Showing NP-Card for 20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+ (NP0025876)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:53:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:51:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025876 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+ is found in Pulsatilla chinensis. It was first documented in 2001 (Mimaki, Y., et al.). Based on a literature review very few articles have been published on CHEMBL448809. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)
Mrv1652306192119533D
184193 0 0 0 0 999 V2000
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M END
3D MOL for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)
RDKit 3D
184193 0 0 0 0 0 0 0 0999 V2000
-3.3785 -6.1368 4.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 -5.2980 4.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0127 3.7413 3.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 3.5111 3.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2626 3.6047 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 2.8969 2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 2.2949 4.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 2.9853 1.8067 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4829 3.9376 2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 5.3124 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9087 5.2019 0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3632 6.1961 -0.2948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1852 7.6510 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8039 5.9857 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 6.0393 -1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 3.6752 0.4910 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6937 2.9190 -0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0202 3.6050 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 2.8482 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 1.3768 -2.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9726 0.6413 -3.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3941 0.6903 -2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 1.3962 -4.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 0.5032 -5.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 -0.7726 -5.4185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4217 -0.4154 -5.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.5498 -6.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9605 0.4319 -7.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 0.3825 -8.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 0.5783 -8.0758 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4997 1.9141 -7.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -0.4110 -6.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0427 -0.0967 -6.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 -0.3761 -5.7826 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1578 -1.4762 -4.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -1.0455 -3.6775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6142 -0.5987 -2.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.0521 -1.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3502 1.4325 -1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 -0.8279 -0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0714 -0.9185 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2413 -2.2523 -1.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3294 -2.9855 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -2.2385 -3.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8158 -2.1565 -3.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.6701 -4.2821 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5639 -2.4602 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -2.7202 -4.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -3.5586 -5.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.8226 -3.2953 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8429 -1.5644 -2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 -0.8522 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6996 0.6245 -0.9025 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6747 0.5760 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0539 1.4045 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1560 1.3389 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 0.7457 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8408 1.5586 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 4.5757 4.9690 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8423 4.3483 5.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 4.6323 5.9996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6716 5.7511 6.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 4.7405 5.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8984 4.6512 6.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 0.4443 1.9452 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4988 0.9222 1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 -1.0266 2.3657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6022 -1.8246 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -4.6779 2.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4767 -5.7456 1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -5.2977 4.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5485 -6.1606 4.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8557 -6.1289 4.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8237 -6.5743 5.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3760 -6.9766 3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 -5.5342 4.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 -6.5293 5.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -4.4625 5.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -3.6430 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -1.6472 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -0.5217 4.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -0.0100 4.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -0.8857 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 -2.1264 5.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 1.2516 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2165 3.5478 4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 4.6017 3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 2.6507 4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3211 2.4980 4.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3672 3.8522 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8056 3.7850 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 5.5584 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6001 6.0880 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 5.4742 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8462 7.9107 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 8.3525 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 7.8327 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5420 6.0835 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9299 5.0082 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 6.7211 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 6.6850 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 3.5643 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 2.9096 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 4.5966 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 3.7416 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 2.9143 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 3.3842 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 1.4210 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 -0.0727 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 1.6621 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 0.5354 -2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 2.0964 -4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 2.0249 -4.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 0.2368 -5.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 1.0994 -6.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -1.3223 -6.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -1.5582 -6.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 1.1817 -9.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -0.5750 -8.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 0.4515 -8.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 1.8857 -7.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 -1.4239 -7.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3113 -0.8022 -5.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 0.5792 -5.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 -0.2288 -3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 -0.1221 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.9574 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 1.5911 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 1.8959 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 -0.3325 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 -0.0273 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -2.7756 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2468 -2.8168 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0663 -3.1928 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 -2.7220 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -1.8183 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 -2.9674 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -3.2349 -2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -2.2231 -5.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9551 -3.3736 -4.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -4.2234 -6.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 -0.6947 -3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 -2.5787 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 -1.6855 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -1.4306 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 -0.9141 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 0.0222 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 0.0502 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 1.5602 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 1.8464 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 0.3098 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 1.7962 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 0.5962 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 -0.2520 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 1.5766 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1759 1.0406 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 5.5576 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 3.5218 5.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 3.7453 6.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 5.7324 7.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 5.7203 4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 5.2833 7.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 0.5486 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 1.8934 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -1.1855 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 -1.6319 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -4.0160 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -6.0137 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 -4.5261 5.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -6.5309 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -7.0297 3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -6.8681 6.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
24 26 1 0
32 31 1 0
20 18 1 1
65 67 1 0
18 19 2 0
29 30 1 0
18 17 1 0
30 31 1 0
67 68 1 6
29 67 1 0
58 59 1 1
36 37 1 0
37 38 1 0
36 35 1 0
33 34 1 1
37 58 1 0
65 66 1 1
33 32 1 0
29115 1 1
29 28 1 0
67 69 1 0
62154 1 6
69 70 1 0
32120 1 6
70 20 1 0
28114 1 6
28 20 1 0
62 63 1 0
58 60 1 0
42 44 1 0
60 61 1 0
42 41 1 0
24 27 1 6
41 40 1 0
40 39 1 0
42 43 1 0
44 45 1 0
46 47 1 0
50 51 1 0
52 53 1 0
54 55 1 0
54 56 1 0
83 81 1 0
83 85 1 0
2 85 1 0
2 3 1 0
3 4 1 0
4 81 1 0
4 5 1 0
2 1 1 0
85 86 1 0
83 84 1 0
54 52 1 0
50 52 1 0
50 49 1 0
49 48 1 0
48 56 1 0
48 47 1 0
46 39 1 0
46 44 1 0
63 64 1 0
77 11 1 0
77 79 1 0
6 79 1 0
6 7 1 0
7 10 1 0
10 11 1 0
6 5 1 0
79 80 1 0
77 78 1 0
64 65 1 0
8 9 1 0
32 65 1 0
58 62 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 28 1 0
33 35 1 0
23 24 1 0
33 62 1 0
24 25 1 0
71 16 1 0
71 73 1 0
75 73 1 0
75 14 1 0
14 15 1 0
15 16 1 0
75 76 1 0
73 74 1 0
71 72 1 0
13 12 1 0
56 57 1 0
39 38 1 0
81 82 1 0
11 12 1 0
7 8 1 0
14 13 1 0
16 17 1 0
57147 1 0
56146 1 6
50138 1 1
51139 1 0
51140 1 0
51141 1 0
48137 1 6
52142 1 1
53143 1 0
54144 1 6
55145 1 0
43133 1 0
39129 1 6
42132 1 6
44134 1 6
45135 1 0
46136 1 1
41130 1 0
41131 1 0
36126 1 0
36127 1 0
37128 1 6
35124 1 0
35125 1 0
63155 1 0
63156 1 0
64157 1 0
64158 1 0
30116 1 0
30117 1 0
31118 1 0
31119 1 0
69165 1 0
69166 1 0
70167 1 0
70168 1 0
21102 1 0
21103 1 0
22104 1 0
22105 1 0
23106 1 1
25107 1 0
25108 1 0
25109 1 0
26110 1 0
26111 1 0
26112 1 0
68162 1 0
68163 1 0
68164 1 0
59148 1 0
59149 1 0
59150 1 0
34121 1 0
34122 1 0
34123 1 0
66159 1 0
66160 1 0
66161 1 0
60151 1 0
60152 1 0
61153 1 0
27113 1 0
82180 1 0
81179 1 1
2 90 1 1
1 87 1 0
1 88 1 0
1 89 1 0
4 91 1 6
85183 1 6
86184 1 0
83181 1 1
84182 1 0
11 97 1 1
6 92 1 6
79177 1 1
80178 1 0
77175 1 6
78176 1 0
8 94 1 0
8 95 1 0
7 93 1 1
9 96 1 0
16101 1 1
75173 1 6
76174 1 0
73171 1 1
74172 1 0
71169 1 6
72170 1 0
13 98 1 0
13 99 1 0
14100 1 1
M END
3D SDF for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)
Mrv1652306192119533D
184193 0 0 0 0 999 V2000
-3.3785 -6.1368 4.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 -5.2980 4.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0899 -4.7927 2.9782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -3.9128 2.7221 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0383 -2.7722 3.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 -1.5203 2.8911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2522 -0.5026 3.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2130 -0.8217 4.2396 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3478 -2.0319 4.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 0.8263 3.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 1.2936 3.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5435 2.6403 2.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 3.6407 3.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0274 3.6120 4.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0127 3.7413 3.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 3.5111 3.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2626 3.6047 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 2.8969 2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 2.2949 4.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 2.9853 1.8067 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4829 3.9376 2.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8332 5.3124 2.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9087 5.2019 0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3632 6.1961 -0.2948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1852 7.6510 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8039 5.9857 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 6.0393 -1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 3.6752 0.4910 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6937 2.9190 -0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0202 3.6050 -1.2937 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7955 2.8482 -1.8159 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1090 1.3768 -2.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9726 0.6413 -3.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3941 0.6903 -2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 1.3962 -4.3683 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7570 0.5032 -5.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0642 -0.7726 -5.4185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4217 -0.4154 -5.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.5498 -6.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9605 0.4319 -7.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 0.3825 -8.4060 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2613 0.5783 -8.0758 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4997 1.9141 -7.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -0.4110 -6.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0427 -0.0967 -6.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 -0.3761 -5.7826 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1578 -1.4762 -4.9401 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6734 -1.0455 -3.6775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6142 -0.5987 -2.8468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.0521 -1.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3502 1.4325 -1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2047 -0.8279 -0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0714 -0.9185 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2413 -2.2523 -1.5160 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3294 -2.9855 -0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -2.2385 -3.0372 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8158 -2.1565 -3.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5447 -1.6701 -4.2821 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5639 -2.4602 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -2.7202 -4.9701 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7601 -3.5586 -5.8702 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.8226 -3.2953 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8429 -1.5644 -2.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9956 -0.8522 -1.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6996 0.6245 -0.9025 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6747 0.5760 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0539 1.4045 -0.4248 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1560 1.3389 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 0.7457 0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8408 1.5586 1.4854 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6212 4.5757 4.9690 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8423 4.3483 5.6968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4892 4.6323 5.9996 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6716 5.7511 6.8823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 4.7405 5.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8984 4.6512 6.3423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1738 0.4443 1.9452 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4988 0.9222 1.6192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 -1.0266 2.3657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6022 -1.8246 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -4.6779 2.9193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4767 -5.7456 1.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -5.2977 4.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5485 -6.1606 4.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8557 -6.1289 4.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8237 -6.5743 5.9697 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3760 -6.9766 3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 -5.5342 4.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4864 -6.5293 5.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 -4.4625 5.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 -3.6430 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1549 -1.6472 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -0.5217 4.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -0.0100 4.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 -0.8857 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 -2.1264 5.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 1.2516 3.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2165 3.5478 4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 4.6017 3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 2.6507 4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3211 2.4980 4.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3672 3.8522 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8056 3.7850 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 5.5584 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6001 6.0880 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 5.4742 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8462 7.9107 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 8.3525 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 7.8327 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5420 6.0835 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9299 5.0082 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0569 6.7211 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 6.6850 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7279 3.5643 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9286 2.9096 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 4.5966 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 3.7416 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 2.9143 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 3.3842 -2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 1.4210 -2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 -0.0727 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5875 1.6621 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 0.5354 -2.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 2.0964 -4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0939 2.0249 -4.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 0.2368 -5.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 1.0994 -6.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0364 -1.3223 -6.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -1.5582 -6.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 1.1817 -9.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -0.5750 -8.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8716 0.4515 -8.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3909 1.8857 -7.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7184 -1.4239 -7.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3113 -0.8022 -5.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 0.5792 -5.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3856 -0.2288 -3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1593 -0.1221 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4963 1.9574 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1981 1.5911 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 1.8959 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1646 -0.3325 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 -0.0273 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -2.7756 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2468 -2.8168 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0663 -3.1928 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 -2.7220 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1889 -1.8183 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 -2.9674 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -3.2349 -2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -2.2231 -5.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9551 -3.3736 -4.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -4.2234 -6.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 -0.6947 -3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 -2.5787 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9874 -1.6855 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -1.4306 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 -0.9141 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 0.0222 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7592 0.0502 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3718 1.5602 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0801 1.8464 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4595 0.3098 -1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8515 1.7962 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9438 0.5962 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0798 -0.2520 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7115 1.5766 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1759 1.0406 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7347 5.5576 4.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 3.5218 5.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 3.7453 6.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6203 5.7324 7.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0128 5.7203 4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6218 5.2833 7.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 0.5486 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 1.8934 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -1.1855 3.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 -1.6319 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 -4.0160 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -6.0137 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 -4.5261 5.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 -6.5309 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -7.0297 3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -6.8681 6.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
24 26 1 0 0 0 0
32 31 1 0 0 0 0
20 18 1 1 0 0 0
65 67 1 0 0 0 0
18 19 2 0 0 0 0
29 30 1 0 0 0 0
18 17 1 0 0 0 0
30 31 1 0 0 0 0
67 68 1 6 0 0 0
29 67 1 0 0 0 0
58 59 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 35 1 0 0 0 0
33 34 1 1 0 0 0
37 58 1 0 0 0 0
65 66 1 1 0 0 0
33 32 1 0 0 0 0
29115 1 1 0 0 0
29 28 1 0 0 0 0
67 69 1 0 0 0 0
62154 1 6 0 0 0
69 70 1 0 0 0 0
32120 1 6 0 0 0
70 20 1 0 0 0 0
28114 1 6 0 0 0
28 20 1 0 0 0 0
62 63 1 0 0 0 0
58 60 1 0 0 0 0
42 44 1 0 0 0 0
60 61 1 0 0 0 0
42 41 1 0 0 0 0
24 27 1 6 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
83 81 1 0 0 0 0
83 85 1 0 0 0 0
2 85 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 81 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
85 86 1 0 0 0 0
83 84 1 0 0 0 0
54 52 1 0 0 0 0
50 52 1 0 0 0 0
50 49 1 0 0 0 0
49 48 1 0 0 0 0
48 56 1 0 0 0 0
48 47 1 0 0 0 0
46 39 1 0 0 0 0
46 44 1 0 0 0 0
63 64 1 0 0 0 0
77 11 1 0 0 0 0
77 79 1 0 0 0 0
6 79 1 0 0 0 0
6 7 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
6 5 1 0 0 0 0
79 80 1 0 0 0 0
77 78 1 0 0 0 0
64 65 1 0 0 0 0
8 9 1 0 0 0 0
32 65 1 0 0 0 0
58 62 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 28 1 0 0 0 0
33 35 1 0 0 0 0
23 24 1 0 0 0 0
33 62 1 0 0 0 0
24 25 1 0 0 0 0
71 16 1 0 0 0 0
71 73 1 0 0 0 0
75 73 1 0 0 0 0
75 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
75 76 1 0 0 0 0
73 74 1 0 0 0 0
71 72 1 0 0 0 0
13 12 1 0 0 0 0
56 57 1 0 0 0 0
39 38 1 0 0 0 0
81 82 1 0 0 0 0
11 12 1 0 0 0 0
7 8 1 0 0 0 0
14 13 1 0 0 0 0
16 17 1 0 0 0 0
57147 1 0 0 0 0
56146 1 6 0 0 0
50138 1 1 0 0 0
51139 1 0 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
48137 1 6 0 0 0
52142 1 1 0 0 0
53143 1 0 0 0 0
54144 1 6 0 0 0
55145 1 0 0 0 0
43133 1 0 0 0 0
39129 1 6 0 0 0
42132 1 6 0 0 0
44134 1 6 0 0 0
45135 1 0 0 0 0
46136 1 1 0 0 0
41130 1 0 0 0 0
41131 1 0 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
37128 1 6 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
63155 1 0 0 0 0
63156 1 0 0 0 0
64157 1 0 0 0 0
64158 1 0 0 0 0
30116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
69165 1 0 0 0 0
69166 1 0 0 0 0
70167 1 0 0 0 0
70168 1 0 0 0 0
21102 1 0 0 0 0
21103 1 0 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
23106 1 1 0 0 0
25107 1 0 0 0 0
25108 1 0 0 0 0
25109 1 0 0 0 0
26110 1 0 0 0 0
26111 1 0 0 0 0
26112 1 0 0 0 0
68162 1 0 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
34121 1 0 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
61153 1 0 0 0 0
27113 1 0 0 0 0
82180 1 0 0 0 0
81179 1 1 0 0 0
2 90 1 1 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
4 91 1 6 0 0 0
85183 1 6 0 0 0
86184 1 0 0 0 0
83181 1 1 0 0 0
84182 1 0 0 0 0
11 97 1 1 0 0 0
6 92 1 6 0 0 0
79177 1 1 0 0 0
80178 1 0 0 0 0
77175 1 6 0 0 0
78176 1 0 0 0 0
8 94 1 0 0 0 0
8 95 1 0 0 0 0
7 93 1 1 0 0 0
9 96 1 0 0 0 0
16101 1 1 0 0 0
75173 1 6 0 0 0
76174 1 0 0 0 0
73171 1 1 0 0 0
74172 1 0 0 0 0
71169 1 6 0 0 0
72170 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
14100 1 1 0 0 0
M END
> <DATABASE_ID>
NP0025876
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])[C@]([H])([C@]3([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H98O27/c1-23-34(63)38(67)42(71)49(79-23)84-46-28(19-60)81-48(45(74)41(46)70)78-21-29-37(66)40(69)44(73)51(82-29)86-53(75)59-16-11-25(54(3,4)76)33(59)26-9-10-31-55(5)14-13-32(56(6,22-61)30(55)12-15-58(31,8)57(26,7)17-18-59)83-52-47(36(65)27(62)20-77-52)85-50-43(72)39(68)35(64)24(2)80-50/h23-52,60-74,76H,9-22H2,1-8H3/t23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
JJDRKUGCWIAGCT-NNXAVZJTSA-N
> <FORMULA>
C59H98O27
> <MOLECULAR_WEIGHT>
1239.406
> <EXACT_MASS>
1238.629547896
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
127.94911436539189
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,18R,19R)-17-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate
> <ALOGPS_LOGP>
-0.50
> <JCHEM_LOGP>
-2.3138030213333316
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.082262483808032
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.67225420778568
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029821505
> <JCHEM_POLAR_SURFACE_AREA>
433.05000000000007
> <JCHEM_REFRACTIVITY>
289.4163
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,18R,19R)-17-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)
RDKit 3D
184193 0 0 0 0 0 0 0 0999 V2000
-3.3785 -6.1368 4.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 -5.2980 4.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0899 -4.7927 2.9782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9842 -3.9128 2.7221 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0383 -2.7722 3.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 -1.5203 2.8911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2522 -0.5026 3.8901 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2130 -0.8217 4.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 -2.0319 4.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 0.8263 3.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 1.2936 3.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5435 2.6403 2.5864 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 3.6407 3.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0274 3.6120 4.3111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0127 3.7413 3.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 3.5111 3.8909 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2626 3.6047 2.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3990 2.8969 2.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6534 2.2949 4.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 2.9853 1.8067 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4829 3.9376 2.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8332 5.3124 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9087 5.2019 0.8298 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3632 6.1961 -0.2948 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1852 7.6510 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8039 5.9857 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 6.0393 -1.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 3.6752 0.4910 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6937 2.9190 -0.1029 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0202 3.6050 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7955 2.8482 -1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 1.3768 -2.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9726 0.6413 -3.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3941 0.6903 -2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 1.3962 -4.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 0.5032 -5.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 -0.7726 -5.4185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4217 -0.4154 -5.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.5498 -6.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9605 0.4319 -7.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)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 -3.378 -6.137 4.469 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.113 -5.298 4.321 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.090 -4.793 2.978 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.984 -3.913 2.722 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.038 -2.772 3.570 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.850 -1.520 2.891 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.252 -0.503 3.890 0.00 0.00 C+0 HETATM 8 C UNK 0 1.213 -0.822 4.240 0.00 0.00 C+0 HETATM 9 O UNK 0 1.348 -2.032 4.965 0.00 0.00 O+0 HETATM 10 O UNK 0 -0.258 0.826 3.354 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.569 1.294 3.072 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.544 2.640 2.586 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.391 3.641 3.605 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.027 3.612 4.311 0.00 0.00 C+0 HETATM 15 O UNK 0 1.013 3.741 3.332 0.00 0.00 O+0 HETATM 16 C UNK 0 2.307 3.511 3.891 0.00 0.00 C+0 HETATM 17 O UNK 0 3.263 3.605 2.824 0.00 0.00 O+0 HETATM 18 C UNK 0 4.399 2.897 2.997 0.00 0.00 C+0 HETATM 19 O UNK 0 4.653 2.295 4.038 0.00 0.00 O+0 HETATM 20 C UNK 0 5.378 2.985 1.807 0.00 0.00 C+0 HETATM 21 C UNK 0 6.483 3.938 2.259 0.00 0.00 C+0 HETATM 22 C UNK 0 5.833 5.312 2.079 0.00 0.00 C+0 HETATM 23 C UNK 0 4.909 5.202 0.830 0.00 0.00 C+0 HETATM 24 C UNK 0 5.363 6.196 -0.295 0.00 0.00 C+0 HETATM 25 C UNK 0 5.185 7.651 0.174 0.00 0.00 C+0 HETATM 26 C UNK 0 6.804 5.986 -0.784 0.00 0.00 C+0 HETATM 27 O UNK 0 4.516 6.039 -1.431 0.00 0.00 O+0 HETATM 28 C UNK 0 4.919 3.675 0.491 0.00 0.00 C+0 HETATM 29 C UNK 0 3.694 2.919 -0.103 0.00 0.00 C+0 HETATM 30 C UNK 0 3.020 3.605 -1.294 0.00 0.00 C+0 HETATM 31 C UNK 0 1.796 2.848 -1.816 0.00 0.00 C+0 HETATM 32 C UNK 0 2.109 1.377 -2.161 0.00 0.00 C+0 HETATM 33 C UNK 0 0.973 0.641 -3.001 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.394 0.690 -2.284 0.00 0.00 C+0 HETATM 35 C UNK 0 0.806 1.396 -4.368 0.00 0.00 C+0 HETATM 36 C UNK 0 0.757 0.503 -5.611 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.064 -0.773 -5.418 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.422 -0.415 -5.133 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.297 -0.550 -6.261 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.960 0.432 -7.241 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.783 0.383 -8.406 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.261 0.578 -8.076 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.500 1.914 -7.614 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.694 -0.411 -6.998 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.043 -0.097 -6.601 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.757 -0.376 -5.783 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.158 -1.476 -4.940 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.673 -1.046 -3.678 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.614 -0.599 -2.847 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.034 -0.052 -1.595 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.350 1.433 -1.755 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.205 -0.828 -0.957 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.071 -0.919 0.473 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.241 -2.252 -1.516 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.329 -2.986 -0.924 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.411 -2.239 -3.037 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.816 -2.156 -3.363 0.00 0.00 O+0 HETATM 58 C UNK 0 0.545 -1.670 -4.282 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.564 -2.460 -3.551 0.00 0.00 C+0 HETATM 60 C UNK 0 1.480 -2.720 -4.970 0.00 0.00 C+0 HETATM 61 O UNK 0 0.760 -3.559 -5.870 0.00 0.00 O+0 HETATM 62 C UNK 0 1.452 -0.823 -3.295 0.00 0.00 C+0 HETATM 63 C UNK 0 1.843 -1.564 -2.001 0.00 0.00 C+0 HETATM 64 C UNK 0 2.996 -0.852 -1.286 0.00 0.00 C+0 HETATM 65 C UNK 0 2.700 0.625 -0.903 0.00 0.00 C+0 HETATM 66 C UNK 0 1.675 0.576 0.271 0.00 0.00 C+0 HETATM 67 C UNK 0 4.054 1.405 -0.425 0.00 0.00 C+0 HETATM 68 C UNK 0 5.156 1.339 -1.538 0.00 0.00 C+0 HETATM 69 C UNK 0 4.697 0.746 0.845 0.00 0.00 C+0 HETATM 70 C UNK 0 5.841 1.559 1.485 0.00 0.00 C+0 HETATM 71 C UNK 0 2.621 4.576 4.969 0.00 0.00 C+0 HETATM 72 O UNK 0 3.842 4.348 5.697 0.00 0.00 O+0 HETATM 73 C UNK 0 1.489 4.632 6.000 0.00 0.00 C+0 HETATM 74 O UNK 0 1.672 5.751 6.882 0.00 0.00 O+0 HETATM 75 C UNK 0 0.113 4.740 5.337 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.898 4.651 6.342 0.00 0.00 O+0 HETATM 77 C UNK 0 -2.174 0.444 1.945 0.00 0.00 C+0 HETATM 78 O UNK 0 -3.499 0.922 1.619 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.215 -1.027 2.366 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.602 -1.825 1.236 0.00 0.00 O+0 HETATM 81 C UNK 0 0.340 -4.678 2.919 0.00 0.00 C+0 HETATM 82 O UNK 0 0.477 -5.746 1.954 0.00 0.00 O+0 HETATM 83 C UNK 0 0.399 -5.298 4.319 0.00 0.00 C+0 HETATM 84 O UNK 0 1.549 -6.161 4.431 0.00 0.00 O+0 HETATM 85 C UNK 0 -0.856 -6.129 4.610 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.824 -6.574 5.970 0.00 0.00 O+0 HETATM 87 H UNK 0 -3.376 -6.977 3.766 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.263 -5.534 4.235 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.486 -6.529 5.485 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.190 -4.463 5.029 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.066 -3.643 1.664 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.155 -1.647 2.050 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.832 -0.522 4.823 0.00 0.00 H+0 HETATM 94 H UNK 0 1.630 -0.010 4.847 0.00 0.00 H+0 HETATM 95 H UNK 0 1.821 -0.886 3.331 0.00 0.00 H+0 HETATM 96 H UNK 0 2.288 -2.126 5.203 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.203 1.252 3.968 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.216 3.548 4.320 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.509 4.602 3.092 0.00 0.00 H+0 HETATM 100 H UNK 0 0.075 2.651 4.827 0.00 0.00 H+0 HETATM 101 H UNK 0 2.321 2.498 4.314 0.00 0.00 H+0 HETATM 102 H UNK 0 7.367 3.852 1.616 0.00 0.00 H+0 HETATM 103 H UNK 0 6.806 3.785 3.295 0.00 0.00 H+0 HETATM 104 H UNK 0 5.221 5.558 2.956 0.00 0.00 H+0 HETATM 105 H UNK 0 6.600 6.088 2.018 0.00 0.00 H+0 HETATM 106 H UNK 0 3.885 5.474 1.118 0.00 0.00 H+0 HETATM 107 H UNK 0 5.846 7.911 1.005 0.00 0.00 H+0 HETATM 108 H UNK 0 5.385 8.352 -0.645 0.00 0.00 H+0 HETATM 109 H UNK 0 4.150 7.833 0.484 0.00 0.00 H+0 HETATM 110 H UNK 0 7.542 6.083 0.016 0.00 0.00 H+0 HETATM 111 H UNK 0 6.930 5.008 -1.259 0.00 0.00 H+0 HETATM 112 H UNK 0 7.057 6.721 -1.557 0.00 0.00 H+0 HETATM 113 H UNK 0 4.781 6.685 -2.109 0.00 0.00 H+0 HETATM 114 H UNK 0 5.728 3.564 -0.236 0.00 0.00 H+0 HETATM 115 H UNK 0 2.929 2.910 0.674 0.00 0.00 H+0 HETATM 116 H UNK 0 2.670 4.597 -0.988 0.00 0.00 H+0 HETATM 117 H UNK 0 3.734 3.742 -2.113 0.00 0.00 H+0 HETATM 118 H UNK 0 1.000 2.914 -1.067 0.00 0.00 H+0 HETATM 119 H UNK 0 1.423 3.384 -2.695 0.00 0.00 H+0 HETATM 120 H UNK 0 2.932 1.421 -2.884 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.508 -0.073 -1.515 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.588 1.662 -1.822 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.220 0.535 -2.979 0.00 0.00 H+0 HETATM 124 H UNK 0 1.635 2.096 -4.533 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.094 2.025 -4.345 0.00 0.00 H+0 HETATM 126 H UNK 0 1.780 0.237 -5.907 0.00 0.00 H+0 HETATM 127 H UNK 0 0.352 1.099 -6.436 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.036 -1.322 -6.367 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.172 -1.558 -6.678 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.439 1.182 -9.070 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.619 -0.575 -8.913 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.872 0.452 -8.977 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.391 1.886 -7.210 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.718 -1.424 -7.420 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.311 -0.802 -5.979 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.860 0.579 -5.250 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.386 -0.229 -3.853 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.159 -0.122 -0.940 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.496 1.957 -2.196 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.198 1.591 -2.429 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.586 1.896 -0.793 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.165 -0.333 -1.145 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.819 -0.027 0.808 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.316 -2.776 -1.244 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.247 -2.817 0.038 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.066 -3.193 -3.452 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.248 -2.722 -2.686 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.189 -1.818 -2.928 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.226 -2.967 -4.262 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.144 -3.235 -2.900 0.00 0.00 H+0 HETATM 151 H UNK 0 2.272 -2.223 -5.541 0.00 0.00 H+0 HETATM 152 H UNK 0 1.955 -3.374 -4.233 0.00 0.00 H+0 HETATM 153 H UNK 0 1.387 -4.223 -6.203 0.00 0.00 H+0 HETATM 154 H UNK 0 2.405 -0.695 -3.834 0.00 0.00 H+0 HETATM 155 H UNK 0 2.185 -2.579 -2.232 0.00 0.00 H+0 HETATM 156 H UNK 0 0.987 -1.686 -1.331 0.00 0.00 H+0 HETATM 157 H UNK 0 3.263 -1.431 -0.393 0.00 0.00 H+0 HETATM 158 H UNK 0 3.857 -0.914 -1.956 0.00 0.00 H+0 HETATM 159 H UNK 0 2.069 0.022 1.126 0.00 0.00 H+0 HETATM 160 H UNK 0 0.759 0.050 0.012 0.00 0.00 H+0 HETATM 161 H UNK 0 1.372 1.560 0.632 0.00 0.00 H+0 HETATM 162 H UNK 0 6.080 1.846 -1.252 0.00 0.00 H+0 HETATM 163 H UNK 0 5.460 0.310 -1.749 0.00 0.00 H+0 HETATM 164 H UNK 0 4.851 1.796 -2.480 0.00 0.00 H+0 HETATM 165 H UNK 0 3.944 0.596 1.622 0.00 0.00 H+0 HETATM 166 H UNK 0 5.080 -0.252 0.598 0.00 0.00 H+0 HETATM 167 H UNK 0 6.712 1.577 0.820 0.00 0.00 H+0 HETATM 168 H UNK 0 6.176 1.041 2.393 0.00 0.00 H+0 HETATM 169 H UNK 0 2.735 5.558 4.494 0.00 0.00 H+0 HETATM 170 H UNK 0 4.259 3.522 5.371 0.00 0.00 H+0 HETATM 171 H UNK 0 1.524 3.745 6.645 0.00 0.00 H+0 HETATM 172 H UNK 0 2.620 5.732 7.126 0.00 0.00 H+0 HETATM 173 H UNK 0 0.013 5.720 4.854 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.622 5.283 7.038 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.581 0.549 1.028 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.378 1.893 1.535 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.987 -1.186 3.129 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.551 -1.632 1.076 0.00 0.00 H+0 HETATM 179 H UNK 0 1.201 -4.016 2.777 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.429 -6.014 1.699 0.00 0.00 H+0 HETATM 181 H UNK 0 0.513 -4.526 5.087 0.00 0.00 H+0 HETATM 182 H UNK 0 1.680 -6.531 3.533 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.846 -7.030 3.984 0.00 0.00 H+0 HETATM 184 H UNK 0 0.097 -6.868 6.123 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 85 3 1 90 CONECT 3 2 4 CONECT 4 3 81 5 91 CONECT 5 4 6 CONECT 6 79 7 5 92 CONECT 7 6 10 8 93 CONECT 8 9 7 94 95 CONECT 9 8 96 CONECT 10 7 11 CONECT 11 77 10 12 97 CONECT 12 13 11 CONECT 13 12 14 98 99 CONECT 14 75 15 13 100 CONECT 15 14 16 CONECT 16 71 15 17 101 CONECT 17 18 16 CONECT 18 20 19 17 CONECT 19 18 CONECT 20 18 70 28 21 CONECT 21 20 22 102 103 CONECT 22 21 23 104 105 CONECT 23 22 28 24 106 CONECT 24 26 27 23 25 CONECT 25 24 107 108 109 CONECT 26 24 110 111 112 CONECT 27 24 113 CONECT 28 29 114 20 23 CONECT 29 30 67 115 28 CONECT 30 29 31 116 117 CONECT 31 32 30 118 119 CONECT 32 31 33 120 65 CONECT 33 34 32 35 62 CONECT 34 33 121 122 123 CONECT 35 36 33 124 125 CONECT 36 37 35 126 127 CONECT 37 36 38 58 128 CONECT 38 37 39 CONECT 39 40 46 38 129 CONECT 40 41 39 CONECT 41 42 40 130 131 CONECT 42 44 41 43 132 CONECT 43 42 133 CONECT 44 42 45 46 134 CONECT 45 44 135 CONECT 46 47 39 44 136 CONECT 47 46 48 CONECT 48 49 56 47 137 CONECT 49 50 48 CONECT 50 51 52 49 138 CONECT 51 50 139 140 141 CONECT 52 53 54 50 142 CONECT 53 52 143 CONECT 54 55 56 52 144 CONECT 55 54 145 CONECT 56 54 48 57 146 CONECT 57 56 147 CONECT 58 59 37 60 62 CONECT 59 58 148 149 150 CONECT 60 58 61 151 152 CONECT 61 60 153 CONECT 62 154 63 58 33 CONECT 63 62 64 155 156 CONECT 64 63 65 157 158 CONECT 65 67 66 64 32 CONECT 66 65 159 160 161 CONECT 67 65 68 29 69 CONECT 68 67 162 163 164 CONECT 69 67 70 165 166 CONECT 70 69 20 167 168 CONECT 71 16 73 72 169 CONECT 72 71 170 CONECT 73 71 75 74 171 CONECT 74 73 172 CONECT 75 73 14 76 173 CONECT 76 75 174 CONECT 77 11 79 78 175 CONECT 78 77 176 CONECT 79 77 6 80 177 CONECT 80 79 178 CONECT 81 83 4 82 179 CONECT 82 81 180 CONECT 83 81 85 84 181 CONECT 84 83 182 CONECT 85 83 2 86 183 CONECT 86 85 184 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 4 CONECT 92 6 CONECT 93 7 CONECT 94 8 CONECT 95 8 CONECT 96 9 CONECT 97 11 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 16 CONECT 102 21 CONECT 103 21 CONECT 104 22 CONECT 105 22 CONECT 106 23 CONECT 107 25 CONECT 108 25 CONECT 109 25 CONECT 110 26 CONECT 111 26 CONECT 112 26 CONECT 113 27 CONECT 114 28 CONECT 115 29 CONECT 116 30 CONECT 117 30 CONECT 118 31 CONECT 119 31 CONECT 120 32 CONECT 121 34 CONECT 122 34 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 36 CONECT 127 36 CONECT 128 37 CONECT 129 39 CONECT 130 41 CONECT 131 41 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 48 CONECT 138 50 CONECT 139 51 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 59 CONECT 149 59 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 61 CONECT 154 62 CONECT 155 63 CONECT 156 63 CONECT 157 64 CONECT 158 64 CONECT 159 66 CONECT 160 66 CONECT 161 66 CONECT 162 68 CONECT 163 68 CONECT 164 68 CONECT 165 69 CONECT 166 69 CONECT 167 70 CONECT 168 70 CONECT 169 71 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 76 CONECT 175 77 CONECT 176 78 CONECT 177 79 CONECT 178 80 CONECT 179 81 CONECT 180 82 CONECT 181 83 CONECT 182 84 CONECT 183 85 CONECT 184 86 MASTER 0 0 0 0 0 0 0 0 184 0 386 0 END 3D PDB for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)SMILES for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])[C@]([H])([C@]3([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)InChI=1S/C59H98O27/c1-23-34(63)38(67)42(71)49(79-23)84-46-28(19-60)81-48(45(74)41(46)70)78-21-29-37(66)40(69)44(73)51(82-29)86-53(75)59-16-11-25(54(3,4)76)33(59)26-9-10-31-55(5)14-13-32(56(6,22-61)30(55)12-15-58(31,8)57(26,7)17-18-59)83-52-47(36(65)27(62)20-77-52)85-50-43(72)39(68)35(64)24(2)80-50/h23-52,60-74,76H,9-22H2,1-8H3/t23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1 Structure for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+)
3D Structure for NP0025876 (20,23-dihydroxy-3beta-[(O-alpha-L-rhannopyranosyl-(1-2)-alpha-L-arabinopy+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H98O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1239.4060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1238.62955 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,18R,19R)-17-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (1R,2R,5S,8R,9S,10R,13R,14R,17S,18R,19R)-17-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-18-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1,2,14,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])[C@]([H])([C@]3([H])[C@@]3([H])C([H])([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H98O27/c1-23-34(63)38(67)42(71)49(79-23)84-46-28(19-60)81-48(45(74)41(46)70)78-21-29-37(66)40(69)44(73)51(82-29)86-53(75)59-16-11-25(54(3,4)76)33(59)26-9-10-31-55(5)14-13-32(56(6,22-61)30(55)12-15-58(31,8)57(26,7)17-18-59)83-52-47(36(65)27(62)20-77-52)85-50-43(72)39(68)35(64)24(2)80-50/h23-52,60-74,76H,9-22H2,1-8H3/t23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JJDRKUGCWIAGCT-NNXAVZJTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10003913 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11829266 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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