Showing NP-Card for astrosterioside C (NP0043690)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 01:01:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0043690 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | astrosterioside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | astrosterioside C is found in Astropecten monacanthus. astrosterioside C was first documented in 2013 (Thao, N. P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0043690 (astrosterioside C)
Mrv1652306212103013D
175183 0 0 0 0 999 V2000
11.1793 -3.2153 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5744 -2.8924 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2979 -2.5722 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0539 -2.9664 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5415 -2.8996 2.0925 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1970 -2.1566 2.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8878 -2.0251 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8734 -0.9495 0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4751 -1.3559 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3783 -0.3941 0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1532 -0.9473 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 0.0113 1.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7878 0.5915 2.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -0.2082 3.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0833 -0.2382 4.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -1.6125 3.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9530 -2.2812 4.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -1.4391 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2411 -2.6687 2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3138 -2.4067 3.4369 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.5331 1.4071 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9001 3.6944 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 3.9157 1.6018 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1285 4.6544 2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 3.1287 0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8507 4.1145 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 3.6724 0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2006 3.8205 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 4.7257 1.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6076 3.9228 0.9553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9196 3.2734 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 5.5545 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0402 6.1300 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 4.5639 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1241 3.8475 -1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 2.2110 -0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3889 1.2791 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 -4.0500 1.5343 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7019 -3.8657 1.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3406 -3.5695 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -4.7322 -0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8411 -5.1987 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -4.5058 -1.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3640 -4.3079 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -3.1770 -2.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6175 -2.6335 -2.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6293 -4.3958 -2.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1209 -0.6647 1.4106 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1746 0.3113 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -0.3352 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2129 0.4636 -1.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1909 0.4692 -3.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2150 1.3649 -4.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 1.0970 -3.8151 S 0 0 1 0 0 6 0 0 0 0 0 0
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-0.6916 1.9415 -2.6603 O 0 5 0 0 0 1 0 0 0 0 0 0
3.5312 0.9234 -4.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7042 0.1398 -3.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7743 0.1665 -1.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0881 1.6223 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -0.7281 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8945 -1.2670 -2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0718 -2.0506 -1.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2718 -1.8451 -0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9067 -0.4565 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -8.1712 7.9609 Na 0 3 0 0 0 15 0 0 0 0 0 0
10.6394 -4.0428 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2200 -3.5236 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1475 -2.3334 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7601 -3.9475 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2292 -2.3811 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4105 -3.9133 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2899 -1.1759 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -2.7122 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 -3.0018 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -0.0041 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 -2.3699 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 -1.4240 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 0.5967 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 0.8388 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 0.3444 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -0.6890 5.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 -0.8057 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4854 0.7763 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -2.2494 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 -2.9978 4.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 -0.9073 3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4642 -1.3409 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2003 -2.1874 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9041 -1.8621 -3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5677 -0.0106 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9705 -0.7423 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.6404 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 2.2417 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4188 4.4065 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 4.2352 3.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 2.9891 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 4.6465 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2911 4.9866 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 2.5537 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 2.6213 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 5.3611 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 4.5763 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 3.1415 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 2.5945 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 6.3596 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 5.4910 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 5.0594 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 3.1770 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 2.8045 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.6942 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4815 -5.4276 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1498 -3.6719 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2233 1.4900 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6659 1.9998 -3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 0.8049 -5.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6228 -0.8992 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 0.5487 -3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 1.7290 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 2.3319 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 1.9621 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 -1.1280 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9091 -3.1095 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9705 -1.7416 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2988 0.3642 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8863 -0.3771 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0573 -0.2654 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 78 -1 88 1
M END
3D MOL for NP0043690 (astrosterioside C)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
11.1793 -3.2153 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5744 -2.8924 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2979 -2.5722 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0539 -2.9664 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5415 -2.8996 2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1970 -2.1566 2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8878 -2.0251 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8734 -0.9495 0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4751 -1.3559 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.3941 0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1532 -0.9473 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 0.0113 1.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7878 0.5915 2.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -0.2082 3.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0833 -0.2382 4.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -1.6125 3.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9530 -2.2812 4.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -1.4391 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.2411 -2.6687 2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3138 -2.4067 3.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 -2.7837 2.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.6996 -1.4534 0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.6846 -3.7720 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1458 -1.2529 -2.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2006 3.8205 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 4.7257 1.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6076 3.9228 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 3.2734 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 5.5545 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0402 6.1300 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 4.5639 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1241 3.8475 -1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8411 -5.1987 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -4.5058 -1.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3950 -0.3352 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2129 0.4636 -1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7743 0.1665 -1.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0881 1.6223 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -0.7281 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8945 -1.2670 -2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0718 -2.0506 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6394 -4.0428 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0572 0.3444 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3775 5.3611 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 4.5763 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 3.1415 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 2.5945 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 6.3596 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 5.4910 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 5.0594 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 3.1770 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 2.8045 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.6942 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -4.2846 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3758 -5.1829 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1498 -3.6719 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 -3.8559 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -5.2679 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6228 -0.8992 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 0.5487 -3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 1.7290 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 2.3319 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 1.9621 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 -1.1280 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2988 0.3642 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8863 -0.3771 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0573 -0.2654 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0
13 12 1 0
16 17 1 0
18 19 1 0
69 70 1 0
34 32 1 0
32 30 1 0
30 27 1 0
27 26 1 0
26 25 1 0
30 31 1 0
32 33 1 0
34 35 1 0
36 53 1 0
53 42 1 0
42 40 1 0
40 38 1 0
38 37 1 0
37 36 1 0
40 41 1 0
42 43 1 0
53 54 1 0
59 58 1 0
79 73 1 0
67 65 1 0
65 63 1 0
63 61 1 0
79 80 1 0
73 72 1 0
72 71 1 0
81 80 1 0
81 71 1 0
61 60 1 0
60 59 1 0
63 64 1 0
65 66 1 0
81 83 1 0
71 10 1 0
10 9 1 0
9 8 1 0
83 8 1 0
67 68 1 0
49 51 1 0
20 57 1 0
83 84 2 0
8 7 1 0
86 85 1 0
85 84 1 0
86 7 1 0
57 55 1 0
55 23 1 0
23 22 1 0
22 21 1 0
21 20 1 0
7 6 1 0
6 5 1 0
5 4 1 0
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23 24 1 0
81 82 1 6
55 56 1 0
8 98 1 1
57 58 1 0
86 87 1 6
51 44 1 0
71159 1 6
10 11 1 0
44 45 1 0
7 97 1 6
45 46 1 0
4 92 1 6
46 49 1 0
4 2 1 0
49 50 1 0
2 1 1 0
51 52 1 0
74 75 1 0
44 43 1 0
75 78 1 1
59 67 1 0
75 76 2 0
25 34 1 0
75 77 2 0
12 69 1 0
28 29 1 0
69 18 1 0
46 47 1 0
18 16 1 0
47 48 1 0
16 14 1 0
2 3 2 0
61 62 1 0
27 28 1 0
25 24 1 0
20 19 1 0
14 15 1 0
12 11 1 0
38 39 1 0
36 35 1 0
49137 1 1
51139 1 6
44132 1 6
46133 1 1
50138 1 0
52140 1 0
66154 1 0
59146 1 1
63151 1 1
64152 1 0
65153 1 6
67155 1 1
68156 1 0
62148 1 0
62149 1 0
62150 1 0
61147 1 6
25114 1 1
30119 1 1
31120 1 0
32121 1 6
33122 1 0
34123 1 6
28116 1 0
28117 1 0
27115 1 1
20110 1 6
23113 1 1
55143 1 6
56144 1 0
57145 1 1
22111 1 0
22112 1 0
12102 1 6
16107 1 6
17108 1 0
18109 1 1
69157 1 6
70158 1 0
15104 1 0
15105 1 0
15106 1 0
14103 1 1
36124 1 1
40129 1 6
41130 1 0
42131 1 1
53141 1 6
54142 1 0
39126 1 0
39127 1 0
39128 1 0
38125 1 1
79163 1 0
79164 1 0
73162 1 6
72160 1 0
72161 1 0
80165 1 0
80166 1 0
10101 1 1
9 99 1 0
9100 1 0
85171 1 0
85172 1 0
84170 1 0
6 95 1 0
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5 93 1 0
5 94 1 0
82167 1 0
82168 1 0
82169 1 0
87173 1 0
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87175 1 0
1 89 1 0
1 90 1 0
1 91 1 0
29118 1 0
47134 1 0
47135 1 0
48136 1 0
M CHG 2 78 -1 88 1
M END
3D SDF for NP0043690 (astrosterioside C)
Mrv1652306212103013D
175183 0 0 0 0 999 V2000
11.1793 -3.2153 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5744 -2.8924 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2979 -2.5722 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0539 -2.9664 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5415 -2.8996 2.0925 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1970 -2.1566 2.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8878 -2.0251 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8734 -0.9495 0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4751 -1.3559 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3783 -0.3941 0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1532 -0.9473 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 0.0113 1.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7878 0.5915 2.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -0.2082 3.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0833 -0.2382 4.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -1.6125 3.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9530 -2.2812 4.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -1.4391 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8220 -2.7488 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -2.6687 2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9119 -2.6755 3.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 -2.4067 3.4369 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9314 -2.7837 2.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6973 -1.6905 1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6996 -1.4534 0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.3490 -2.4406 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6846 -3.7720 -1.8839 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9289 -3.7142 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1458 -1.2529 -2.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6786 -1.5430 -3.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 -0.8787 -2.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0312 -1.9688 -2.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -0.5748 -0.9231 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3111 0.8196 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 1.4071 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4393 2.2368 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 2.9531 2.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9001 3.6944 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 3.9157 1.6018 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1285 4.6544 2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 3.1287 0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8507 4.1145 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 3.6724 0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2006 3.8205 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 4.7257 1.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6076 3.9228 0.9553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9196 3.2734 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 5.5545 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0402 6.1300 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 4.5639 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1241 3.8475 -1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 2.2110 -0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3889 1.2791 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 -4.0500 1.5343 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.7019 -3.8657 1.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3406 -3.5695 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -4.7322 -0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8411 -5.1987 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -4.5058 -1.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3640 -4.3079 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -3.1770 -2.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6175 -2.6335 -2.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 -3.3901 -2.8535 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3810 -2.1373 -3.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 -4.3958 -2.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7167 -5.5944 -2.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 -0.6647 1.4106 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1746 0.3113 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -0.3352 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2129 0.4636 -1.9758 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1909 0.4692 -3.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2150 1.3649 -4.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 1.0970 -3.8151 S 0 0 1 0 0 6 0 0 0 0 0 0
-0.9758 1.5364 -5.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -0.3360 -3.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 1.9415 -2.6603 O 0 5 0 0 0 1 0 0 0 0 0 0
3.5312 0.9234 -4.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7042 0.1398 -3.5013 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7743 0.1665 -1.9454 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0881 1.6223 -1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9069 -0.7281 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8945 -1.2670 -2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0718 -2.0506 -1.5992 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2718 -1.8451 -0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9067 -0.4565 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -8.1712 7.9609 Na 0 3 0 0 0 15 0 0 0 0 0 0
10.6394 -4.0428 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2200 -3.5236 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1475 -2.3334 -1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7601 -3.9475 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2292 -2.3811 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4105 -3.9133 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2899 -1.1759 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -2.7122 2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4862 -3.0018 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -0.0041 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2325 -2.3699 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 -1.4240 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 0.5967 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 0.8388 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 0.3444 4.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 -0.6890 5.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7980 -0.8057 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4854 0.7763 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -2.2494 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 -2.9978 4.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 -0.9073 3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 -1.7352 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4642 -1.3409 3.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8059 -2.9716 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 -2.9284 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5098 -0.9090 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2003 -2.1874 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8977 -4.0661 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7513 -4.5726 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8481 -2.9552 -3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7013 -0.3877 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9041 -1.8621 -3.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5677 -0.0106 -2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0598 -1.7897 -3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9705 -0.7423 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 0.6404 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 2.2417 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4188 4.4065 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 4.2352 3.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6578 2.9891 3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 4.6465 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2911 4.9866 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1084 2.5537 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4469 2.6213 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 5.3611 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4506 4.5763 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 3.1415 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 2.5945 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2571 6.3596 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 5.4910 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 5.0594 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 3.1770 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 2.8045 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.6942 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -4.2846 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4815 -5.4276 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1754 -4.7709 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8181 -5.5471 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3758 -5.1829 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1498 -3.6719 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1777 -3.8559 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -5.2679 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5465 -2.4366 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -1.7603 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 -3.7291 -3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -1.4703 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6446 -3.9881 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -5.3239 -3.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3088 -1.3406 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3994 0.4706 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2474 -1.3676 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 0.0304 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 1.4900 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 -0.5389 -3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6659 1.9998 -3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 0.8049 -5.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6228 -0.8992 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 0.5487 -3.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1852 1.7290 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3169 2.3319 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0351 1.9621 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9130 -1.1280 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9091 -3.1095 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9705 -1.7416 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2988 0.3642 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8863 -0.3771 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0573 -0.2654 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
69 70 1 0 0 0 0
34 32 1 0 0 0 0
32 30 1 0 0 0 0
30 27 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
36 53 1 0 0 0 0
53 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 37 1 0 0 0 0
37 36 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
53 54 1 0 0 0 0
59 58 1 0 0 0 0
79 73 1 0 0 0 0
67 65 1 0 0 0 0
65 63 1 0 0 0 0
63 61 1 0 0 0 0
79 80 1 0 0 0 0
73 72 1 0 0 0 0
72 71 1 0 0 0 0
81 80 1 0 0 0 0
81 71 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
81 83 1 0 0 0 0
71 10 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
83 8 1 0 0 0 0
67 68 1 0 0 0 0
49 51 1 0 0 0 0
20 57 1 0 0 0 0
83 84 2 0 0 0 0
8 7 1 0 0 0 0
86 85 1 0 0 0 0
85 84 1 0 0 0 0
86 7 1 0 0 0 0
57 55 1 0 0 0 0
55 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 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
4 86 1 0 0 0 0
73 74 1 0 0 0 0
23 24 1 0 0 0 0
81 82 1 6 0 0 0
55 56 1 0 0 0 0
8 98 1 1 0 0 0
57 58 1 0 0 0 0
86 87 1 6 0 0 0
51 44 1 0 0 0 0
71159 1 6 0 0 0
10 11 1 0 0 0 0
44 45 1 0 0 0 0
7 97 1 6 0 0 0
45 46 1 0 0 0 0
4 92 1 6 0 0 0
46 49 1 0 0 0 0
4 2 1 0 0 0 0
49 50 1 0 0 0 0
2 1 1 0 0 0 0
51 52 1 0 0 0 0
74 75 1 0 0 0 0
44 43 1 0 0 0 0
75 78 1 1 0 0 0
59 67 1 0 0 0 0
75 76 2 0 0 0 0
25 34 1 0 0 0 0
75 77 2 0 0 0 0
12 69 1 0 0 0 0
28 29 1 0 0 0 0
69 18 1 0 0 0 0
46 47 1 0 0 0 0
18 16 1 0 0 0 0
47 48 1 0 0 0 0
16 14 1 0 0 0 0
2 3 2 0 0 0 0
61 62 1 0 0 0 0
27 28 1 0 0 0 0
25 24 1 0 0 0 0
20 19 1 0 0 0 0
14 15 1 0 0 0 0
12 11 1 0 0 0 0
38 39 1 0 0 0 0
36 35 1 0 0 0 0
49137 1 1 0 0 0
51139 1 6 0 0 0
44132 1 6 0 0 0
46133 1 1 0 0 0
50138 1 0 0 0 0
52140 1 0 0 0 0
66154 1 0 0 0 0
59146 1 1 0 0 0
63151 1 1 0 0 0
64152 1 0 0 0 0
65153 1 6 0 0 0
67155 1 1 0 0 0
68156 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
61147 1 6 0 0 0
25114 1 1 0 0 0
30119 1 1 0 0 0
31120 1 0 0 0 0
32121 1 6 0 0 0
33122 1 0 0 0 0
34123 1 6 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
27115 1 1 0 0 0
20110 1 6 0 0 0
23113 1 1 0 0 0
55143 1 6 0 0 0
56144 1 0 0 0 0
57145 1 1 0 0 0
22111 1 0 0 0 0
22112 1 0 0 0 0
12102 1 6 0 0 0
16107 1 6 0 0 0
17108 1 0 0 0 0
18109 1 1 0 0 0
69157 1 6 0 0 0
70158 1 0 0 0 0
15104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
14103 1 1 0 0 0
36124 1 1 0 0 0
40129 1 6 0 0 0
41130 1 0 0 0 0
42131 1 1 0 0 0
53141 1 6 0 0 0
54142 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
39128 1 0 0 0 0
38125 1 1 0 0 0
79163 1 0 0 0 0
79164 1 0 0 0 0
73162 1 6 0 0 0
72160 1 0 0 0 0
72161 1 0 0 0 0
80165 1 0 0 0 0
80166 1 0 0 0 0
10101 1 1 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
85171 1 0 0 0 0
85172 1 0 0 0 0
84170 1 0 0 0 0
6 95 1 0 0 0 0
6 96 1 0 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
82167 1 0 0 0 0
82168 1 0 0 0 0
82169 1 0 0 0 0
87173 1 0 0 0 0
87174 1 0 0 0 0
87175 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
29118 1 0 0 0 0
47134 1 0 0 0 0
47135 1 0 0 0 0
48136 1 0 0 0 0
M CHG 2 78 -1 88 1
M END
> <DATABASE_ID>
NP0043690
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])[C@]7([H])C(=C([H])C([H])([H])[C@]8(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]78[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]67[H])O[C@]([H])(C([H])([H])[H])[C@@]5([H])O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H88O31S.Na/c1-18(58)24-7-8-25-23-14-28(27-13-22(86-87(71,72)73)9-11-55(27,6)26(23)10-12-54(24,25)5)78-50-42(69)45(34(61)20(3)76-50)83-52-46(84-48-41(68)38(65)32(59)19(2)75-48)37(64)31(17-74-52)81-53-47(39(66)35(62)29(15-56)80-53)85-51-43(70)44(33(60)21(4)77-51)82-49-40(67)36(63)30(16-57)79-49;/h10,19-25,27-53,56-57,59-70H,7-9,11-17H2,1-6H3,(H,71,72,73);/q;+1/p-1/t19-,20-,21-,22+,23+,24-,25+,27-,28+,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+,54-,55-;/m1./s1
> <INCHI_KEY>
VHWNTAMECVIWOJ-QXRHHBNCSA-M
> <FORMULA>
C55H87NaO31S
> <MOLECULAR_WEIGHT>
1299.32
> <EXACT_MASS>
1298.48497148
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
175
> <JCHEM_AVERAGE_POLARIZABILITY>
125.98754569679848
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sodium (2S,5S,7S,8S,10S,11S,14S,15S)-14-acetyl-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate
> <ALOGPS_LOGP>
0.46
> <JCHEM_LOGP>
-3.896034666333337
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.690412492327935
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663087858578
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6792661605313626
> <JCHEM_POLAR_SURFACE_AREA>
477.4800000000001
> <JCHEM_REFRACTIVITY>
282.1430000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sodium (2S,5S,7S,8S,10S,11S,14S,15S)-14-acetyl-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0043690 (astrosterioside C)
RDKit 3D
175183 0 0 0 0 0 0 0 0999 V2000
11.1793 -3.2153 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5744 -2.8924 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2979 -2.5722 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0539 -2.9664 0.6330 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5415 -2.8996 2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1970 -2.1566 2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8878 -2.0251 0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8734 -0.9495 0.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4751 -1.3559 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.3941 0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1532 -0.9473 0.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 0.0113 1.2185 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7878 0.5915 2.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -0.2082 3.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0833 -0.2382 4.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -1.6125 3.3981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9530 -2.2812 4.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -1.4391 2.7338 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8220 -2.7488 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -2.6687 2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9119 -2.6755 3.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 -2.4067 3.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 -2.7837 2.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6973 -1.6905 1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6996 -1.4534 0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2120 -2.6658 -0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3490 -2.4406 -1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6846 -3.7720 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9289 -3.7142 -2.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1458 -1.2529 -2.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6786 -1.5430 -3.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 -0.8787 -2.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0312 -1.9688 -2.9915 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -0.5748 -0.9231 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3111 0.8196 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 1.4071 0.3844 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4393 2.2368 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 2.9531 2.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9001 3.6944 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 3.9157 1.6018 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1285 4.6544 2.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 3.1287 0.8186 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8507 4.1145 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 3.6724 0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2006 3.8205 1.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 4.7257 1.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6076 3.9228 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 3.2734 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 5.5545 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0402 6.1300 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 4.5639 -1.0034 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1241 3.8475 -1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 2.2110 -0.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3889 1.2791 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2402 -4.0500 1.5343 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5629 -5.1783 2.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 -3.8657 1.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3406 -3.5695 0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1839 -4.7322 -0.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8411 -5.1987 -0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -4.5058 -1.4692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3640 -4.3079 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3840 -3.1770 -2.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6175 -2.6335 -2.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 -3.3901 -2.8535 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3810 -2.1373 -3.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 -4.3958 -2.1743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7167 -5.5944 -2.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 -0.6647 1.4106 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1746 0.3113 1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 -0.3352 -1.3978 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2129 0.4636 -1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 0.4692 -3.5094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2150 1.3649 -4.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 1.0970 -3.8151 S 0 0 1 0 0 6 0 0 0 0 0 0
-0.9758 1.5364 -5.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -0.3360 -3.5500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6916 1.9415 -2.6603 O 0 0 0 0 0 1 0 0 0 0 0 0
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48136 1 0
M CHG 2 78 -1 88 1
M END
PDB for NP0043690 (astrosterioside C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 11.179 -3.215 -0.824 0.00 0.00 C+0 HETATM 2 C UNK 0 10.574 -2.892 0.519 0.00 0.00 C+0 HETATM 3 O UNK 0 11.298 -2.572 1.462 0.00 0.00 O+0 HETATM 4 C UNK 0 9.054 -2.966 0.633 0.00 0.00 C+0 HETATM 5 C UNK 0 8.541 -2.900 2.092 0.00 0.00 C+0 HETATM 6 C UNK 0 7.197 -2.157 2.054 0.00 0.00 C+0 HETATM 7 C UNK 0 6.888 -2.025 0.567 0.00 0.00 C+0 HETATM 8 C UNK 0 5.873 -0.950 0.142 0.00 0.00 C+0 HETATM 9 C UNK 0 4.475 -1.356 0.614 0.00 0.00 C+0 HETATM 10 C UNK 0 3.378 -0.394 0.151 0.00 0.00 C+0 HETATM 11 O UNK 0 2.153 -0.947 0.649 0.00 0.00 O+0 HETATM 12 C UNK 0 1.256 0.011 1.218 0.00 0.00 C+0 HETATM 13 O UNK 0 1.788 0.592 2.411 0.00 0.00 O+0 HETATM 14 C UNK 0 1.709 -0.208 3.598 0.00 0.00 C+0 HETATM 15 C UNK 0 3.083 -0.238 4.258 0.00 0.00 C+0 HETATM 16 C UNK 0 1.120 -1.613 3.398 0.00 0.00 C+0 HETATM 17 O UNK 0 0.953 -2.281 4.656 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.244 -1.439 2.734 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.822 -2.749 2.528 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.241 -2.669 2.307 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.912 -2.676 3.563 0.00 0.00 O+0 HETATM 22 C UNK 0 -4.314 -2.407 3.437 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.931 -2.784 2.074 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.697 -1.690 1.179 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.700 -1.453 0.188 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.212 -2.666 -0.346 0.00 0.00 O+0 HETATM 27 C UNK 0 -7.349 -2.441 -1.196 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.685 -3.772 -1.884 0.00 0.00 C+0 HETATM 29 O UNK 0 -8.929 -3.714 -2.575 0.00 0.00 O+0 HETATM 30 C UNK 0 -7.146 -1.253 -2.178 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.679 -1.543 -3.482 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.664 -0.879 -2.304 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.031 -1.969 -2.991 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.053 -0.575 -0.923 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.311 0.820 -0.667 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.533 1.407 0.384 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.439 2.237 1.112 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.808 2.953 2.173 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.900 3.694 2.937 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.764 3.916 1.602 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.128 4.654 2.652 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.706 3.129 0.819 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.851 4.114 0.202 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.505 3.672 0.043 0.00 0.00 C+0 HETATM 45 O UNK 0 0.201 3.821 1.291 0.00 0.00 O+0 HETATM 46 C UNK 0 1.307 4.726 1.085 0.00 0.00 C+0 HETATM 47 C UNK 0 2.608 3.923 0.955 0.00 0.00 C+0 HETATM 48 O UNK 0 2.920 3.273 2.191 0.00 0.00 O+0 HETATM 49 C UNK 0 0.935 5.555 -0.141 0.00 0.00 C+0 HETATM 50 O UNK 0 2.040 6.130 -0.826 0.00 0.00 O+0 HETATM 51 C UNK 0 0.177 4.564 -1.003 0.00 0.00 C+0 HETATM 52 O UNK 0 1.124 3.848 -1.809 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.361 2.211 -0.234 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.389 1.279 -0.749 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.240 -4.050 1.534 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.563 -5.178 2.359 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.702 -3.866 1.442 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.341 -3.570 0.077 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.184 -4.732 -0.737 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.841 -5.199 -0.653 0.00 0.00 O+0 HETATM 61 C UNK 0 0.109 -4.506 -1.469 0.00 0.00 C+0 HETATM 62 C UNK 0 1.364 -4.308 -0.622 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.384 -3.177 -2.063 0.00 0.00 C+0 HETATM 64 O UNK 0 0.618 -2.634 -2.933 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.684 -3.390 -2.853 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.381 -2.137 -3.033 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.629 -4.396 -2.174 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.717 -5.594 -2.967 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.121 -0.665 1.411 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.175 0.311 1.392 0.00 0.00 O+0 HETATM 71 C UNK 0 3.395 -0.335 -1.398 0.00 0.00 C+0 HETATM 72 C UNK 0 2.213 0.464 -1.976 0.00 0.00 C+0 HETATM 73 C UNK 0 2.191 0.469 -3.509 0.00 0.00 C+0 HETATM 74 O UNK 0 1.215 1.365 -4.023 0.00 0.00 O+0 HETATM 75 S UNK 0 -0.374 1.097 -3.815 0.00 0.00 S+0 HETATM 76 O UNK 0 -0.976 1.536 -5.061 0.00 0.00 O+0 HETATM 77 O UNK 0 -0.505 -0.336 -3.550 0.00 0.00 O+0 HETATM 78 O UNK 0 -0.692 1.942 -2.660 0.00 0.00 O-1 HETATM 79 C UNK 0 3.531 0.923 -4.080 0.00 0.00 C+0 HETATM 80 C UNK 0 4.704 0.140 -3.501 0.00 0.00 C+0 HETATM 81 C UNK 0 4.774 0.167 -1.945 0.00 0.00 C+0 HETATM 82 C UNK 0 5.088 1.622 -1.507 0.00 0.00 C+0 HETATM 83 C UNK 0 5.907 -0.728 -1.379 0.00 0.00 C+0 HETATM 84 C UNK 0 6.894 -1.267 -2.132 0.00 0.00 C+0 HETATM 85 C UNK 0 8.072 -2.051 -1.599 0.00 0.00 C+0 HETATM 86 C UNK 0 8.272 -1.845 -0.089 0.00 0.00 C+0 HETATM 87 C UNK 0 8.907 -0.457 0.177 0.00 0.00 C+0 HETATM 88 Na UNK 0 2.374 -8.171 7.961 0.00 0.00 Na+1 HETATM 89 H UNK 0 10.639 -4.043 -1.290 0.00 0.00 H+0 HETATM 90 H UNK 0 12.220 -3.524 -0.688 0.00 0.00 H+0 HETATM 91 H UNK 0 11.148 -2.333 -1.466 0.00 0.00 H+0 HETATM 92 H UNK 0 8.760 -3.947 0.234 0.00 0.00 H+0 HETATM 93 H UNK 0 9.229 -2.381 2.769 0.00 0.00 H+0 HETATM 94 H UNK 0 8.411 -3.913 2.488 0.00 0.00 H+0 HETATM 95 H UNK 0 7.290 -1.176 2.533 0.00 0.00 H+0 HETATM 96 H UNK 0 6.419 -2.712 2.587 0.00 0.00 H+0 HETATM 97 H UNK 0 6.486 -3.002 0.246 0.00 0.00 H+0 HETATM 98 H UNK 0 6.137 -0.004 0.632 0.00 0.00 H+0 HETATM 99 H UNK 0 4.232 -2.370 0.265 0.00 0.00 H+0 HETATM 100 H UNK 0 4.456 -1.424 1.706 0.00 0.00 H+0 HETATM 101 H UNK 0 3.551 0.597 0.586 0.00 0.00 H+0 HETATM 102 H UNK 0 1.132 0.839 0.514 0.00 0.00 H+0 HETATM 103 H UNK 0 1.057 0.344 4.287 0.00 0.00 H+0 HETATM 104 H UNK 0 3.039 -0.689 5.254 0.00 0.00 H+0 HETATM 105 H UNK 0 3.798 -0.806 3.658 0.00 0.00 H+0 HETATM 106 H UNK 0 3.485 0.776 4.354 0.00 0.00 H+0 HETATM 107 H UNK 0 1.771 -2.249 2.789 0.00 0.00 H+0 HETATM 108 H UNK 0 0.311 -2.998 4.475 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.898 -0.907 3.440 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.452 -1.735 1.780 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.464 -1.341 3.643 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.806 -2.972 4.236 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.009 -2.928 2.220 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.510 -0.909 0.690 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.200 -2.187 -0.550 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.898 -4.066 -2.587 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.751 -4.573 -1.139 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.848 -2.955 -3.193 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.701 -0.388 -1.796 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.904 -1.862 -3.997 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.568 -0.011 -2.967 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.060 -1.790 -3.015 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.970 -0.742 -0.964 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.146 0.640 1.062 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.340 2.242 2.866 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.419 4.407 2.285 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.497 4.235 3.798 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.658 2.989 3.296 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.239 4.646 0.935 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.291 4.987 2.271 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.108 2.554 1.534 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.447 2.621 -0.238 0.00 0.00 H+0 HETATM 133 H UNK 0 1.377 5.361 1.975 0.00 0.00 H+0 HETATM 134 H UNK 0 3.451 4.576 0.714 0.00 0.00 H+0 HETATM 135 H UNK 0 2.539 3.142 0.195 0.00 0.00 H+0 HETATM 136 H UNK 0 2.227 2.595 2.335 0.00 0.00 H+0 HETATM 137 H UNK 0 0.257 6.360 0.167 0.00 0.00 H+0 HETATM 138 H UNK 0 2.253 5.491 -1.541 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.522 5.059 -1.685 0.00 0.00 H+0 HETATM 140 H UNK 0 0.581 3.177 -2.294 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.722 2.805 -1.083 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.954 1.694 -1.536 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.623 -4.285 0.537 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.481 -5.428 2.156 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.175 -4.771 1.772 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.818 -5.547 -0.367 0.00 0.00 H+0 HETATM 147 H UNK 0 0.376 -5.183 -2.291 0.00 0.00 H+0 HETATM 148 H UNK 0 1.150 -3.672 0.244 0.00 0.00 H+0 HETATM 149 H UNK 0 2.178 -3.856 -1.197 0.00 0.00 H+0 HETATM 150 H UNK 0 1.713 -5.268 -0.226 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.547 -2.437 -1.276 0.00 0.00 H+0 HETATM 152 H UNK 0 0.267 -1.760 -3.235 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.440 -3.729 -3.868 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.705 -1.470 -3.320 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.645 -3.988 -2.126 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.087 -5.324 -3.826 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.309 -1.341 0.572 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.399 0.471 0.446 0.00 0.00 H+0 HETATM 159 H UNK 0 3.247 -1.368 -1.754 0.00 0.00 H+0 HETATM 160 H UNK 0 1.272 0.030 -1.620 0.00 0.00 H+0 HETATM 161 H UNK 0 2.223 1.490 -1.598 0.00 0.00 H+0 HETATM 162 H UNK 0 1.995 -0.539 -3.890 0.00 0.00 H+0 HETATM 163 H UNK 0 3.666 2.000 -3.918 0.00 0.00 H+0 HETATM 164 H UNK 0 3.517 0.805 -5.172 0.00 0.00 H+0 HETATM 165 H UNK 0 4.623 -0.899 -3.849 0.00 0.00 H+0 HETATM 166 H UNK 0 5.626 0.549 -3.935 0.00 0.00 H+0 HETATM 167 H UNK 0 5.185 1.729 -0.422 0.00 0.00 H+0 HETATM 168 H UNK 0 4.317 2.332 -1.819 0.00 0.00 H+0 HETATM 169 H UNK 0 6.035 1.962 -1.944 0.00 0.00 H+0 HETATM 170 H UNK 0 6.913 -1.128 -3.209 0.00 0.00 H+0 HETATM 171 H UNK 0 7.909 -3.110 -1.835 0.00 0.00 H+0 HETATM 172 H UNK 0 8.970 -1.742 -2.144 0.00 0.00 H+0 HETATM 173 H UNK 0 8.299 0.364 -0.216 0.00 0.00 H+0 HETATM 174 H UNK 0 9.886 -0.377 -0.307 0.00 0.00 H+0 HETATM 175 H UNK 0 9.057 -0.265 1.244 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 86 92 2 CONECT 5 6 4 93 94 CONECT 6 7 5 95 96 CONECT 7 8 86 6 97 CONECT 8 9 83 7 98 CONECT 9 10 8 99 100 CONECT 10 71 9 11 101 CONECT 11 10 12 CONECT 12 13 69 11 102 CONECT 13 14 12 CONECT 14 13 16 15 103 CONECT 15 14 104 105 106 CONECT 16 17 18 14 107 CONECT 17 16 108 CONECT 18 19 69 16 109 CONECT 19 18 20 CONECT 20 57 21 19 110 CONECT 21 22 20 CONECT 22 23 21 111 112 CONECT 23 55 22 24 113 CONECT 24 23 25 CONECT 25 26 34 24 114 CONECT 26 27 25 CONECT 27 30 26 28 115 CONECT 28 29 27 116 117 CONECT 29 28 118 CONECT 30 32 27 31 119 CONECT 31 30 120 CONECT 32 34 30 33 121 CONECT 33 32 122 CONECT 34 32 35 25 123 CONECT 35 34 36 CONECT 36 53 37 35 124 CONECT 37 38 36 CONECT 38 40 37 39 125 CONECT 39 38 126 127 128 CONECT 40 42 38 41 129 CONECT 41 40 130 CONECT 42 53 40 43 131 CONECT 43 42 44 CONECT 44 51 45 43 132 CONECT 45 44 46 CONECT 46 45 49 47 133 CONECT 47 46 48 134 135 CONECT 48 47 136 CONECT 49 51 46 50 137 CONECT 50 49 138 CONECT 51 49 44 52 139 CONECT 52 51 140 CONECT 53 36 42 54 141 CONECT 54 53 142 CONECT 55 57 23 56 143 CONECT 56 55 144 CONECT 57 20 55 58 145 CONECT 58 59 57 CONECT 59 58 60 67 146 CONECT 60 61 59 CONECT 61 63 60 62 147 CONECT 62 61 148 149 150 CONECT 63 65 61 64 151 CONECT 64 63 152 CONECT 65 67 63 66 153 CONECT 66 65 154 CONECT 67 65 68 59 155 CONECT 68 67 156 CONECT 69 70 12 18 157 CONECT 70 69 158 CONECT 71 72 81 10 159 CONECT 72 73 71 160 161 CONECT 73 79 72 74 162 CONECT 74 73 75 CONECT 75 74 78 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 75 CONECT 79 73 80 163 164 CONECT 80 79 81 165 166 CONECT 81 80 71 83 82 CONECT 82 81 167 168 169 CONECT 83 81 8 84 CONECT 84 83 85 170 CONECT 85 86 84 171 172 CONECT 86 85 7 4 87 CONECT 87 86 173 174 175 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 6 CONECT 96 6 CONECT 97 7 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 12 CONECT 103 14 CONECT 104 15 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 17 CONECT 109 18 CONECT 110 20 CONECT 111 22 CONECT 112 22 CONECT 113 23 CONECT 114 25 CONECT 115 27 CONECT 116 28 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 36 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 39 CONECT 129 40 CONECT 130 41 CONECT 131 42 CONECT 132 44 CONECT 133 46 CONECT 134 47 CONECT 135 47 CONECT 136 48 CONECT 137 49 CONECT 138 50 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 54 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 59 CONECT 147 61 CONECT 148 62 CONECT 149 62 CONECT 150 62 CONECT 151 63 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 72 CONECT 162 73 CONECT 163 79 CONECT 164 79 CONECT 165 80 CONECT 166 80 CONECT 167 82 CONECT 168 82 CONECT 169 82 CONECT 170 84 CONECT 171 85 CONECT 172 85 CONECT 173 87 CONECT 174 87 CONECT 175 87 MASTER 0 0 0 0 0 0 0 0 175 0 366 0 END SMILES for NP0043690 (astrosterioside C)[Na+].[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])[C@]7([H])C(=C([H])C([H])([H])[C@]8(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]78[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]67[H])O[C@]([H])(C([H])([H])[H])[C@@]5([H])O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0043690 (astrosterioside C)InChI=1S/C55H88O31S.Na/c1-18(58)24-7-8-25-23-14-28(27-13-22(86-87(71,72)73)9-11-55(27,6)26(23)10-12-54(24,25)5)78-50-42(69)45(34(61)20(3)76-50)83-52-46(84-48-41(68)38(65)32(59)19(2)75-48)37(64)31(17-74-52)81-53-47(39(66)35(62)29(15-56)80-53)85-51-43(70)44(33(60)21(4)77-51)82-49-40(67)36(63)30(16-57)79-49;/h10,19-25,27-53,56-57,59-70H,7-9,11-17H2,1-6H3,(H,71,72,73);/q;+1/p-1/t19-,20-,21-,22+,23+,24-,25+,27-,28+,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+,54-,55-;/m1./s1 3D Structure for NP0043690 (astrosterioside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H87NaO31S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1299.3200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1298.48497 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | sodium (2S,5S,7S,8S,10S,11S,14S,15S)-14-acetyl-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | sodium (2S,5S,7S,8S,10S,11S,14S,15S)-14-acetyl-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-5-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-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[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])C([H])([H])[C@]7([H])C(=C([H])C([H])([H])[C@]8(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]78[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]67[H])O[C@]([H])(C([H])([H])[H])[C@@]5([H])O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H88O31S.Na/c1-18(58)24-7-8-25-23-14-28(27-13-22(86-87(71,72)73)9-11-55(27,6)26(23)10-12-54(24,25)5)78-50-42(69)45(34(61)20(3)76-50)83-52-46(84-48-41(68)38(65)32(59)19(2)75-48)37(64)31(17-74-52)81-53-47(39(66)35(62)29(15-56)80-53)85-51-43(70)44(33(60)21(4)77-51)82-49-40(67)36(63)30(16-57)79-49;/h10,19-25,27-53,56-57,59-70H,7-9,11-17H2,1-6H3,(H,71,72,73);/q;+1/p-1/t19-,20-,21-,22+,23+,24-,25+,27-,28+,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+,54-,55-;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VHWNTAMECVIWOJ-QXRHHBNCSA-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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