Showing NP-Card for hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+ (NP0025924)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:55:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:51:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+ is found in Sapindus emarginatus and Sapindus rarak . hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+ was first documented in 2001 (Kanchanapoom, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)
Mrv1652306192119553D
141148 0 0 0 0 999 V2000
2.2162 1.0775 8.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.2504 7.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.5073 7.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -1.1052 8.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -2.4665 7.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1890 -2.5228 6.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9564 -2.6259 5.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 -2.2797 3.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8667 -1.4220 3.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9309 -0.1788 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -1.1680 2.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4147 -0.4257 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -2.3851 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -3.2133 1.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2328 -2.5530 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -2.6895 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1358 -1.3639 -0.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6111 -0.9677 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -0.1871 -1.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7100 1.2399 -1.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4365 2.0559 -1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5790 2.1854 -2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2977 3.1911 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 0.7765 -3.2876 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8242 0.0768 -2.7273 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0918 0.7885 -3.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1270 2.3139 -2.8927 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1702 3.0329 -4.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 2.7624 -2.1022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8616 4.2914 -1.8640 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2078 4.8589 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 4.1907 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 4.9399 -1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9899 4.7552 0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2777 5.4719 0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0964 7.0016 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 5.0578 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4485 5.0403 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1694 5.2455 -1.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8532 4.5996 -2.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6498 5.1694 -3.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 4.6578 -4.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 6.3948 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.0649 -2.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7478 2.3726 -2.7559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4326 2.7044 -1.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4433 1.8850 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -0.1695 -3.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7363 0.2898 -4.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -1.6297 -3.6921 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4204 -2.4563 -4.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -1.4547 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -2.4067 -1.7170 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2731 -3.7415 -1.6442 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3045 -3.8487 -2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -3.8566 -0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7986 -5.1083 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -3.5603 3.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 -4.4051 3.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -3.6060 5.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -4.8327 6.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9254 -4.7620 7.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2128 -5.3154 8.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -3.3181 8.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5982 -3.3388 9.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 1.7363 8.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 0.9502 9.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 1.5342 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.8202 7.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -1.5940 5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -1.6924 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -1.9260 3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -0.4052 5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -0.5398 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -1.0085 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 -0.2788 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 0.5532 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -4.1467 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.8862 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -0.5845 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -0.6629 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 1.2291 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 1.7332 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 3.0520 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 1.5835 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 3.3786 -4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 4.1534 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.8645 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 0.9710 -4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 -0.9506 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 0.0200 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.6137 -4.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 0.2600 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 2.8568 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 2.6536 -4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 4.1141 -4.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 2.3299 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 4.8330 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 4.5406 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 5.9085 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 6.0114 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 3.6921 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 5.1076 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 7.3865 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 7.3074 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0020 7.5079 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 5.5414 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 5.3378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7319 3.9744 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6808 3.9820 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3562 5.5950 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0189 4.8537 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 6.3236 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 6.6106 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 2.8077 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 2.6440 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 2.6318 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 1.2903 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 0.8476 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 1.8288 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 2.3204 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 1.2212 -4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.4131 -5.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -0.4323 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -2.1381 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.6129 -4.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -2.4743 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 -1.9599 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0788 -2.5730 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 -4.5841 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 -3.8328 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 -3.8815 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -5.1930 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -4.1243 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -4.3034 4.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -5.0175 6.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -5.6403 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 -5.3902 8.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -4.9456 7.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 -2.8568 8.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2464 -3.9451 10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
11 9 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 58 1 0 0 0 0
14 15 1 0 0 0 0
11 12 1 0 0 0 0
9 10 1 0 0 0 0
8 7 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 0 0 0 0
5 64 1 0 0 0 0
62 64 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
60 6 1 0 0 0 0
16 17 1 0 0 0 0
16 56 1 0 0 0 0
54 56 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
52 17 1 0 0 0 0
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32 33 1 0 0 0 0
46 45 1 0 0 0 0
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44 40 1 0 0 0 0
33 40 1 0 0 0 0
19 48 1 0 0 0 0
22 29 1 0 0 0 0
24 25 1 0 0 0 0
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29 27 1 0 0 0 0
33 34 1 0 0 0 0
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35 34 1 0 0 0 0
48 24 1 0 0 0 0
35 36 1 1 0 0 0
22 21 1 0 0 0 0
22 24 1 0 0 0 0
19 18 1 0 0 0 0
29 30 1 0 0 0 0
27 28 1 6 0 0 0
27 46 1 0 0 0 0
40 41 1 6 0 0 0
48 49 1 6 0 0 0
32 31 2 0 0 0 0
48 50 1 0 0 0 0
32 46 1 0 0 0 0
31 30 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 6 0 0 0
41 43 1 0 0 0 0
41 42 2 0 0 0 0
56 57 1 0 0 0 0
35 37 1 0 0 0 0
16 15 1 0 0 0 0
46 47 1 1 0 0 0
62 63 1 0 0 0 0
50 51 1 0 0 0 0
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4 2 1 0 0 0 0
8 58 1 0 0 0 0
2 1 1 0 0 0 0
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2 3 2 0 0 0 0
6 7 1 0 0 0 0
58 59 1 0 0 0 0
17 18 1 0 0 0 0
6 70 1 6 0 0 0
62138 1 1 0 0 0
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5 69 1 6 0 0 0
61136 1 0 0 0 0
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11 74 1 6 0 0 0
12 75 1 0 0 0 0
12 76 1 0 0 0 0
12 77 1 0 0 0 0
14 78 1 6 0 0 0
9 72 1 1 0 0 0
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17 80 1 1 0 0 0
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31100 1 0 0 0 0
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1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
M END
3D MOL for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)
RDKit 3D
141148 0 0 0 0 0 0 0 0999 V2000
2.2162 1.0775 8.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.2504 7.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.5073 7.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -1.1052 8.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -2.4665 7.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1890 -2.5228 6.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9564 -2.6259 5.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 -2.2797 3.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8667 -1.4220 3.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9309 -0.1788 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -1.1680 2.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4147 -0.4257 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -2.3851 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -3.2133 1.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2328 -2.5530 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -2.6895 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1358 -1.3639 -0.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6111 -0.9677 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -0.1871 -1.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7100 1.2399 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 2.0559 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5790 2.1854 -2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2977 3.1911 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 0.7765 -3.2876 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8242 0.0768 -2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 0.7885 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 2.3139 -2.8927 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1702 3.0329 -4.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 2.7624 -2.1022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8616 4.2914 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 4.8589 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 4.1907 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 4.9399 -1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9899 4.7552 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 5.4719 0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0964 7.0016 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 5.0578 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4485 5.0403 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1694 5.2455 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8532 4.5996 -2.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6498 5.1694 -3.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 4.6578 -4.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 6.3948 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.0649 -2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 2.3726 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 2.7044 -1.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4433 1.8850 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -0.1695 -3.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7363 0.2898 -4.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -1.6297 -3.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -2.4563 -4.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -1.4547 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -2.4067 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 -3.7415 -1.6442 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3045 -3.8487 -2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -3.8566 -0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7986 -5.1083 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -3.5603 3.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 -4.4051 3.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -3.6060 5.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -4.8327 6.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -4.7620 7.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2128 -5.3154 8.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -3.3181 8.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5982 -3.3388 9.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 1.7363 8.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 0.9502 9.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 1.5342 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.8202 7.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -1.5940 5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -1.6924 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -1.9260 3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -0.4052 5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -0.5398 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -1.0085 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 -0.2788 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 0.5532 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -4.1467 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.8862 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -0.5845 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -0.6629 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 1.2291 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 1.7332 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 3.0520 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 1.5835 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 3.3786 -4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 4.1534 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.8645 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 0.9710 -4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 -0.9506 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 0.0200 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.6137 -4.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 0.2600 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 2.8568 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 2.6536 -4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 4.1141 -4.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 2.3299 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 4.8330 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 4.5406 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 5.9085 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 6.0114 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 3.6921 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 5.1076 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 7.3865 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 7.3074 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0020 7.5079 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 5.5414 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 5.3378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7319 3.9744 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6808 3.9820 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3562 5.5950 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0189 4.8537 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 6.3236 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 6.6106 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 2.8077 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 2.6440 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 2.6318 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 1.2903 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 0.8476 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 1.8288 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 2.3204 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 1.2212 -4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.4131 -5.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -0.4323 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -2.1381 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.6129 -4.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -2.4743 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 -1.9599 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0788 -2.5730 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 -4.5841 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 -3.8328 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 -3.8815 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -5.1930 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -4.1243 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -4.3034 4.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -5.0175 6.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -5.6403 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 -5.3902 8.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -4.9456 7.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 -2.8568 8.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2464 -3.9451 10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
11 9 1 0
11 13 1 0
13 14 1 0
14 58 1 0
14 15 1 0
11 12 1 0
9 10 1 0
8 7 1 0
5 4 1 0
5 6 1 0
5 64 1 0
62 64 1 0
62 61 1 0
61 60 1 0
60 6 1 0
16 17 1 0
16 56 1 0
54 56 1 0
54 53 1 0
53 52 1 0
52 17 1 0
54 55 1 0
32 33 1 0
46 45 1 0
45 44 1 0
44 40 1 0
33 40 1 0
19 48 1 0
22 29 1 0
24 25 1 0
25 26 1 0
26 27 1 0
29 27 1 0
33 34 1 0
40 39 1 0
39 38 1 0
38 35 1 0
35 34 1 0
48 24 1 0
35 36 1 1
22 21 1 0
22 24 1 0
19 18 1 0
29 30 1 0
27 28 1 6
27 46 1 0
40 41 1 6
48 49 1 6
32 31 2 0
48 50 1 0
32 46 1 0
31 30 1 0
20 19 1 0
20 21 1 0
22 23 1 6
41 43 1 0
41 42 2 0
56 57 1 0
35 37 1 0
16 15 1 0
46 47 1 1
62 63 1 0
50 51 1 0
64 65 1 0
4 2 1 0
8 58 1 0
2 1 1 0
8 9 1 0
2 3 2 0
6 7 1 0
58 59 1 0
17 18 1 0
6 70 1 6
62138 1 1
63139 1 0
64140 1 1
65141 1 0
5 69 1 6
61136 1 0
61137 1 0
59135 1 0
58134 1 6
11 74 1 6
12 75 1 0
12 76 1 0
12 77 1 0
14 78 1 6
9 72 1 1
10 73 1 0
8 71 1 1
55131 1 0
17 80 1 1
54130 1 6
56132 1 1
57133 1 0
16 79 1 6
53128 1 0
53129 1 0
43114 1 0
20 82 1 0
20 83 1 0
19 81 1 1
21 84 1 0
21 85 1 0
24 89 1 6
25 90 1 0
25 91 1 0
26 92 1 0
26 93 1 0
29 97 1 1
31100 1 0
30 98 1 0
30 99 1 0
23 86 1 0
23 87 1 0
23 88 1 0
49122 1 0
49123 1 0
49124 1 0
50125 1 0
50126 1 0
45117 1 0
45118 1 0
44115 1 0
44116 1 0
33101 1 1
39112 1 0
39113 1 0
38110 1 0
38111 1 0
34102 1 0
34103 1 0
36104 1 0
36105 1 0
36106 1 0
28 94 1 0
28 95 1 0
28 96 1 0
37107 1 0
37108 1 0
37109 1 0
47119 1 0
47120 1 0
47121 1 0
51127 1 0
1 66 1 0
1 67 1 0
1 68 1 0
M END
3D SDF for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)
Mrv1652306192119553D
141148 0 0 0 0 999 V2000
2.2162 1.0775 8.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.2504 7.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.5073 7.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -1.1052 8.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -2.4665 7.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1890 -2.5228 6.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9564 -2.6259 5.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 -2.2797 3.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8667 -1.4220 3.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9309 -0.1788 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -1.1680 2.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4147 -0.4257 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -2.3851 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -3.2133 1.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2328 -2.5530 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -2.6895 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1358 -1.3639 -0.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6111 -0.9677 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -0.1871 -1.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7100 1.2399 -1.4188 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4365 2.0559 -1.2829 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5790 2.1854 -2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2977 3.1911 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 0.7765 -3.2876 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8242 0.0768 -2.7273 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0918 0.7885 -3.1922 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1270 2.3139 -2.8927 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1702 3.0329 -4.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 2.7624 -2.1022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8616 4.2914 -1.8640 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2078 4.8589 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 4.1907 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 4.9399 -1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9899 4.7552 0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2777 5.4719 0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0964 7.0016 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 5.0578 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4485 5.0403 -0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1694 5.2455 -1.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8532 4.5996 -2.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6498 5.1694 -3.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 4.6578 -4.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 6.3948 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.0649 -2.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7478 2.3726 -2.7559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4326 2.7044 -1.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4433 1.8850 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -0.1695 -3.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7363 0.2898 -4.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -1.6297 -3.6921 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4204 -2.4563 -4.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -1.4547 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -2.4067 -1.7170 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2731 -3.7415 -1.6442 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3045 -3.8487 -2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -3.8566 -0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7986 -5.1083 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -3.5603 3.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 -4.4051 3.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -3.6060 5.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -4.8327 6.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9254 -4.7620 7.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2128 -5.3154 8.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -3.3181 8.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5982 -3.3388 9.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 1.7363 8.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 0.9502 9.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 1.5342 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.8202 7.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -1.5940 5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -1.6924 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -1.9260 3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -0.4052 5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -0.5398 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -1.0085 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 -0.2788 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 0.5532 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -4.1467 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.8862 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -0.5845 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -0.6629 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 1.2291 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 1.7332 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 3.0520 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 1.5835 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 3.3786 -4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 4.1534 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.8645 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 0.9710 -4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 -0.9506 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 0.0200 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.6137 -4.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 0.2600 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 2.8568 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 2.6536 -4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 4.1141 -4.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 2.3299 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 4.8330 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 4.5406 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 5.9085 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 6.0114 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 3.6921 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 5.1076 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 7.3865 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 7.3074 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0020 7.5079 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 5.5414 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 5.3378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7319 3.9744 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6808 3.9820 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3562 5.5950 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0189 4.8537 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 6.3236 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 6.6106 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 2.8077 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 2.6440 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 2.6318 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 1.2903 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 0.8476 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 1.8288 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 2.3204 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 1.2212 -4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.4131 -5.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -0.4323 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -2.1381 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.6129 -4.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -2.4743 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 -1.9599 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0788 -2.5730 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 -4.5841 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 -3.8328 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 -3.8815 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -5.1930 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -4.1243 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -4.3034 4.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -5.0175 6.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -5.6403 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 -5.3902 8.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -4.9456 7.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 -2.8568 8.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2464 -3.9451 10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
11 9 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 58 1 0 0 0 0
14 15 1 0 0 0 0
11 12 1 0 0 0 0
9 10 1 0 0 0 0
8 7 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 0 0 0 0
5 64 1 0 0 0 0
62 64 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
60 6 1 0 0 0 0
16 17 1 0 0 0 0
16 56 1 0 0 0 0
54 56 1 0 0 0 0
54 53 1 0 0 0 0
53 52 1 0 0 0 0
52 17 1 0 0 0 0
54 55 1 0 0 0 0
32 33 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
44 40 1 0 0 0 0
33 40 1 0 0 0 0
19 48 1 0 0 0 0
22 29 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
29 27 1 0 0 0 0
33 34 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
48 24 1 0 0 0 0
35 36 1 1 0 0 0
22 21 1 0 0 0 0
22 24 1 0 0 0 0
19 18 1 0 0 0 0
29 30 1 0 0 0 0
27 28 1 6 0 0 0
27 46 1 0 0 0 0
40 41 1 6 0 0 0
48 49 1 6 0 0 0
32 31 2 0 0 0 0
48 50 1 0 0 0 0
32 46 1 0 0 0 0
31 30 1 0 0 0 0
20 19 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 6 0 0 0
41 43 1 0 0 0 0
41 42 2 0 0 0 0
56 57 1 0 0 0 0
35 37 1 0 0 0 0
16 15 1 0 0 0 0
46 47 1 1 0 0 0
62 63 1 0 0 0 0
50 51 1 0 0 0 0
64 65 1 0 0 0 0
4 2 1 0 0 0 0
8 58 1 0 0 0 0
2 1 1 0 0 0 0
8 9 1 0 0 0 0
2 3 2 0 0 0 0
6 7 1 0 0 0 0
58 59 1 0 0 0 0
17 18 1 0 0 0 0
6 70 1 6 0 0 0
62138 1 1 0 0 0
63139 1 0 0 0 0
64140 1 1 0 0 0
65141 1 0 0 0 0
5 69 1 6 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
59135 1 0 0 0 0
58134 1 6 0 0 0
11 74 1 6 0 0 0
12 75 1 0 0 0 0
12 76 1 0 0 0 0
12 77 1 0 0 0 0
14 78 1 6 0 0 0
9 72 1 1 0 0 0
10 73 1 0 0 0 0
8 71 1 1 0 0 0
55131 1 0 0 0 0
17 80 1 1 0 0 0
54130 1 6 0 0 0
56132 1 1 0 0 0
57133 1 0 0 0 0
16 79 1 6 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
43114 1 0 0 0 0
20 82 1 0 0 0 0
20 83 1 0 0 0 0
19 81 1 1 0 0 0
21 84 1 0 0 0 0
21 85 1 0 0 0 0
24 89 1 6 0 0 0
25 90 1 0 0 0 0
25 91 1 0 0 0 0
26 92 1 0 0 0 0
26 93 1 0 0 0 0
29 97 1 1 0 0 0
31100 1 0 0 0 0
30 98 1 0 0 0 0
30 99 1 0 0 0 0
23 86 1 0 0 0 0
23 87 1 0 0 0 0
23 88 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 0 0 0 0
50126 1 0 0 0 0
45117 1 0 0 0 0
45118 1 0 0 0 0
44115 1 0 0 0 0
44116 1 0 0 0 0
33101 1 1 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
34102 1 0 0 0 0
34103 1 0 0 0 0
36104 1 0 0 0 0
36105 1 0 0 0 0
36106 1 0 0 0 0
28 94 1 0 0 0 0
28 95 1 0 0 0 0
28 96 1 0 0 0 0
37107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
47119 1 0 0 0 0
47120 1 0 0 0 0
47121 1 0 0 0 0
51127 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025924
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])OC(=O)C([H])([H])[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H76O17/c1-23-32(53)36(64-41-37(62-24(2)50)33(54)27(51)21-60-41)35(56)39(61-23)65-38-34(55)28(52)20-59-40(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
> <INCHI_KEY>
CPDBVIKRVHDUKD-ASNLFBGCSA-N
> <FORMULA>
C48H76O17
> <MOLECULAR_WEIGHT>
925.119
> <EXACT_MASS>
924.508250987
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
99.39647522658642
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
2.7502606006666666
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.087259893904628
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259172865779
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857237588739405
> <JCHEM_POLAR_SURFACE_AREA>
260.59
> <JCHEM_REFRACTIVITY>
228.32190000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)
RDKit 3D
141148 0 0 0 0 0 0 0 0999 V2000
2.2162 1.0775 8.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9933 -0.2504 7.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0528 -0.5073 7.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -1.1052 8.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -2.4665 7.6135 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1890 -2.5228 6.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9564 -2.6259 5.3724 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0814 -2.2797 3.9758 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8667 -1.4220 3.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9309 -0.1788 4.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -1.1680 2.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4147 -0.4257 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8976 -2.3851 1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -3.2133 1.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2328 -2.5530 1.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -2.6895 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1358 -1.3639 -0.6745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6111 -0.9677 -1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4058 -0.1871 -1.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7100 1.2399 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4365 2.0559 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5790 2.1854 -2.5786 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2977 3.1911 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 0.7765 -3.2876 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8242 0.0768 -2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 0.7885 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 2.3139 -2.8927 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1702 3.0329 -4.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 2.7624 -2.1022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8616 4.2914 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2078 4.8589 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 4.1907 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 4.9399 -1.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9899 4.7552 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2777 5.4719 0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0964 7.0016 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 5.0578 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4485 5.0403 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1694 5.2455 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8532 4.5996 -2.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6498 5.1694 -3.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0111 4.6578 -4.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0909 6.3948 -3.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0107 3.0649 -2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 2.3726 -2.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 2.7044 -1.9890 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4433 1.8850 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -0.1695 -3.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7363 0.2898 -4.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3238 -1.6297 -3.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -2.4563 -4.0587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -1.4547 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -2.4067 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 -3.7415 -1.6442 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3045 -3.8487 -2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -3.8566 -0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7986 -5.1083 -0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 -3.5603 3.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0002 -4.4051 3.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 -3.6060 5.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6620 -4.8327 6.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -4.7620 7.8540 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2128 -5.3154 8.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 -3.3181 8.3745 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5982 -3.3388 9.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 1.7363 8.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 0.9502 9.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 1.5342 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -2.8202 7.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 -1.5940 5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -1.6924 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 -1.9260 3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 -0.4052 5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7061 -0.5398 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 -1.0085 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4297 -0.2788 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 0.5532 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 -4.1467 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 -2.8862 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -0.5845 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7188 -0.6629 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 1.2291 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4340 1.7332 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 3.0520 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8453 1.5835 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 3.3786 -4.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4703 4.1534 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2891 2.8645 -3.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 0.9710 -4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 -0.9506 -3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 0.0200 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1890 0.6137 -4.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 0.2600 -2.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 2.8568 -4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9742 2.6536 -4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3086 4.1141 -4.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9825 2.3299 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 4.8330 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 4.5406 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2003 5.9085 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4506 6.0114 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0956 3.6921 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 5.1076 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 7.3865 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 7.3074 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0020 7.5079 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5035 5.5414 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 5.3378 2.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7319 3.9744 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6808 3.9820 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3562 5.5950 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0189 4.8537 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1598 6.3236 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 6.6106 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 2.8077 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2743 2.6440 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 2.6318 -3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 1.2903 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1286 0.8476 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4427 1.8288 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 2.3204 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 1.2212 -4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 0.4131 -5.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -0.4323 -4.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 -2.1381 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -1.6129 -4.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 -2.4743 -3.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 -1.9599 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0788 -2.5730 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9594 -4.5841 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7803 -3.8328 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2057 -3.8815 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 -5.1930 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0155 -4.1243 3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9142 -4.3034 4.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 -5.0175 6.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2376 -5.6403 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2000 -5.3902 8.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 -4.9456 7.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8927 -2.8568 8.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2464 -3.9451 10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
11 9 1 0
11 13 1 0
13 14 1 0
14 58 1 0
14 15 1 0
11 12 1 0
9 10 1 0
8 7 1 0
5 4 1 0
5 6 1 0
5 64 1 0
62 64 1 0
62 61 1 0
61 60 1 0
60 6 1 0
16 17 1 0
16 56 1 0
54 56 1 0
54 53 1 0
53 52 1 0
52 17 1 0
54 55 1 0
32 33 1 0
46 45 1 0
45 44 1 0
44 40 1 0
33 40 1 0
19 48 1 0
22 29 1 0
24 25 1 0
25 26 1 0
26 27 1 0
29 27 1 0
33 34 1 0
40 39 1 0
39 38 1 0
38 35 1 0
35 34 1 0
48 24 1 0
35 36 1 1
22 21 1 0
22 24 1 0
19 18 1 0
29 30 1 0
27 28 1 6
27 46 1 0
40 41 1 6
48 49 1 6
32 31 2 0
48 50 1 0
32 46 1 0
31 30 1 0
20 19 1 0
20 21 1 0
22 23 1 6
41 43 1 0
41 42 2 0
56 57 1 0
35 37 1 0
16 15 1 0
46 47 1 1
62 63 1 0
50 51 1 0
64 65 1 0
4 2 1 0
8 58 1 0
2 1 1 0
8 9 1 0
2 3 2 0
6 7 1 0
58 59 1 0
17 18 1 0
6 70 1 6
62138 1 1
63139 1 0
64140 1 1
65141 1 0
5 69 1 6
61136 1 0
61137 1 0
59135 1 0
58134 1 6
11 74 1 6
12 75 1 0
12 76 1 0
12 77 1 0
14 78 1 6
9 72 1 1
10 73 1 0
8 71 1 1
55131 1 0
17 80 1 1
54130 1 6
56132 1 1
57133 1 0
16 79 1 6
53128 1 0
53129 1 0
43114 1 0
20 82 1 0
20 83 1 0
19 81 1 1
21 84 1 0
21 85 1 0
24 89 1 6
25 90 1 0
25 91 1 0
26 92 1 0
26 93 1 0
29 97 1 1
31100 1 0
30 98 1 0
30 99 1 0
23 86 1 0
23 87 1 0
23 88 1 0
49122 1 0
49123 1 0
49124 1 0
50125 1 0
50126 1 0
45117 1 0
45118 1 0
44115 1 0
44116 1 0
33101 1 1
39112 1 0
39113 1 0
38110 1 0
38111 1 0
34102 1 0
34103 1 0
36104 1 0
36105 1 0
36106 1 0
28 94 1 0
28 95 1 0
28 96 1 0
37107 1 0
37108 1 0
37109 1 0
47119 1 0
47120 1 0
47121 1 0
51127 1 0
1 66 1 0
1 67 1 0
1 68 1 0
M END
PDB for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.216 1.077 8.443 0.00 0.00 C+0 HETATM 2 C UNK 0 1.993 -0.250 7.787 0.00 0.00 C+0 HETATM 3 O UNK 0 1.053 -0.507 7.049 0.00 0.00 O+0 HETATM 4 O UNK 0 2.997 -1.105 8.111 0.00 0.00 O+0 HETATM 5 C UNK 0 2.881 -2.466 7.614 0.00 0.00 C+0 HETATM 6 C UNK 0 3.189 -2.523 6.091 0.00 0.00 C+0 HETATM 7 O UNK 0 1.956 -2.626 5.372 0.00 0.00 O+0 HETATM 8 C UNK 0 2.081 -2.280 3.976 0.00 0.00 C+0 HETATM 9 C UNK 0 0.867 -1.422 3.600 0.00 0.00 C+0 HETATM 10 O UNK 0 0.931 -0.179 4.310 0.00 0.00 O+0 HETATM 11 C UNK 0 0.852 -1.168 2.085 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.415 -0.426 1.670 0.00 0.00 C+0 HETATM 13 O UNK 0 0.898 -2.385 1.332 0.00 0.00 O+0 HETATM 14 C UNK 0 2.028 -3.213 1.637 0.00 0.00 C+0 HETATM 15 O UNK 0 3.233 -2.553 1.247 0.00 0.00 O+0 HETATM 16 C UNK 0 3.512 -2.689 -0.166 0.00 0.00 C+0 HETATM 17 C UNK 0 4.136 -1.364 -0.675 0.00 0.00 C+0 HETATM 18 O UNK 0 3.611 -0.968 -1.949 0.00 0.00 O+0 HETATM 19 C UNK 0 2.406 -0.187 -1.892 0.00 0.00 C+0 HETATM 20 C UNK 0 2.710 1.240 -1.419 0.00 0.00 C+0 HETATM 21 C UNK 0 1.437 2.056 -1.283 0.00 0.00 C+0 HETATM 22 C UNK 0 0.579 2.185 -2.579 0.00 0.00 C+0 HETATM 23 C UNK 0 1.298 3.191 -3.512 0.00 0.00 C+0 HETATM 24 C UNK 0 0.434 0.777 -3.288 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.824 0.077 -2.727 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.092 0.789 -3.192 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.127 2.314 -2.893 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.170 3.033 -4.276 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.844 2.762 -2.102 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.862 4.291 -1.864 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.208 4.859 -1.530 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.377 4.191 -1.581 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.662 4.940 -1.210 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.990 4.755 0.291 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.278 5.472 0.750 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.096 7.002 0.727 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.589 5.058 2.202 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.449 5.040 -0.152 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.169 5.245 -1.639 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.853 4.600 -2.141 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.650 5.169 -3.551 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.011 4.658 -4.600 0.00 0.00 O+0 HETATM 43 O UNK 0 -5.091 6.395 -3.580 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.011 3.065 -2.228 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.748 2.373 -2.756 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.433 2.704 -1.989 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.443 1.885 -0.658 0.00 0.00 C+0 HETATM 48 C UNK 0 1.726 -0.170 -3.297 0.00 0.00 C+0 HETATM 49 C UNK 0 2.736 0.290 -4.389 0.00 0.00 C+0 HETATM 50 C UNK 0 1.324 -1.630 -3.692 0.00 0.00 C+0 HETATM 51 O UNK 0 2.420 -2.456 -4.059 0.00 0.00 O+0 HETATM 52 O UNK 0 5.563 -1.455 -0.753 0.00 0.00 O+0 HETATM 53 C UNK 0 6.020 -2.407 -1.717 0.00 0.00 C+0 HETATM 54 C UNK 0 5.273 -3.741 -1.644 0.00 0.00 C+0 HETATM 55 O UNK 0 4.305 -3.849 -2.699 0.00 0.00 O+0 HETATM 56 C UNK 0 4.507 -3.857 -0.329 0.00 0.00 C+0 HETATM 57 O UNK 0 3.799 -5.108 -0.307 0.00 0.00 O+0 HETATM 58 C UNK 0 2.100 -3.560 3.137 0.00 0.00 C+0 HETATM 59 O UNK 0 1.000 -4.405 3.523 0.00 0.00 O+0 HETATM 60 O UNK 0 4.057 -3.606 5.734 0.00 0.00 O+0 HETATM 61 C UNK 0 3.662 -4.833 6.350 0.00 0.00 C+0 HETATM 62 C UNK 0 3.925 -4.762 7.854 0.00 0.00 C+0 HETATM 63 O UNK 0 5.213 -5.315 8.173 0.00 0.00 O+0 HETATM 64 C UNK 0 3.900 -3.318 8.374 0.00 0.00 C+0 HETATM 65 O UNK 0 3.598 -3.339 9.779 0.00 0.00 O+0 HETATM 66 H UNK 0 1.371 1.736 8.223 0.00 0.00 H+0 HETATM 67 H UNK 0 2.282 0.950 9.526 0.00 0.00 H+0 HETATM 68 H UNK 0 3.129 1.534 8.053 0.00 0.00 H+0 HETATM 69 H UNK 0 1.866 -2.820 7.839 0.00 0.00 H+0 HETATM 70 H UNK 0 3.697 -1.594 5.804 0.00 0.00 H+0 HETATM 71 H UNK 0 2.993 -1.692 3.807 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.057 -1.926 3.910 0.00 0.00 H+0 HETATM 73 H UNK 0 0.836 -0.405 5.264 0.00 0.00 H+0 HETATM 74 H UNK 0 1.706 -0.540 1.799 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.309 -1.008 1.918 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.430 -0.279 0.587 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.488 0.553 2.153 0.00 0.00 H+0 HETATM 78 H UNK 0 1.893 -4.147 1.080 0.00 0.00 H+0 HETATM 79 H UNK 0 2.576 -2.886 -0.703 0.00 0.00 H+0 HETATM 80 H UNK 0 3.948 -0.585 0.068 0.00 0.00 H+0 HETATM 81 H UNK 0 1.719 -0.663 -1.180 0.00 0.00 H+0 HETATM 82 H UNK 0 3.199 1.229 -0.440 0.00 0.00 H+0 HETATM 83 H UNK 0 3.434 1.733 -2.075 0.00 0.00 H+0 HETATM 84 H UNK 0 1.698 3.052 -0.904 0.00 0.00 H+0 HETATM 85 H UNK 0 0.845 1.583 -0.488 0.00 0.00 H+0 HETATM 86 H UNK 0 0.735 3.379 -4.428 0.00 0.00 H+0 HETATM 87 H UNK 0 1.470 4.153 -3.018 0.00 0.00 H+0 HETATM 88 H UNK 0 2.289 2.865 -3.812 0.00 0.00 H+0 HETATM 89 H UNK 0 0.211 0.971 -4.347 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.926 -0.951 -3.082 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.787 0.020 -1.636 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.189 0.614 -4.273 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.951 0.260 -2.770 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.254 2.857 -4.843 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.974 2.654 -4.914 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.309 4.114 -4.196 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.983 2.330 -1.103 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.524 4.833 -2.753 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.170 4.541 -1.051 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.200 5.909 -1.239 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.451 6.011 -1.326 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.096 3.692 0.525 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.141 5.108 0.894 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.880 7.386 -0.273 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.271 7.307 1.380 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.002 7.508 1.081 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.503 5.541 2.564 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.772 5.338 2.877 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.732 3.974 2.286 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.681 3.982 0.023 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.356 5.595 0.119 0.00 0.00 H+0 HETATM 112 H UNK 0 -8.019 4.854 -2.215 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.160 6.324 -1.846 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.056 6.611 -4.536 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.845 2.808 -2.895 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.274 2.644 -1.252 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.662 2.632 -3.812 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.928 1.290 -2.741 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.129 0.848 -0.791 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.443 1.829 -0.218 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.787 2.320 0.105 0.00 0.00 H+0 HETATM 122 H UNK 0 3.244 1.221 -4.152 0.00 0.00 H+0 HETATM 123 H UNK 0 2.236 0.413 -5.355 0.00 0.00 H+0 HETATM 124 H UNK 0 3.547 -0.432 -4.536 0.00 0.00 H+0 HETATM 125 H UNK 0 0.809 -2.138 -2.870 0.00 0.00 H+0 HETATM 126 H UNK 0 0.654 -1.613 -4.559 0.00 0.00 H+0 HETATM 127 H UNK 0 3.034 -2.474 -3.295 0.00 0.00 H+0 HETATM 128 H UNK 0 5.962 -1.960 -2.716 0.00 0.00 H+0 HETATM 129 H UNK 0 7.079 -2.573 -1.493 0.00 0.00 H+0 HETATM 130 H UNK 0 5.959 -4.584 -1.780 0.00 0.00 H+0 HETATM 131 H UNK 0 4.780 -3.833 -3.552 0.00 0.00 H+0 HETATM 132 H UNK 0 5.206 -3.882 0.516 0.00 0.00 H+0 HETATM 133 H UNK 0 3.392 -5.193 -1.194 0.00 0.00 H+0 HETATM 134 H UNK 0 3.015 -4.124 3.344 0.00 0.00 H+0 HETATM 135 H UNK 0 0.914 -4.303 4.490 0.00 0.00 H+0 HETATM 136 H UNK 0 2.601 -5.018 6.146 0.00 0.00 H+0 HETATM 137 H UNK 0 4.238 -5.640 5.887 0.00 0.00 H+0 HETATM 138 H UNK 0 3.200 -5.390 8.383 0.00 0.00 H+0 HETATM 139 H UNK 0 5.857 -4.946 7.541 0.00 0.00 H+0 HETATM 140 H UNK 0 4.893 -2.857 8.296 0.00 0.00 H+0 HETATM 141 H UNK 0 4.246 -3.945 10.187 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 6 64 69 CONECT 6 5 60 7 70 CONECT 7 8 6 CONECT 8 7 58 9 71 CONECT 9 11 10 8 72 CONECT 10 9 73 CONECT 11 9 13 12 74 CONECT 12 11 75 76 77 CONECT 13 11 14 CONECT 14 13 58 15 78 CONECT 15 14 16 CONECT 16 17 56 15 79 CONECT 17 16 52 18 80 CONECT 18 19 17 CONECT 19 48 18 20 81 CONECT 20 19 21 82 83 CONECT 21 22 20 84 85 CONECT 22 29 21 24 23 CONECT 23 22 86 87 88 CONECT 24 25 48 22 89 CONECT 25 24 26 90 91 CONECT 26 25 27 92 93 CONECT 27 26 29 28 46 CONECT 28 27 94 95 96 CONECT 29 22 27 30 97 CONECT 30 29 31 98 99 CONECT 31 32 30 100 CONECT 32 33 31 46 CONECT 33 32 40 34 101 CONECT 34 33 35 102 103 CONECT 35 38 34 36 37 CONECT 36 35 104 105 106 CONECT 37 35 107 108 109 CONECT 38 39 35 110 111 CONECT 39 40 38 112 113 CONECT 40 44 33 39 41 CONECT 41 40 43 42 CONECT 42 41 CONECT 43 41 114 CONECT 44 45 40 115 116 CONECT 45 46 44 117 118 CONECT 46 45 27 32 47 CONECT 47 46 119 120 121 CONECT 48 19 24 49 50 CONECT 49 48 122 123 124 CONECT 50 48 51 125 126 CONECT 51 50 127 CONECT 52 53 17 CONECT 53 54 52 128 129 CONECT 54 56 53 55 130 CONECT 55 54 131 CONECT 56 16 54 57 132 CONECT 57 56 133 CONECT 58 14 8 59 134 CONECT 59 58 135 CONECT 60 61 6 CONECT 61 62 60 136 137 CONECT 62 64 61 63 138 CONECT 63 62 139 CONECT 64 5 62 65 140 CONECT 65 64 141 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 5 CONECT 70 6 CONECT 71 8 CONECT 72 9 CONECT 73 10 CONECT 74 11 CONECT 75 12 CONECT 76 12 CONECT 77 12 CONECT 78 14 CONECT 79 16 CONECT 80 17 CONECT 81 19 CONECT 82 20 CONECT 83 20 CONECT 84 21 CONECT 85 21 CONECT 86 23 CONECT 87 23 CONECT 88 23 CONECT 89 24 CONECT 90 25 CONECT 91 25 CONECT 92 26 CONECT 93 26 CONECT 94 28 CONECT 95 28 CONECT 96 28 CONECT 97 29 CONECT 98 30 CONECT 99 30 CONECT 100 31 CONECT 101 33 CONECT 102 34 CONECT 103 34 CONECT 104 36 CONECT 105 36 CONECT 106 36 CONECT 107 37 CONECT 108 37 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 43 CONECT 115 44 CONECT 116 44 CONECT 117 45 CONECT 118 45 CONECT 119 47 CONECT 120 47 CONECT 121 47 CONECT 122 49 CONECT 123 49 CONECT 124 49 CONECT 125 50 CONECT 126 50 CONECT 127 51 CONECT 128 53 CONECT 129 53 CONECT 130 54 CONECT 131 55 CONECT 132 56 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 61 CONECT 137 61 CONECT 138 62 CONECT 139 63 CONECT 140 64 CONECT 141 65 MASTER 0 0 0 0 0 0 0 0 141 0 296 0 END 3D PDB for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)SMILES for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])OC(=O)C([H])([H])[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] INCHI for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)InChI=1S/C48H76O17/c1-23-32(53)36(64-41-37(62-24(2)50)33(54)27(51)21-60-41)35(56)39(61-23)65-38-34(55)28(52)20-59-40(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1 Structure for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+)
3D Structure for NP0025924 (hederagenin 3-O-(2-O-acetyl-beta-D-xylopyranosyl)-(1-3)-alpha-L-rhamnopyr+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H76O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 925.1190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 924.50825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])OC(=O)C([H])([H])[H])[C@@]6([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H76O17/c1-23-32(53)36(64-41-37(62-24(2)50)33(54)27(51)21-60-41)35(56)39(61-23)65-38-34(55)28(52)20-59-40(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CPDBVIKRVHDUKD-ASNLFBGCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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