 31 1 0 0 0 0
35 36 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
20 21 1 0 0 0 0
40 41 1 0 0 0 0
80 82 1 0 0 0 0
5 82 1 0 0 0 0
49 50 1 0 0 0 0
66 67 1 0 0 0 0
64 65 1 0 0 0 0
42 43 1 0 0 0 0
39 40 1 0 0 0 0
21 22 1 0 0 0 0
31 30 1 0 0 0 0
33 34 1 0 0 0 0
50132 1 0 0 0 0
49131 1 1 0 0 0
46128 1 6 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
54137 1 1 0 0 0
55138 1 0 0 0 0
51133 1 6 0 0 0
53134 1 0 0 0 0
53135 1 0 0 0 0
53136 1 0 0 0 0
67150 1 0 0 0 0
66149 1 1 0 0 0
62144 1 6 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
65148 1 0 0 0 0
64145 1 6 0 0 0
70153 1 1 0 0 0
71154 1 0 0 0 0
68151 1 6 0 0 0
69152 1 0 0 0 0
43126 1 0 0 0 0
42125 1 1 0 0 0
37120 1 6 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
39121 1 6 0 0 0
56139 1 1 0 0 0
57140 1 0 0 0 0
44127 1 6 0 0 0
21110 1 1 0 0 0
18107 1 1 0 0 0
20108 1 0 0 0 0
20109 1 0 0 0 0
29113 1 1 0 0 0
27111 1 6 0 0 0
28112 1 0 0 0 0
72155 1 0 0 0 0
72156 1 0 0 0 0
16106 1 6 0 0 0
73157 1 0 0 0 0
73158 1 0 0 0 0
12 99 1 6 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
10 96 1 0 0 0 0
76162 1 6 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
77163 1 0 0 0 0
77164 1 0 0 0 0
14100 1 0 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 0 0 0 0
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15105 1 0 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
6 91 1 0 0 0 0
6 92 1 0 0 0 0
5 90 1 1 0 0 0
4 89 1 1 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
3 86 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
31114 1 6 0 0 0
35119 1 6 0 0 0
58141 1 1 0 0 0
59142 1 0 0 0 0
60143 1 6 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
34118 1 0 0 0 0
33115 1 1 0 0 0
41124 1 0 0 0 0
M CHG 2 26 -1 83 1
M END
> <DATABASE_ID>
NP0029043
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])OC(=O)[C@]4(C([H])([H])C6([H])[H])[C@]5([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]3([H])O[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]2([H])O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H84O27S.Na/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45;/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68);/q;+1/p-1/t21-,22+,23-,25-,26+,27-,28-,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49-,52+,53-,54-;/m0./s1
> <INCHI_KEY>
YGLPAJKLZHUQIT-CKVRAUBKSA-M
> <FORMULA>
C54H83NaO27S
> <MOLECULAR_WEIGHT>
1219.28
> <EXACT_MASS>
1218.47401287
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
120.78603807494943
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sodium (3S,4S,5S,6R)-5-{[(2S,3R,4S,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1R,4R,5R,8S,10R,14S,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
-2.363171323307115
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.767432830819027
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.000051082519186
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552453107832115
> <JCHEM_POLAR_SURFACE_AREA>
396.56000000000006
> <JCHEM_REFRACTIVITY>
271.2791
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.22e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sodium (3S,4S,5S,6R)-5-{[(2S,3R,4S,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1R,4R,5R,8S,10R,14S,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029043 (calcigeroside B)
RDKit 3D
166174 0 0 0 0 0 0 0 0999 V2000
-2.0572 8.5263 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7534 7.2214 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 6.5312 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 6.3804 -2.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4973 7.1086 -3.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1319 5.9720 -4.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 4.8021 -4.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4750 4.3691 -5.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 3.5295 -3.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9579 3.1323 -3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 1.8330 -3.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 0.8105 -2.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1103 -0.5783 -2.3017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2455 -0.4826 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7498 -1.2712 -3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0460 -1.5016 -1.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4984 -2.7053 -1.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2942 -3.8788 -1.5213 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3669 -4.1088 -2.9255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.0050 -3.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4466 -6.4071 -2.8366 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5130 -7.0992 -3.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -8.6944 -3.8620 S 0 0 1 0 0 6 0 0 0 0 0 0
-1.4966 -9.1232 -4.5365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 -8.7373 -4.6703 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -9.1997 -2.4989 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.0556 -6.3831 -1.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5617 -7.4662 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 -5.0555 -0.7089 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2064 -4.9447 0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6412 -5.4636 1.6615 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1631 -5.7461 2.8185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 -4.6395 3.6833 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8646 -4.8226 4.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 -3.2797 3.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5215 -2.1985 3.9114 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -1.0919 3.3002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5319 -1.0890 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3031 -0.0055 3.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7625 -0.1838 3.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3338 -1.2976 2.9787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 1.3133 3.7427 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4551 2.4341 3.2417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2558 1.4406 3.2930 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7592 2.6622 3.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 3.1433 3.2836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 4.5123 2.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 5.3845 4.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 5.0985 5.2293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3132 6.3259 5.8437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 4.2594 4.8490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8810 4.0857 6.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 3.4550 5.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6492 2.9319 4.2391 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7362 2.3125 3.5223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 0.2004 3.6967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8646 0.2729 3.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -3.1589 2.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2996 -2.0684 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7853 -4.4721 1.9848 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6569 -5.0823 2.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0333 -4.7312 2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2195 -3.3257 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -2.9296 2.7247 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6324 -1.4074 2.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 -3.5772 3.7942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8568 -3.2611 3.5794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 -5.0973 3.7608 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0464 -5.6819 4.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 -5.4739 3.8629 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7092 -6.8988 3.7350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -0.8136 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5511 0.4609 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 1.5043 -1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1725 2.1395 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2612 2.6370 -2.6211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2421 3.4559 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 4.5497 -2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9575 5.5035 -3.1576 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6046 6.6039 -3.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 6.6393 -4.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 7.5661 -4.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9613 3.5849 6.2778 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.5046 9.0784 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 9.0967 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 5.7959 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 6.0243 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 7.2380 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2898 5.8037 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 7.9327 -3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 6.2566 -5.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1188 5.7534 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7073 3.8830 -6.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 3.6612 -5.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 5.2185 -6.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 3.7279 -4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2921 2.0551 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1190 1.4223 -4.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0841 0.5633 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0387 0.2002 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7261 -1.4575 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -0.1663 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6090 -0.7110 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -2.2731 -3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 -1.3772 -4.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 -1.7444 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3153 -3.6855 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -5.0210 -4.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6158 -4.6059 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 -6.9167 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -6.5485 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -8.2895 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -4.9544 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -6.4258 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 -4.7133 4.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 -5.8071 4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5898 -4.7806 3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1258 -4.0582 4.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -3.2139 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1922 -1.1838 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 -0.0531 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3673 0.6953 3.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 -1.4764 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7676 1.3563 4.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 3.2204 3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 1.5705 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6335 2.6264 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 6.4082 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 5.3154 4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 4.5666 5.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 6.0667 6.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7591 4.8198 4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7289 3.5772 6.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 2.3835 5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 3.9171 5.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 2.2335 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 1.4427 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 0.2130 4.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -0.6279 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 -2.8346 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 -2.4133 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -4.2604 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -5.0746 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9189 -3.2239 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 -0.9688 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6440 -1.0254 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2774 -1.0534 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2120 -3.2046 4.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3487 -3.8508 4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7459 -5.5116 2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7484 -6.6146 4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 -5.2192 4.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 -7.0763 3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -0.5956 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7156 -1.4963 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2188 0.1896 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 0.8868 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 2.5210 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 1.4304 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 2.9788 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 2.1230 -3.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 2.7978 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 3.9191 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 5.0835 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 4.0892 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
18 17 1 0
29 30 1 0
27 28 1 0
70 71 1 0
68 69 1 0
46 45 1 0
51 54 1 0
54 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
54 55 1 0
51 52 1 0
42 44 1 0
44 56 1 0
74 12 1 0
13 14 1 1
76 77 1 0
9 7 1 0
79 78 1 0
78 77 1 0
72 16 1 0
13 15 1 0
72 73 1 0
16 17 1 0
16 13 1 0
74 75 1 1
74 76 1 0
12 11 1 0
11 10 1 0
10 9 2 0
76 9 1 0
13 12 1 0
74 73 1 0
79 7 1 0
56 37 1 0
37 38 1 0
38 39 1 0
7 6 1 0
6 5 1 0
5 4 1 0
79 4 1 0
39 42 1 0
37 36 1 0
4 2 1 0
79 80 1 6
56 57 1 0
2 1 2 3
44 45 1 0
80 81 2 0
52 53 1 0
7 8 1 6
49 51 1 0
2 3 1 0
66 68 1 0
22 23 1 0
68 70 1 0
23 24 2 0
70 62 1 0
23 25 2 0
62 63 1 0
23 26 1 1
63 64 1 0
64 66 1 0
62 61 1 0
21 27 1 0
27 29 1 0
29 18 1 0
18 19 1 0
19 20 1 0
31 60 1 0
60 58 1 0
58 35 1 0
35 33 1 0
33 32 1 0
32 31 1 0
35 36 1 0
58 59 1 0
60 61 1 0
20 21 1 0
40 41 1 0
80 82 1 0
5 82 1 0
49 50 1 0
66 67 1 0
64 65 1 0
42 43 1 0
39 40 1 0
21 22 1 0
31 30 1 0
33 34 1 0
50132 1 0
49131 1 1
46128 1 6
48129 1 0
48130 1 0
54137 1 1
55138 1 0
51133 1 6
53134 1 0
53135 1 0
53136 1 0
67150 1 0
66149 1 1
62144 1 6
65146 1 0
65147 1 0
65148 1 0
64145 1 6
70153 1 1
71154 1 0
68151 1 6
69152 1 0
43126 1 0
42125 1 1
37120 1 6
40122 1 0
40123 1 0
39121 1 6
56139 1 1
57140 1 0
44127 1 6
21110 1 1
18107 1 1
20108 1 0
20109 1 0
29113 1 1
27111 1 6
28112 1 0
72155 1 0
72156 1 0
16106 1 6
73157 1 0
73158 1 0
12 99 1 6
11 97 1 0
11 98 1 0
10 96 1 0
76162 1 6
78165 1 0
78166 1 0
77163 1 0
77164 1 0
14100 1 0
14101 1 0
14102 1 0
15103 1 0
15104 1 0
15105 1 0
75159 1 0
75160 1 0
75161 1 0
6 91 1 0
6 92 1 0
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4 89 1 1
1 84 1 0
1 85 1 0
8 93 1 0
8 94 1 0
8 95 1 0
3 86 1 0
3 87 1 0
3 88 1 0
31114 1 6
35119 1 6
58141 1 1
59142 1 0
60143 1 6
34116 1 0
34117 1 0
34118 1 0
33115 1 1
41124 1 0
M CHG 2 26 -1 83 1
M END
PDB for NP0029043 (calcigeroside B)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.057 8.526 -1.264 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.753 7.221 -1.147 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.983 6.531 0.176 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.085 6.380 -2.233 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.497 7.109 -3.448 0.00 0.00 C+0 HETATM 6 C UNK 0 0.132 5.972 -4.268 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.900 4.802 -4.083 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.475 4.369 -5.449 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.309 3.530 -3.434 0.00 0.00 C+0 HETATM 10 C UNK 0 0.958 3.132 -3.675 0.00 0.00 C+0 HETATM 11 C UNK 0 1.562 1.833 -3.224 0.00 0.00 C+0 HETATM 12 C UNK 0 0.509 0.811 -2.753 0.00 0.00 C+0 HETATM 13 C UNK 0 1.110 -0.578 -2.302 0.00 0.00 C+0 HETATM 14 C UNK 0 2.245 -0.483 -1.258 0.00 0.00 C+0 HETATM 15 C UNK 0 1.750 -1.271 -3.538 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.046 -1.502 -1.800 0.00 0.00 C+0 HETATM 17 O UNK 0 0.498 -2.705 -1.228 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.294 -3.879 -1.521 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.367 -4.109 -2.926 0.00 0.00 O+0 HETATM 20 C UNK 0 0.627 -5.005 -3.413 0.00 0.00 C+0 HETATM 21 C UNK 0 0.447 -6.407 -2.837 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.513 -7.099 -3.632 0.00 0.00 O+0 HETATM 23 S UNK 0 -0.280 -8.694 -3.862 0.00 0.00 S+0 HETATM 24 O UNK 0 -1.497 -9.123 -4.537 0.00 0.00 O+0 HETATM 25 O UNK 0 0.933 -8.737 -4.670 0.00 0.00 O+0 HETATM 26 O UNK 0 -0.119 -9.200 -2.499 0.00 0.00 O-1 HETATM 27 C UNK 0 -0.056 -6.383 -1.381 0.00 0.00 C+0 HETATM 28 O UNK 0 0.562 -7.466 -0.665 0.00 0.00 O+0 HETATM 29 C UNK 0 0.308 -5.056 -0.709 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.206 -4.945 0.635 0.00 0.00 O+0 HETATM 31 C UNK 0 0.641 -5.464 1.662 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.163 -5.746 2.818 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.444 -4.640 3.683 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.865 -4.823 4.208 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.261 -3.280 3.002 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.522 -2.199 3.911 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.191 -1.092 3.300 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.532 -1.089 3.771 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.303 -0.006 3.233 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.763 -0.184 3.669 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.334 -1.298 2.979 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.719 1.313 3.743 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.455 2.434 3.242 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.256 1.441 3.293 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.759 2.662 3.887 0.00 0.00 O+0 HETATM 46 C UNK 0 0.446 3.143 3.284 0.00 0.00 C+0 HETATM 47 O UNK 0 0.277 4.512 2.908 0.00 0.00 O+0 HETATM 48 C UNK 0 0.027 5.385 4.009 0.00 0.00 C+0 HETATM 49 C UNK 0 0.901 5.098 5.229 0.00 0.00 C+0 HETATM 50 O UNK 0 1.313 6.326 5.844 0.00 0.00 O+0 HETATM 51 C UNK 0 2.124 4.259 4.849 0.00 0.00 C+0 HETATM 52 O UNK 0 2.881 4.086 6.072 0.00 0.00 O+0 HETATM 53 C UNK 0 4.141 3.455 5.870 0.00 0.00 C+0 HETATM 54 C UNK 0 1.649 2.932 4.239 0.00 0.00 C+0 HETATM 55 O UNK 0 2.736 2.313 3.522 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.438 0.200 3.697 0.00 0.00 C+0 HETATM 57 O UNK 0 0.865 0.273 3.071 0.00 0.00 O+0 HETATM 58 C UNK 0 1.204 -3.159 2.549 0.00 0.00 C+0 HETATM 59 O UNK 0 1.300 -2.068 1.609 0.00 0.00 O+0 HETATM 60 C UNK 0 1.785 -4.472 1.985 0.00 0.00 C+0 HETATM 61 O UNK 0 2.657 -5.082 2.960 0.00 0.00 O+0 HETATM 62 C UNK 0 4.033 -4.731 2.775 0.00 0.00 C+0 HETATM 63 O UNK 0 4.220 -3.326 2.899 0.00 0.00 O+0 HETATM 64 C UNK 0 5.586 -2.930 2.725 0.00 0.00 C+0 HETATM 65 C UNK 0 5.632 -1.407 2.801 0.00 0.00 C+0 HETATM 66 C UNK 0 6.479 -3.577 3.794 0.00 0.00 C+0 HETATM 67 O UNK 0 7.857 -3.261 3.579 0.00 0.00 O+0 HETATM 68 C UNK 0 6.304 -5.097 3.761 0.00 0.00 C+0 HETATM 69 O UNK 0 7.046 -5.682 4.844 0.00 0.00 O+0 HETATM 70 C UNK 0 4.829 -5.474 3.863 0.00 0.00 C+0 HETATM 71 O UNK 0 4.709 -6.899 3.735 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.922 -0.814 -0.754 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.551 0.461 -1.298 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.513 1.504 -1.785 0.00 0.00 C+0 HETATM 75 C UNK 0 0.173 2.139 -0.549 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.261 2.637 -2.621 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.242 3.456 -1.753 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.954 4.550 -2.535 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.958 5.503 -3.158 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.605 6.604 -3.981 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.733 6.639 -4.437 0.00 0.00 O+0 HETATM 82 O UNK 0 -1.643 7.566 -4.182 0.00 0.00 O+0 HETATM 83 Na UNK 0 2.961 3.585 6.278 0.00 0.00 Na+1 HETATM 84 H UNK 0 -2.505 9.078 -0.441 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.888 9.097 -2.172 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.787 5.796 0.102 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.071 6.024 0.507 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.262 7.238 0.965 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.290 5.804 -1.740 0.00 0.00 H+0 HETATM 90 H UNK 0 0.186 7.933 -3.227 0.00 0.00 H+0 HETATM 91 H UNK 0 0.248 6.257 -5.319 0.00 0.00 H+0 HETATM 92 H UNK 0 1.119 5.753 -3.851 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.707 3.883 -6.064 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.303 3.661 -5.334 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.846 5.218 -6.032 0.00 0.00 H+0 HETATM 96 H UNK 0 1.619 3.728 -4.300 0.00 0.00 H+0 HETATM 97 H UNK 0 2.292 2.055 -2.440 0.00 0.00 H+0 HETATM 98 H UNK 0 2.119 1.422 -4.073 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.084 0.563 -3.651 0.00 0.00 H+0 HETATM 100 H UNK 0 3.039 0.200 -1.576 0.00 0.00 H+0 HETATM 101 H UNK 0 2.726 -1.458 -1.109 0.00 0.00 H+0 HETATM 102 H UNK 0 1.899 -0.166 -0.276 0.00 0.00 H+0 HETATM 103 H UNK 0 2.609 -0.711 -3.921 0.00 0.00 H+0 HETATM 104 H UNK 0 2.115 -2.273 -3.290 0.00 0.00 H+0 HETATM 105 H UNK 0 1.027 -1.377 -4.354 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.681 -1.744 -2.663 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.315 -3.686 -1.172 0.00 0.00 H+0 HETATM 108 H UNK 0 0.549 -5.021 -4.505 0.00 0.00 H+0 HETATM 109 H UNK 0 1.616 -4.606 -3.157 0.00 0.00 H+0 HETATM 110 H UNK 0 1.416 -6.917 -2.909 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.138 -6.548 -1.318 0.00 0.00 H+0 HETATM 112 H UNK 0 0.308 -8.290 -1.164 0.00 0.00 H+0 HETATM 113 H UNK 0 1.399 -4.954 -0.681 0.00 0.00 H+0 HETATM 114 H UNK 0 1.067 -6.426 1.369 0.00 0.00 H+0 HETATM 115 H UNK 0 0.233 -4.713 4.544 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.975 -5.807 4.676 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.590 -4.781 3.388 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.126 -4.058 4.946 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.942 -3.214 2.144 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.192 -1.184 2.209 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.268 -0.053 2.136 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.824 -0.388 4.743 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.367 0.695 3.429 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.196 -1.476 3.390 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.768 1.356 4.838 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.911 3.220 3.450 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.240 1.571 2.203 0.00 0.00 H+0 HETATM 128 H UNK 0 0.634 2.626 2.338 0.00 0.00 H+0 HETATM 129 H UNK 0 0.182 6.408 3.650 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.033 5.315 4.280 0.00 0.00 H+0 HETATM 131 H UNK 0 0.312 4.567 5.987 0.00 0.00 H+0 HETATM 132 H UNK 0 2.033 6.067 6.454 0.00 0.00 H+0 HETATM 133 H UNK 0 2.759 4.820 4.150 0.00 0.00 H+0 HETATM 134 H UNK 0 4.729 3.577 6.784 0.00 0.00 H+0 HETATM 135 H UNK 0 4.010 2.384 5.699 0.00 0.00 H+0 HETATM 136 H UNK 0 4.688 3.917 5.043 0.00 0.00 H+0 HETATM 137 H UNK 0 1.387 2.233 5.043 0.00 0.00 H+0 HETATM 138 H UNK 0 2.383 1.443 3.229 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.257 0.213 4.778 0.00 0.00 H+0 HETATM 140 H UNK 0 1.090 -0.628 2.739 0.00 0.00 H+0 HETATM 141 H UNK 0 1.798 -2.835 3.412 0.00 0.00 H+0 HETATM 142 H UNK 0 1.046 -2.413 0.725 0.00 0.00 H+0 HETATM 143 H UNK 0 2.355 -4.260 1.073 0.00 0.00 H+0 HETATM 144 H UNK 0 4.341 -5.075 1.778 0.00 0.00 H+0 HETATM 145 H UNK 0 5.919 -3.224 1.721 0.00 0.00 H+0 HETATM 146 H UNK 0 4.968 -0.969 2.048 0.00 0.00 H+0 HETATM 147 H UNK 0 6.644 -1.025 2.635 0.00 0.00 H+0 HETATM 148 H UNK 0 5.277 -1.053 3.775 0.00 0.00 H+0 HETATM 149 H UNK 0 6.212 -3.205 4.791 0.00 0.00 H+0 HETATM 150 H UNK 0 8.349 -3.851 4.186 0.00 0.00 H+0 HETATM 151 H UNK 0 6.746 -5.512 2.846 0.00 0.00 H+0 HETATM 152 H UNK 0 6.748 -6.615 4.875 0.00 0.00 H+0 HETATM 153 H UNK 0 4.447 -5.219 4.859 0.00 0.00 H+0 HETATM 154 H UNK 0 3.749 -7.076 3.655 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.344 -0.596 0.149 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.716 -1.496 -0.428 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.219 0.190 -2.126 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.190 0.887 -0.515 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.568 2.521 0.161 0.00 0.00 H+0 HETATM 160 H UNK 0 0.771 1.430 0.018 0.00 0.00 H+0 HETATM 161 H UNK 0 0.823 2.979 -0.812 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.878 2.123 -3.375 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.005 2.798 -1.324 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.718 3.919 -0.913 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.655 5.083 -1.885 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.575 4.089 -3.314 0.00 0.00 H+0 CONECT 1 2 84 85 CONECT 2 4 1 3 CONECT 3 2 86 87 88 CONECT 4 5 79 2 89 CONECT 5 6 4 82 90 CONECT 6 7 5 91 92 CONECT 7 9 79 6 8 CONECT 8 7 93 94 95 CONECT 9 7 10 76 CONECT 10 11 9 96 CONECT 11 12 10 97 98 CONECT 12 74 11 13 99 CONECT 13 14 15 16 12 CONECT 14 13 100 101 102 CONECT 15 13 103 104 105 CONECT 16 72 17 13 106 CONECT 17 18 16 CONECT 18 17 29 19 107 CONECT 19 18 20 CONECT 20 19 21 108 109 CONECT 21 27 20 22 110 CONECT 22 23 21 CONECT 23 22 24 25 26 CONECT 24 23 CONECT 25 23 CONECT 26 23 CONECT 27 28 21 29 111 CONECT 28 27 112 CONECT 29 30 27 18 113 CONECT 30 29 31 CONECT 31 60 32 30 114 CONECT 32 33 31 CONECT 33 35 32 34 115 CONECT 34 33 116 117 118 CONECT 35 58 33 36 119 CONECT 36 37 35 CONECT 37 56 38 36 120 CONECT 38 37 39 CONECT 39 38 42 40 121 CONECT 40 41 39 122 123 CONECT 41 40 124 CONECT 42 44 39 43 125 CONECT 43 42 126 CONECT 44 42 56 45 127 CONECT 45 46 44 CONECT 46 45 54 47 128 CONECT 47 46 48 CONECT 48 47 49 129 130 CONECT 49 48 51 50 131 CONECT 50 49 132 CONECT 51 54 52 49 133 CONECT 52 51 53 CONECT 53 52 134 135 136 CONECT 54 51 46 55 137 CONECT 55 54 138 CONECT 56 44 37 57 139 CONECT 57 56 140 CONECT 58 60 35 59 141 CONECT 59 58 142 CONECT 60 31 58 61 143 CONECT 61 62 60 CONECT 62 70 63 61 144 CONECT 63 62 64 CONECT 64 63 66 65 145 CONECT 65 64 146 147 148 CONECT 66 68 64 67 149 CONECT 67 66 150 CONECT 68 69 66 70 151 CONECT 69 68 152 CONECT 70 71 68 62 153 CONECT 71 70 154 CONECT 72 16 73 155 156 CONECT 73 72 74 157 158 CONECT 74 12 75 76 73 CONECT 75 74 159 160 161 CONECT 76 77 74 9 162 CONECT 77 76 78 163 164 CONECT 78 79 77 165 166 CONECT 79 78 7 4 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 5 CONECT 84 1 CONECT 85 1 CONECT 86 3 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 8 CONECT 94 8 CONECT 95 8 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 14 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 15 CONECT 105 15 CONECT 106 16 CONECT 107 18 CONECT 108 20 CONECT 109 20 CONECT 110 21 CONECT 111 27 CONECT 112 28 CONECT 113 29 CONECT 114 31 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 34 CONECT 119 35 CONECT 120 37 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 CONECT 128 46 CONECT 129 48 CONECT 130 48 CONECT 131 49 CONECT 132 50 CONECT 133 51 CONECT 134 53 CONECT 135 53 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 62 CONECT 145 64 CONECT 146 65 CONECT 147 65 CONECT 148 65 CONECT 149 66 CONECT 150 67 CONECT 151 68 CONECT 152 69 CONECT 153 70 CONECT 154 71 CONECT 155 72 CONECT 156 72 CONECT 157 73 CONECT 158 73 CONECT 159 75 CONECT 160 75 CONECT 161 75 CONECT 162 76 CONECT 163 77 CONECT 164 77 CONECT 165 78 CONECT 166 78 MASTER 0 0 0 0 0 0 0 0 166 0 348 0 END SMILES for NP0029043 (calcigeroside B)[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])OC(=O)[C@]4(C([H])([H])C6([H])[H])[C@]5([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]3([H])O[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]2([H])O[H])[C@@]1([H])O[H] INCHI for NP0029043 (calcigeroside B)InChI=1S/C54H84O27S.Na/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45;/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68);/q;+1/p-1/t21-,22+,23-,25-,26+,27-,28-,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49-,52+,53-,54-;/m0./s1 3D Structure for NP0029043 (calcigeroside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H83NaO27S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1219.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1218.47401 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | sodium (3S,4S,5S,6R)-5-{[(2S,3R,4S,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1R,4R,5R,8S,10R,14S,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | sodium (3S,4S,5S,6R)-5-{[(2S,3R,4S,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1R,4R,5R,8S,10R,14S,16R,19S)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{5,10}]nonadec-12-en-8-yl]oxy}oxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])C(=C([H])C([H])([H])[C@@]5([H])C4(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])OC(=O)[C@]4(C([H])([H])C6([H])[H])[C@]5([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]3([H])O[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]2([H])O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H84O27S.Na/c1-20(2)31-26-16-53(8)24-10-11-29-51(5,6)30(13-14-52(29,7)23(24)12-15-54(31,53)50(65)75-26)76-48-43(34(59)28(19-71-48)81-82(66,67)68)80-49-44(79-46-36(61)35(60)32(57)21(3)72-46)37(62)40(22(4)73-49)77-47-39(64)42(33(58)27(17-55)74-47)78-45-38(63)41(69-9)25(56)18-70-45;/h10,21-23,25-49,55-64H,1,11-19H2,2-9H3,(H,66,67,68);/q;+1/p-1/t21-,22+,23-,25-,26+,27-,28-,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49-,52+,53-,54-;/m0./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YGLPAJKLZHUQIT-CKVRAUBKSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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