Showing NP-Card for calcigeroside C2 (NP0029044)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:46:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | calcigeroside C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | calcigeroside C2 is found in Pentamera calcigera. calcigeroside C2 was first documented in 2000 (Avilov, S. A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029044 (calcigeroside C2)
Mrv1652306192122463D
183191 0 0 0 0 999 V2000
-8.2862 -1.3858 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3846 -0.7811 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5663 -0.4446 4.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7619 -1.0596 4.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -0.6549 5.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1643 -0.9259 4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -0.1002 3.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8371 1.2703 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 1.9237 3.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4661 3.1755 4.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3771 2.7876 5.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 3.9535 3.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9774 5.2078 4.6892 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1566 5.9907 4.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 4.3377 2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 3.2247 1.5756 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6031 3.7259 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 3.7559 -0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3639 2.5707 -1.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6051 1.3501 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1210 -0.1657 -2.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.6061 -2.9142 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1920 -2.1895 -2.0614 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4798 -1.8797 -2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 -2.0769 -4.3730 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0521 -3.5006 -4.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0996 -1.8383 -6.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 0.0737 -5.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0859 0.6254 -5.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 3.9428 -2.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4549 4.2646 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 4.0492 -1.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4055 5.2680 -2.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9481 5.1715 -3.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 5.3590 -2.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3423 6.6812 -2.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9089 6.9538 -4.3173 S 0 0 1 0 0 6 0 0 0 0 0 0
6.2065 8.3789 -4.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0686 6.0752 -4.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 6.5636 -5.1518 O 0 5 0 0 0 1 0 0 0 0 0 0
5.4731 5.0877 -1.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0173 3.8358 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 3.8218 -0.4218 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2310 2.5280 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 2.3197 1.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3879 2.4725 2.3100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2857 1.4926 1.9058 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7592 0.0330 1.6214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6415 -0.2563 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -0.9666 2.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6497 -0.9312 1.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5656 -2.0434 2.5064 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9061 -3.4166 2.3720 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8528 -3.7584 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 -3.3325 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -4.6047 0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -5.0977 1.7074 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9473 -4.4320 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -6.6194 1.5330 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8067 -7.0181 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9071 -7.3969 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -6.9778 -0.9397 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6589 -7.0822 -1.8775 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5022 -5.8048 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 -7.3530 -3.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 -4.6703 2.8770 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5064 -5.6570 3.2478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8182 -4.9217 3.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4428 -3.4360 3.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2983 -3.1239 4.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -2.3874 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6924 -1.6294 1.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.2879 0.9125 1.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3293 1.0489 2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 0.5115 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 4.9219 -2.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 5.0425 -1.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8561 6.2400 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 2.3085 1.8959 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5912 1.1073 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 -0.2927 2.2773 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3833 -1.0711 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8029 8.5925 9.5299 Na 0 3 0 0 0 15 0 0 0 0 0 0
-7.9598 -2.4274 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2796 -1.3675 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6132 -0.8132 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0668 -2.0901 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7902 0.6264 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3661 -1.0812 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 0.2262 5.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6270 -1.4952 5.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 -0.4378 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 1.2454 3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3683 3.7905 4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 2.1309 5.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 3.3270 3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 4.9347 5.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 5.8518 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 5.5394 5.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 2.6284 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 3.7070 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 2.6563 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 0.6502 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 1.9221 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9091 0.2348 -3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -1.9277 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 -1.7558 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0820 -1.7761 -4.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -3.6740 -5.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 -1.8321 -4.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -1.2485 -7.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 0.4575 -5.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 1.5887 -5.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 3.9757 -3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 3.1410 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 6.1899 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 5.7818 -4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 4.6186 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 5.8871 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5686 5.0650 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 4.5837 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 3.0920 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 2.3341 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 3.4897 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 1.5181 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 1.8905 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 -1.3087 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 0.3298 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -0.0014 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -0.5841 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 0.0329 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -0.9828 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 -1.9815 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -1.8376 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 -4.9420 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 -4.4320 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -3.3879 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -7.0862 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7659 -7.8198 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2932 -7.9214 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9141 -1.8073 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -1.8143 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 -0.0768 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 1.3887 3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 0.0959 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 1.7747 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7873 1.3140 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 0.2948 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7205 -0.3724 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3224 5.2824 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 7.1411 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 6.4219 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 6.0931 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 2.8134 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 1.3269 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2392 0.6707 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -0.4960 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
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42 45 1 6 0 0 0
25 26 1 0 0 0 0
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24 23 1 0 0 0 0
40 38 1 0 0 0 0
38 37 1 0 0 0 0
37 48 1 0 0 0 0
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29117 1 6 0 0 0
24112 1 1 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
26113 1 1 0 0 0
33121 1 6 0 0 0
34122 1 0 0 0 0
31119 1 1 0 0 0
32120 1 0 0 0 0
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11101 1 1 0 0 0
17107 1 6 0 0 0
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13103 1 6 0 0 0
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75165 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
28116 1 0 0 0 0
M CHG 2 45 -1 90 1
M END
3D MOL for NP0029044 (calcigeroside C2)
RDKit 3D
183191 0 0 0 0 0 0 0 0999 V2000
-8.2862 -1.3858 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3846 -0.7811 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2170 -1.0041 2.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5663 -0.4446 4.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7619 -1.0596 4.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -0.6549 5.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 -0.9259 4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -0.1002 3.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8371 1.2703 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 1.9237 3.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4661 3.1755 4.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3771 2.7876 5.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 3.9535 3.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9774 5.2078 4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 5.9907 4.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 4.3377 2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 3.2247 1.5756 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6031 3.7259 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 3.7559 -0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3639 2.5707 -1.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5396 3.9428 -2.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4549 4.2646 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 4.0492 -1.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4055 5.2680 -2.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9481 5.1715 -3.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 5.3590 -2.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3423 6.6812 -2.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9089 6.9538 -4.3173 S 0 0 1 0 0 6 0 0 0 0 0 0
6.2065 8.3789 -4.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2879 0.9125 1.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3293 1.0489 2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 0.5115 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9638 6.1899 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 5.7818 -4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 4.6186 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5686 5.0650 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 4.5837 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 3.0920 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 2.3341 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 3.4897 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 1.5181 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 1.8905 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3444 0.3298 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -0.0014 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -0.5841 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9781 -7.0872 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8995 -6.0561 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2932 -7.9214 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1741 -0.0768 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 1.3887 3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 0.0959 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 1.7747 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7873 1.3140 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 0.2948 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7205 -0.3724 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1532 6.0931 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 25 1 0
42 45 1 6
25 26 1 0
26 29 1 0
24 23 1 0
40 38 1 0
38 37 1 0
37 48 1 0
48 47 1 0
47 46 1 0
35 22 1 0
22 20 1 0
20 19 1 0
19 84 1 0
84 83 1 0
83 35 1 0
19 18 1 0
20 21 1 0
22 23 1 0
46 40 1 0
14 15 1 0
48 49 1 0
37 36 1 0
38 39 1 0
33 34 1 0
31 32 1 0
8 9 1 0
3 88 1 0
88 8 1 0
8 7 1 0
7 6 1 0
6 4 1 0
88 89 1 0
3 2 1 0
11 10 1 0
10 86 1 0
86 17 1 0
17 16 1 0
16 13 1 0
13 11 1 0
17 18 1 0
86 87 1 0
10 9 1 0
2 1 1 0
4 3 1 0
29 31 1 0
41 42 1 0
31 33 1 0
42 43 2 0
33 24 1 0
53 79 1 0
80 81 1 1
55 56 1 0
76 74 1 0
58 57 1 0
57 56 1 0
51 50 1 0
80 82 1 0
51 52 1 0
50 49 1 0
50 80 1 0
53 54 1 6
53 55 1 0
79 78 1 0
78 77 1 0
77 76 2 0
55 76 1 0
80 79 1 0
53 52 1 0
58 74 1 0
74 73 1 0
73 72 1 0
72 71 1 0
58 71 1 0
71 62 1 0
62 61 1 0
61 59 1 0
58 59 1 6
62 64 1 6
64 65 1 0
65 67 1 0
67 68 1 0
68 69 1 0
59 60 2 0
65 66 2 0
68 70 1 0
74 75 1 1
62 63 1 0
71158 1 1
42 44 2 0
27 28 1 0
4 5 1 0
29 30 1 0
26 27 1 0
11 12 1 0
13 14 1 0
40 41 1 0
35 36 1 0
84 85 1 0
5 96 1 0
4 95 1 6
8 99 1 6
6 97 1 0
6 98 1 0
88182 1 6
89183 1 0
3 94 1 1
1 91 1 0
1 92 1 0
1 93 1 0
30118 1 0
29117 1 6
24112 1 1
27114 1 0
27115 1 0
26113 1 1
33121 1 6
34122 1 0
31119 1 1
32120 1 0
12102 1 0
11101 1 1
17107 1 6
14104 1 0
14105 1 0
13103 1 6
86180 1 1
87181 1 0
10100 1 6
40127 1 6
48130 1 1
46128 1 0
46129 1 0
37124 1 6
38125 1 1
39126 1 0
35123 1 6
19108 1 1
20109 1 6
21110 1 0
22111 1 1
85177 1 0
85178 1 0
85179 1 0
84176 1 6
15106 1 0
51132 1 0
51133 1 0
50131 1 1
52134 1 0
52135 1 0
79169 1 1
78167 1 0
78168 1 0
77166 1 0
55139 1 1
57142 1 0
57143 1 0
56140 1 0
56141 1 0
81170 1 0
81171 1 0
81172 1 0
82173 1 0
82174 1 0
82175 1 0
54136 1 0
54137 1 0
54138 1 0
73161 1 0
73162 1 0
72159 1 0
72160 1 0
64147 1 0
64148 1 0
67149 1 0
67150 1 0
68151 1 1
69152 1 0
69153 1 0
69154 1 0
70155 1 0
70156 1 0
70157 1 0
75163 1 0
75164 1 0
75165 1 0
63144 1 0
63145 1 0
63146 1 0
28116 1 0
M CHG 2 45 -1 90 1
M END
3D SDF for NP0029044 (calcigeroside C2)
Mrv1652306192122463D
183191 0 0 0 0 999 V2000
-8.2862 -1.3858 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7619 -1.0596 4.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -0.6549 5.1675 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1643 -0.9259 4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -0.1002 3.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8371 1.2703 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 1.9237 3.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4661 3.1755 4.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3771 2.7876 5.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 3.9535 3.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9774 5.2078 4.6892 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1566 5.9907 4.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 4.3377 2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 3.2247 1.5756 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6031 3.7259 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1210 -0.1657 -2.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1920 -2.1895 -2.0614 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.0118 -1.4445 -5.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.0426 0.0737 -5.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0859 0.6254 -5.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 3.9428 -2.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4549 4.2646 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 4.0492 -1.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4055 5.2680 -2.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9481 5.1715 -3.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 5.3590 -2.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3423 6.6812 -2.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9089 6.9538 -4.3173 S 0 0 1 0 0 6 0 0 0 0 0 0
6.2065 8.3789 -4.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0686 6.0752 -4.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 6.5636 -5.1518 O 0 5 0 0 0 1 0 0 0 0 0 0
5.4731 5.0877 -1.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0173 3.8358 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 3.8218 -0.4218 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2310 2.5280 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 2.3197 1.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3879 2.4725 2.3100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2857 1.4926 1.9058 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7592 0.0330 1.6214 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6415 -0.2563 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8304 -0.9666 2.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6497 -0.9312 1.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.0712 -3.3325 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -4.6047 0.5505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -5.0977 1.7074 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9473 -4.4320 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 -6.6194 1.5330 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8067 -7.0181 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9071 -7.3969 0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4465 -6.9778 -0.9397 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6589 -7.0822 -1.8775 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5022 -5.8048 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 -7.3530 -3.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 -4.6703 2.8770 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5064 -5.6570 3.2478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8182 -4.9217 3.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4428 -3.4360 3.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2983 -3.1239 4.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -2.3874 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6854 -2.6562 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 -1.6294 1.8546 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2328 -0.1753 2.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2879 0.9125 1.6437 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3293 1.0489 2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 0.5115 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 4.9219 -2.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 5.0425 -1.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8561 6.2400 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 2.3085 1.8959 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5912 1.1073 1.0928 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9602 -0.2927 2.2773 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3833 -1.0711 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8029 8.5925 9.5299 Na 0 3 0 0 0 15 0 0 0 0 0 0
-7.9598 -2.4274 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2796 -1.3675 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6132 -0.8132 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0668 -2.0901 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7902 0.6264 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3661 -1.0812 3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 0.2262 5.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6270 -1.4952 5.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9321 -0.4378 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 1.2454 3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3683 3.7905 4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 2.1309 5.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 3.3270 3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 4.9347 5.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 5.8518 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6927 5.5394 5.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5088 2.6284 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 3.7070 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 2.6563 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 0.6502 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 1.9221 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9091 0.2348 -3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1077 -1.9277 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 -1.7558 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1097 -3.2772 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 -2.5278 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 -1.7761 -4.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 -3.6740 -5.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9799 -1.8321 -4.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 -1.2485 -7.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 0.4575 -5.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0697 1.5887 -5.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0267 3.9757 -3.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 3.1410 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9638 6.1899 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 5.7818 -4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3567 4.6186 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2010 5.8871 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5686 5.0650 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3048 4.5837 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3566 3.0920 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 2.3341 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9883 3.4897 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 1.5181 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7693 1.8905 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8155 -1.3087 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 0.3298 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -0.0014 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8180 -0.5841 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 0.0329 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -0.9828 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4880 -1.9815 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -1.8376 3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5754 -4.9420 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 -4.4320 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 -3.3879 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -7.0862 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -7.0872 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7659 -7.8198 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8995 -6.0561 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2932 -7.9214 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9110 -5.6217 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3482 -5.8824 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9099 -4.9297 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 -6.5436 -3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -7.4464 -3.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -8.2866 -3.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2462 -4.4712 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -6.6029 2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -5.9207 4.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 -5.2370 3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -5.1629 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 -3.7764 5.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 -2.0983 4.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2607 -3.2562 5.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -3.6651 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9141 -1.8073 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -1.8143 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 -0.0768 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8606 1.3887 3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 0.0959 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1097 1.7747 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7873 1.3140 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4667 0.2948 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7205 -0.3724 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3224 5.2824 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 7.1411 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 6.4219 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1532 6.0931 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 2.8134 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 1.3269 0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2392 0.6707 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6856 -0.4960 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
24 25 1 0 0 0 0
42 45 1 6 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
24 23 1 0 0 0 0
40 38 1 0 0 0 0
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20 21 1 0 0 0 0
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14 15 1 0 0 0 0
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38 39 1 0 0 0 0
33 34 1 0 0 0 0
31 32 1 0 0 0 0
8 9 1 0 0 0 0
3 88 1 0 0 0 0
88 8 1 0 0 0 0
8 7 1 0 0 0 0
7 6 1 0 0 0 0
6 4 1 0 0 0 0
88 89 1 0 0 0 0
3 2 1 0 0 0 0
11 10 1 0 0 0 0
10 86 1 0 0 0 0
86 17 1 0 0 0 0
17 16 1 0 0 0 0
16 13 1 0 0 0 0
13 11 1 0 0 0 0
17 18 1 0 0 0 0
86 87 1 0 0 0 0
10 9 1 0 0 0 0
2 1 1 0 0 0 0
4 3 1 0 0 0 0
29 31 1 0 0 0 0
41 42 1 0 0 0 0
31 33 1 0 0 0 0
42 43 2 0 0 0 0
33 24 1 0 0 0 0
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55 56 1 0 0 0 0
76 74 1 0 0 0 0
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57 56 1 0 0 0 0
51 50 1 0 0 0 0
80 82 1 0 0 0 0
51 52 1 0 0 0 0
50 49 1 0 0 0 0
50 80 1 0 0 0 0
53 54 1 6 0 0 0
53 55 1 0 0 0 0
79 78 1 0 0 0 0
78 77 1 0 0 0 0
77 76 2 0 0 0 0
55 76 1 0 0 0 0
80 79 1 0 0 0 0
53 52 1 0 0 0 0
58 74 1 0 0 0 0
74 73 1 0 0 0 0
73 72 1 0 0 0 0
72 71 1 0 0 0 0
58 71 1 0 0 0 0
71 62 1 0 0 0 0
62 61 1 0 0 0 0
61 59 1 0 0 0 0
58 59 1 6 0 0 0
62 64 1 6 0 0 0
64 65 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
59 60 2 0 0 0 0
65 66 2 0 0 0 0
68 70 1 0 0 0 0
74 75 1 1 0 0 0
62 63 1 0 0 0 0
71158 1 1 0 0 0
42 44 2 0 0 0 0
27 28 1 0 0 0 0
4 5 1 0 0 0 0
29 30 1 0 0 0 0
26 27 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
40 41 1 0 0 0 0
35 36 1 0 0 0 0
84 85 1 0 0 0 0
5 96 1 0 0 0 0
4 95 1 6 0 0 0
8 99 1 6 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
88182 1 6 0 0 0
89183 1 0 0 0 0
3 94 1 1 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
30118 1 0 0 0 0
29117 1 6 0 0 0
24112 1 1 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
26113 1 1 0 0 0
33121 1 6 0 0 0
34122 1 0 0 0 0
31119 1 1 0 0 0
32120 1 0 0 0 0
12102 1 0 0 0 0
11101 1 1 0 0 0
17107 1 6 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
13103 1 6 0 0 0
86180 1 1 0 0 0
87181 1 0 0 0 0
10100 1 6 0 0 0
40127 1 6 0 0 0
48130 1 1 0 0 0
46128 1 0 0 0 0
46129 1 0 0 0 0
37124 1 6 0 0 0
38125 1 1 0 0 0
39126 1 0 0 0 0
35123 1 6 0 0 0
19108 1 1 0 0 0
20109 1 6 0 0 0
21110 1 0 0 0 0
22111 1 1 0 0 0
85177 1 0 0 0 0
85178 1 0 0 0 0
85179 1 0 0 0 0
84176 1 6 0 0 0
15106 1 0 0 0 0
51132 1 0 0 0 0
51133 1 0 0 0 0
50131 1 1 0 0 0
52134 1 0 0 0 0
52135 1 0 0 0 0
79169 1 1 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
77166 1 0 0 0 0
55139 1 1 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
56140 1 0 0 0 0
56141 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
81172 1 0 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
82175 1 0 0 0 0
54136 1 0 0 0 0
54137 1 0 0 0 0
54138 1 0 0 0 0
73161 1 0 0 0 0
73162 1 0 0 0 0
72159 1 0 0 0 0
72160 1 0 0 0 0
64147 1 0 0 0 0
64148 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
68151 1 1 0 0 0
69152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
70157 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
28116 1 0 0 0 0
M CHG 2 45 -1 90 1
M END
> <DATABASE_ID>
NP0029044
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[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([H])([H])[C@]5([H])[C@](OC(=O)[C@]45C([H])([H])C6([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]4([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])O[H])[C@]3([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/C59H94O29S.Na/c1-24(2)18-26(62)19-58(8)34-13-16-57(7)28-10-11-33-55(4,5)35(14-15-56(33,6)27(28)12-17-59(34,57)54(72)87-58)82-52-47(38(66)32(23-78-52)88-89(73,74)75)86-53-48(85-50-40(68)39(67)36(64)30(20-60)80-50)41(69)44(25(3)79-53)83-51-43(71)46(37(65)31(21-61)81-51)84-49-42(70)45(76-9)29(63)22-77-49;/h10,24-25,27,29-53,60-61,63-71H,11-23H2,1-9H3,(H,73,74,75);/q;+1/p-1/t25-,27+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53+,56-,57+,58+,59-;/m1./s1
> <INCHI_KEY>
WKYKLMMDNBMFMR-DZNLLBKUSA-M
> <FORMULA>
C59H93NaO29S
> <MOLECULAR_WEIGHT>
1321.41
> <EXACT_MASS>
1320.54209243
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
131.2977710968728
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl sulfate
> <ALOGPS_LOGP>
2.25
> <JCHEM_LOGP>
-2.026894415973784
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.767061273148448
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.000051082519186
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6552453107832115
> <JCHEM_POLAR_SURFACE_AREA>
433.86
> <JCHEM_REFRACTIVITY>
296.5749
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e+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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029044 (calcigeroside C2)
RDKit 3D
183191 0 0 0 0 0 0 0 0999 V2000
-8.2862 -1.3858 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3846 -0.7811 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2170 -1.0041 2.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5663 -0.4446 4.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7619 -1.0596 4.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -0.6549 5.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1643 -0.9259 4.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -0.1002 3.3982 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8371 1.2703 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 1.9237 3.3847 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4661 3.1755 4.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3771 2.7876 5.6340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 3.9535 3.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9774 5.2078 4.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 5.9907 4.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3397 4.3377 2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 3.2247 1.5756 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6031 3.7259 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 3.7559 -0.5066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3639 2.5707 -1.4757 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6051 1.3501 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0271 2.5123 -2.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2415 1.8964 -3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0557 0.4772 -3.5497 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1210 -0.1657 -2.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -1.6061 -2.9142 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1920 -2.1895 -2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 -1.8797 -2.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1311 -2.0769 -4.3730 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0521 -3.5006 -4.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -1.4445 -5.1647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0996 -1.8383 -6.5427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 0.0737 -5.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0859 0.6254 -5.7318 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5396 3.9428 -2.4594 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4549 4.2646 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 4.0492 -1.7506 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4055 5.2680 -2.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9481 5.1715 -3.8826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 5.3590 -2.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3423 6.6812 -2.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9089 6.9538 -4.3173 S 0 0 1 0 0 6 0 0 0 0 0 0
6.2065 8.3789 -4.3088 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0686 6.0752 -4.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 6.5636 -5.1518 O 0 0 0 0 0 1 0 0 0 0 0 0
5.4731 5.0877 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0173 3.8358 -0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6060 3.8218 -0.4218 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2310 2.5280 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6332 2.3197 1.4439 C 0 0 1 0 0 0 0 0 0 0 0 0
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40127 1 6
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21110 1 0
22111 1 1
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50131 1 1
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63146 1 0
28116 1 0
M CHG 2 45 -1 90 1
M END
PDB for NP0029044 (calcigeroside C2)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 -8.286 -1.386 0.689 0.00 0.00 C+0 HETATM 2 O UNK 0 -8.385 -0.781 1.974 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.217 -1.004 2.801 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.566 -0.445 4.183 0.00 0.00 C+0 HETATM 5 O UNK 0 -8.762 -1.060 4.679 0.00 0.00 O+0 HETATM 6 C UNK 0 -6.416 -0.655 5.168 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.164 -0.926 4.537 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.908 -0.100 3.398 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.837 1.270 3.805 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.618 1.924 3.385 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.466 3.176 4.258 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.377 2.788 5.634 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.217 3.954 3.832 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.977 5.208 4.689 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.157 5.991 4.868 0.00 0.00 O+0 HETATM 16 O UNK 0 -2.340 4.338 2.458 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.426 3.225 1.576 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.603 3.726 0.248 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.381 3.756 -0.507 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.364 2.571 -1.476 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.605 1.350 -0.746 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.027 2.512 -2.241 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.242 1.896 -3.529 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.056 0.477 -3.550 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.121 -0.166 -2.849 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.054 -1.606 -2.914 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.192 -2.189 -2.061 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.480 -1.880 -2.596 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.131 -2.077 -4.373 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.052 -3.501 -4.474 0.00 0.00 O+0 HETATM 31 C UNK 0 0.012 -1.444 -5.165 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.100 -1.838 -6.543 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.043 0.074 -5.037 0.00 0.00 C+0 HETATM 34 O UNK 0 1.086 0.625 -5.732 0.00 0.00 O+0 HETATM 35 C UNK 0 0.540 3.943 -2.459 0.00 0.00 C+0 HETATM 36 O UNK 0 1.455 4.265 -1.411 0.00 0.00 O+0 HETATM 37 C UNK 0 2.851 4.049 -1.751 0.00 0.00 C+0 HETATM 38 C UNK 0 3.406 5.268 -2.520 0.00 0.00 C+0 HETATM 39 O UNK 0 2.948 5.172 -3.883 0.00 0.00 O+0 HETATM 40 C UNK 0 4.939 5.359 -2.484 0.00 0.00 C+0 HETATM 41 O UNK 0 5.342 6.681 -2.819 0.00 0.00 O+0 HETATM 42 S UNK 0 5.909 6.954 -4.317 0.00 0.00 S+0 HETATM 43 O UNK 0 6.207 8.379 -4.309 0.00 0.00 O+0 HETATM 44 O UNK 0 7.069 6.075 -4.404 0.00 0.00 O+0 HETATM 45 O UNK 0 4.775 6.564 -5.152 0.00 0.00 O-1 HETATM 46 C UNK 0 5.473 5.088 -1.088 0.00 0.00 C+0 HETATM 47 O UNK 0 5.017 3.836 -0.596 0.00 0.00 O+0 HETATM 48 C UNK 0 3.606 3.822 -0.422 0.00 0.00 C+0 HETATM 49 O UNK 0 3.231 2.528 0.084 0.00 0.00 O+0 HETATM 50 C UNK 0 3.633 2.320 1.444 0.00 0.00 C+0 HETATM 51 C UNK 0 2.388 2.473 2.310 0.00 0.00 C+0 HETATM 52 C UNK 0 1.286 1.493 1.906 0.00 0.00 C+0 HETATM 53 C UNK 0 1.759 0.033 1.621 0.00 0.00 C+0 HETATM 54 C UNK 0 1.642 -0.256 0.102 0.00 0.00 C+0 HETATM 55 C UNK 0 0.830 -0.967 2.445 0.00 0.00 C+0 HETATM 56 C UNK 0 -0.650 -0.931 1.970 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.566 -2.043 2.506 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.906 -3.417 2.372 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.853 -3.758 0.883 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.071 -3.333 0.049 0.00 0.00 O+0 HETATM 61 O UNK 0 -1.872 -4.605 0.551 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.564 -5.098 1.707 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.947 -4.432 1.808 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.725 -6.619 1.533 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.807 -7.018 0.540 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.907 -7.397 0.944 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.446 -6.978 -0.940 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.659 -7.082 -1.878 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.502 -5.805 -1.846 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.189 -7.353 -3.308 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.654 -4.670 2.877 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.506 -5.657 3.248 0.00 0.00 C+0 HETATM 73 C UNK 0 0.818 -4.922 3.007 0.00 0.00 C+0 HETATM 74 C UNK 0 0.443 -3.436 3.129 0.00 0.00 C+0 HETATM 75 C UNK 0 0.298 -3.124 4.652 0.00 0.00 C+0 HETATM 76 C UNK 0 1.399 -2.387 2.573 0.00 0.00 C+0 HETATM 77 C UNK 0 2.685 -2.656 2.283 0.00 0.00 C+0 HETATM 78 C UNK 0 3.692 -1.629 1.855 0.00 0.00 C+0 HETATM 79 C UNK 0 3.233 -0.175 2.105 0.00 0.00 C+0 HETATM 80 C UNK 0 4.288 0.913 1.644 0.00 0.00 C+0 HETATM 81 C UNK 0 5.329 1.049 2.794 0.00 0.00 C+0 HETATM 82 C UNK 0 5.100 0.511 0.392 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.504 4.922 -2.519 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.314 5.043 -1.345 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.856 6.240 -0.517 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.631 2.309 1.896 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.591 1.107 1.093 0.00 0.00 O+0 HETATM 88 C UNK 0 -5.960 -0.293 2.277 0.00 0.00 C+0 HETATM 89 O UNK 0 -5.383 -1.071 1.209 0.00 0.00 O+0 HETATM 90 Na UNK 0 3.803 8.592 9.530 0.00 0.00 Na+1 HETATM 91 H UNK 0 -7.960 -2.427 0.764 0.00 0.00 H+0 HETATM 92 H UNK 0 -9.280 -1.367 0.232 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.613 -0.813 0.046 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.067 -2.090 2.866 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.790 0.626 4.101 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.366 -1.081 3.909 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.305 0.226 5.811 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.627 -1.495 5.838 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.932 -0.438 3.039 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.782 1.245 3.605 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.368 3.791 4.151 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.091 2.131 5.766 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.321 3.327 3.934 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.603 4.935 5.682 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.233 5.852 4.210 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.693 5.539 5.544 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.509 2.628 1.648 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.518 3.707 0.169 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.206 2.656 -2.175 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.613 0.650 -1.439 0.00 0.00 H+0 HETATM 111 H UNK 0 0.711 1.922 -1.688 0.00 0.00 H+0 HETATM 112 H UNK 0 0.909 0.235 -3.086 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.108 -1.928 -2.459 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.162 -1.756 -1.057 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.110 -3.277 -1.973 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.652 -2.528 -3.302 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.082 -1.776 -4.830 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.847 -3.674 -5.417 0.00 0.00 H+0 HETATM 119 H UNK 0 0.980 -1.832 -4.824 0.00 0.00 H+0 HETATM 120 H UNK 0 0.521 -1.248 -7.020 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.936 0.458 -5.546 0.00 0.00 H+0 HETATM 122 H UNK 0 1.070 1.589 -5.555 0.00 0.00 H+0 HETATM 123 H UNK 0 1.027 3.976 -3.436 0.00 0.00 H+0 HETATM 124 H UNK 0 2.929 3.141 -2.364 0.00 0.00 H+0 HETATM 125 H UNK 0 2.964 6.190 -2.122 0.00 0.00 H+0 HETATM 126 H UNK 0 3.501 5.782 -4.437 0.00 0.00 H+0 HETATM 127 H UNK 0 5.357 4.619 -3.178 0.00 0.00 H+0 HETATM 128 H UNK 0 5.201 5.887 -0.387 0.00 0.00 H+0 HETATM 129 H UNK 0 6.569 5.065 -1.110 0.00 0.00 H+0 HETATM 130 H UNK 0 3.305 4.584 0.310 0.00 0.00 H+0 HETATM 131 H UNK 0 4.357 3.092 1.737 0.00 0.00 H+0 HETATM 132 H UNK 0 2.640 2.334 3.368 0.00 0.00 H+0 HETATM 133 H UNK 0 1.988 3.490 2.214 0.00 0.00 H+0 HETATM 134 H UNK 0 0.541 1.518 2.710 0.00 0.00 H+0 HETATM 135 H UNK 0 0.769 1.891 1.025 0.00 0.00 H+0 HETATM 136 H UNK 0 1.815 -1.309 -0.139 0.00 0.00 H+0 HETATM 137 H UNK 0 2.344 0.330 -0.488 0.00 0.00 H+0 HETATM 138 H UNK 0 0.653 -0.001 -0.286 0.00 0.00 H+0 HETATM 139 H UNK 0 0.818 -0.584 3.477 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.097 0.033 2.236 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.704 -0.983 0.881 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.488 -1.982 1.924 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.840 -1.838 3.546 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.575 -4.942 2.546 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.461 -4.432 0.841 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.898 -3.388 2.113 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.804 -7.086 1.167 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.978 -7.087 2.492 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.766 -7.820 -1.114 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.900 -6.056 -1.156 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.293 -7.921 -1.566 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.911 -5.622 -0.848 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.348 -5.882 -2.538 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.910 -4.930 -2.135 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.550 -6.544 -3.677 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.043 -7.446 -3.987 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.619 -8.287 -3.361 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.246 -4.471 3.779 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.503 -6.603 2.706 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.597 -5.921 4.309 0.00 0.00 H+0 HETATM 161 H UNK 0 1.583 -5.237 3.725 0.00 0.00 H+0 HETATM 162 H UNK 0 1.193 -5.163 2.005 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.422 -3.776 5.155 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.027 -2.098 4.850 0.00 0.00 H+0 HETATM 165 H UNK 0 1.261 -3.256 5.162 0.00 0.00 H+0 HETATM 166 H UNK 0 3.077 -3.665 2.380 0.00 0.00 H+0 HETATM 167 H UNK 0 3.914 -1.807 0.797 0.00 0.00 H+0 HETATM 168 H UNK 0 4.619 -1.814 2.410 0.00 0.00 H+0 HETATM 169 H UNK 0 3.174 -0.077 3.202 0.00 0.00 H+0 HETATM 170 H UNK 0 4.861 1.389 3.724 0.00 0.00 H+0 HETATM 171 H UNK 0 5.828 0.096 3.001 0.00 0.00 H+0 HETATM 172 H UNK 0 6.110 1.775 2.536 0.00 0.00 H+0 HETATM 173 H UNK 0 5.787 1.314 0.101 0.00 0.00 H+0 HETATM 174 H UNK 0 4.467 0.295 -0.471 0.00 0.00 H+0 HETATM 175 H UNK 0 5.721 -0.372 0.577 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.322 5.282 -1.705 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.821 7.141 -1.138 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.533 6.422 0.324 0.00 0.00 H+0 HETATM 179 H UNK 0 0.153 6.093 -0.120 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.572 2.813 1.648 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.055 1.327 0.292 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.239 0.671 1.834 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.686 -0.496 0.823 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 3 1 CONECT 3 88 2 4 94 CONECT 4 6 3 5 95 CONECT 5 4 96 CONECT 6 7 4 97 98 CONECT 7 8 6 CONECT 8 9 88 7 99 CONECT 9 8 10 CONECT 10 11 86 9 100 CONECT 11 10 13 12 101 CONECT 12 11 102 CONECT 13 16 11 14 103 CONECT 14 15 13 104 105 CONECT 15 14 106 CONECT 16 17 13 CONECT 17 86 16 18 107 CONECT 18 19 17 CONECT 19 20 84 18 108 CONECT 20 22 19 21 109 CONECT 21 20 110 CONECT 22 35 20 23 111 CONECT 23 24 22 CONECT 24 25 23 33 112 CONECT 25 24 26 CONECT 26 25 29 27 113 CONECT 27 28 26 114 115 CONECT 28 27 116 CONECT 29 26 31 30 117 CONECT 30 29 118 CONECT 31 32 29 33 119 CONECT 32 31 120 CONECT 33 34 31 24 121 CONECT 34 33 122 CONECT 35 22 83 36 123 CONECT 36 37 35 CONECT 37 38 48 36 124 CONECT 38 40 37 39 125 CONECT 39 38 126 CONECT 40 38 46 41 127 CONECT 41 42 40 CONECT 42 45 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 42 CONECT 46 47 40 128 129 CONECT 47 48 46 CONECT 48 37 47 49 130 CONECT 49 48 50 CONECT 50 51 49 80 131 CONECT 51 50 52 132 133 CONECT 52 51 53 134 135 CONECT 53 79 54 55 52 CONECT 54 53 136 137 138 CONECT 55 56 53 76 139 CONECT 56 55 57 140 141 CONECT 57 58 56 142 143 CONECT 58 57 74 71 59 CONECT 59 61 58 60 CONECT 60 59 CONECT 61 62 59 CONECT 62 71 61 64 63 CONECT 63 62 144 145 146 CONECT 64 62 65 147 148 CONECT 65 64 67 66 CONECT 66 65 CONECT 67 65 68 149 150 CONECT 68 67 69 70 151 CONECT 69 68 152 153 154 CONECT 70 68 155 156 157 CONECT 71 72 58 62 158 CONECT 72 73 71 159 160 CONECT 73 74 72 161 162 CONECT 74 76 58 73 75 CONECT 75 74 163 164 165 CONECT 76 74 77 55 CONECT 77 78 76 166 CONECT 78 79 77 167 168 CONECT 79 53 78 80 169 CONECT 80 81 82 50 79 CONECT 81 80 170 171 172 CONECT 82 80 173 174 175 CONECT 83 84 35 CONECT 84 19 83 85 176 CONECT 85 84 177 178 179 CONECT 86 10 17 87 180 CONECT 87 86 181 CONECT 88 3 8 89 182 CONECT 89 88 183 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 3 CONECT 95 4 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 8 CONECT 100 10 CONECT 101 11 CONECT 102 12 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 15 CONECT 107 17 CONECT 108 19 CONECT 109 20 CONECT 110 21 CONECT 111 22 CONECT 112 24 CONECT 113 26 CONECT 114 27 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 34 CONECT 123 35 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 46 CONECT 129 46 CONECT 130 48 CONECT 131 50 CONECT 132 51 CONECT 133 51 CONECT 134 52 CONECT 135 52 CONECT 136 54 CONECT 137 54 CONECT 138 54 CONECT 139 55 CONECT 140 56 CONECT 141 56 CONECT 142 57 CONECT 143 57 CONECT 144 63 CONECT 145 63 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 67 CONECT 150 67 CONECT 151 68 CONECT 152 69 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 70 CONECT 158 71 CONECT 159 72 CONECT 160 72 CONECT 161 73 CONECT 162 73 CONECT 163 75 CONECT 164 75 CONECT 165 75 CONECT 166 77 CONECT 167 78 CONECT 168 78 CONECT 169 79 CONECT 170 81 CONECT 171 81 CONECT 172 81 CONECT 173 82 CONECT 174 82 CONECT 175 82 CONECT 176 84 CONECT 177 85 CONECT 178 85 CONECT 179 85 CONECT 180 86 CONECT 181 87 CONECT 182 88 CONECT 183 89 MASTER 0 0 0 0 0 0 0 0 183 0 382 0 END SMILES for NP0029044 (calcigeroside C2)[Na+].[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[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([H])([H])[C@]5([H])[C@](OC(=O)[C@]45C([H])([H])C6([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]4([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])O[H])[C@]3([H])O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0029044 (calcigeroside C2)InChI=1S/C59H94O29S.Na/c1-24(2)18-26(62)19-58(8)34-13-16-57(7)28-10-11-33-55(4,5)35(14-15-56(33,6)27(28)12-17-59(34,57)54(72)87-58)82-52-47(38(66)32(23-78-52)88-89(73,74)75)86-53-48(85-50-40(68)39(67)36(64)30(20-60)80-50)41(69)44(25(3)79-53)83-51-43(71)46(37(65)31(21-61)81-51)84-49-42(70)45(76-9)29(63)22-77-49;/h10,24-25,27,29-53,60-61,63-71H,11-23H2,1-9H3,(H,73,74,75);/q;+1/p-1/t25-,27+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53+,56-,57+,58+,59-;/m1./s1 3D Structure for NP0029044 (calcigeroside C2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H93NaO29S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1321.4100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1320.54209 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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-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-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-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@]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([H])([H])[C@]5([H])[C@](OC(=O)[C@]45C([H])([H])C6([H])[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S]([O-])(=O)=O)[C@@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]4([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])O[H])[C@]3([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/C59H94O29S.Na/c1-24(2)18-26(62)19-58(8)34-13-16-57(7)28-10-11-33-55(4,5)35(14-15-56(33,6)27(28)12-17-59(34,57)54(72)87-58)82-52-47(38(66)32(23-78-52)88-89(73,74)75)86-53-48(85-50-40(68)39(67)36(64)30(20-60)80-50)41(69)44(25(3)79-53)83-51-43(71)46(37(65)31(21-61)81-51)84-49-42(70)45(76-9)29(63)22-77-49;/h10,24-25,27,29-53,60-61,63-71H,11-23H2,1-9H3,(H,73,74,75);/q;+1/p-1/t25-,27+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53+,56-,57+,58+,59-;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WKYKLMMDNBMFMR-DZNLLBKUSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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