Showing NP-Card for hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+ (NP0030128)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:34:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030128 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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-carboxylate 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. hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+ is found in Chenopodium quinoa Wild. and Climacoptera obtusifolia. hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+ was first documented in 2006 (Yeskaliyeva, B., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)
Mrv1652306192123343D
141148 0 0 0 0 999 V2000
2.0196 -4.5061 6.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -3.9987 5.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0193 -3.0293 6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -5.2049 5.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2193 -4.8388 4.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7834 -4.0703 2.9460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1042 -3.5941 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -4.2764 1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -2.3565 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -1.7901 2.1637 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2920 -0.4944 1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 0.1996 1.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8665 1.5261 0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9177 2.3217 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 0.4311 2.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6838 1.0172 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 -0.9046 2.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8397 -0.6827 3.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -1.6569 3.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1144 -2.9355 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -5.0144 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3239 -4.3063 0.6543 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1527 -2.9961 0.8206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6253 -3.4341 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -2.1813 2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 -0.8333 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 0.0372 0.9263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8219 -0.7309 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1675 0.1855 -1.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9463 0.9990 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 1.2192 -1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4450 1.3697 -2.0659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0429 1.3496 -3.5403 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1778 2.4674 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 3.4945 -4.5901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7993 4.1581 -3.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 5.3317 -3.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4777 5.4901 -2.0647 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2267 6.6469 -1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 5.2993 -2.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6709 6.5081 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 5.1541 -3.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7721 4.4388 -3.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 4.9544 -2.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6349 4.4394 -1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.9373 0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4904 4.4789 0.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1761 5.0338 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 4.8985 -1.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5075 4.3187 -1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 4.4538 -2.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0183 4.9512 -3.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 4.4384 -5.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0630 5.4003 -5.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 0.0088 -3.9383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2574 0.2494 -5.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -0.9078 -4.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4997 -1.1713 -3.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -0.7341 -2.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 -1.8939 -2.9910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5900 -2.7948 -1.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0249 -2.0677 -0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4828 -1.7717 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 -2.8908 3.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2928 -3.2843 4.2772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6735 -3.6768 6.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -5.2064 5.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 -5.0270 7.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -3.5299 7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -2.1762 6.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8782 -2.6285 5.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -5.6784 6.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -5.9701 4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -4.2455 4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -5.7580 3.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -2.3950 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 -0.3798 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 1.3316 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 2.0980 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 3.0764 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 1.1085 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3701 1.7139 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 -1.5244 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0594 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 -1.1194 4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 -2.7469 4.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -5.4425 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -5.8709 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -4.1225 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -5.0163 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 -4.1909 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 -2.6036 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -3.9039 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -0.2871 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 0.6156 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.7549 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.0577 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 1.8349 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 1.4569 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 0.4144 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 2.2036 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 0.9473 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 2.3117 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 0.5761 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 1.4710 -4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 3.0437 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 6.2026 -3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 4.6131 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4819 5.5701 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 6.7282 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 4.4659 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 6.7523 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 6.1536 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 6.0517 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 6.0308 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 4.5573 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 3.3880 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 4.8595 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 5.9846 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 4.5326 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 3.3591 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 4.7208 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 3.8456 -5.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 5.8965 -6.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 0.8333 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 0.7906 -5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 -0.6927 -5.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -1.8676 -4.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -0.4284 -5.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 -1.7790 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -1.2193 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 -1.5326 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.5172 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -3.2405 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -3.6294 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 -1.4652 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 -2.6450 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -0.9893 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 -2.1491 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 -3.9428 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 -2.3857 4.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
49 47 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
25 23 1 0 0 0 0
33 55 1 0 0 0 0
55 59 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
25 64 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 6 1 0 0 0 0
33 34 1 0 0 0 0
32 33 1 0 0 0 0
23 24 1 1 0 0 0
55 57 1 6 0 0 0
29 28 1 0 0 0 0
55 56 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
29 30 1 6 0 0 0
61 62 1 0 0 0 0
62 63 1 6 0 0 0
28 62 1 0 0 0 0
6 7 1 6 0 0 0
32 31 1 0 0 0 0
28 27 1 0 0 0 0
7 8 2 0 0 0 0
62 23 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
44 51 1 0 0 0 0
42 53 1 0 0 0 0
53 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 40 1 0 0 0 0
40 42 1 0 0 0 0
35 34 1 0 0 0 0
44 43 1 0 0 0 0
38 39 1 0 0 0 0
64 6 1 0 0 0 0
17 19 1 0 0 0 0
19 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
15 17 1 0 0 0 0
64 65 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
2 65 1 0 0 0 0
7 9 1 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
10 9 1 0 0 0 0
53 54 1 0 0 0 0
19 20 1 0 0 0 0
64139 1 1 0 0 0
59131 1 1 0 0 0
51 49 1 0 0 0 0
57 58 1 0 0 0 0
13 14 1 0 0 0 0
28 97 1 1 0 0 0
17 18 1 0 0 0 0
15 16 1 0 0 0 0
12 13 1 0 0 0 0
37 38 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
48118 1 0 0 0 0
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47117 1 1 0 0 0
49119 1 1 0 0 0
50120 1 0 0 0 0
51121 1 6 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
52122 1 0 0 0 0
18 84 1 0 0 0 0
17 83 1 6 0 0 0
16 82 1 0 0 0 0
15 81 1 1 0 0 0
10 76 1 6 0 0 0
19 85 1 1 0 0 0
20 86 1 0 0 0 0
13 78 1 0 0 0 0
13 79 1 0 0 0 0
12 77 1 6 0 0 0
14 80 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
33105 1 6 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
60132 1 0 0 0 0
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26 94 1 0 0 0 0
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22 89 1 0 0 0 0
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21 87 1 0 0 0 0
21 88 1 0 0 0 0
24 91 1 0 0 0 0
24 92 1 0 0 0 0
24 93 1 0 0 0 0
57128 1 0 0 0 0
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56125 1 0 0 0 0
56126 1 0 0 0 0
56127 1 0 0 0 0
30 98 1 0 0 0 0
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30100 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
42113 1 6 0 0 0
41112 1 0 0 0 0
40111 1 1 0 0 0
35106 1 6 0 0 0
53123 1 6 0 0 0
38108 1 0 0 0 0
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37107 1 6 0 0 0
39110 1 0 0 0 0
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4 72 1 0 0 0 0
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3 71 1 0 0 0 0
54124 1 0 0 0 0
58130 1 0 0 0 0
M END
3D MOL for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)
RDKit 3D
141148 0 0 0 0 0 0 0 0999 V2000
2.0196 -4.5061 6.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -3.9987 5.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0193 -3.0293 6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -5.2049 5.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -4.8388 4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -4.0703 2.9460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1042 -3.5941 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -4.2764 1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -2.3565 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -1.7901 2.1637 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2920 -0.4944 1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 0.1996 1.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8665 1.5261 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 2.3217 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 0.4311 2.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6838 1.0172 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 -0.9046 2.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8397 -0.6827 3.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -1.6569 3.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1144 -2.9355 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -5.0144 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 -4.3063 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -2.9961 0.8206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6253 -3.4341 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -2.1813 2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 -0.8333 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 0.0372 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -0.7309 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1675 0.1855 -1.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9463 0.9990 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 1.2192 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 1.3697 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 1.3496 -3.5403 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1778 2.4674 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 3.4945 -4.5901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7993 4.1581 -3.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 5.3317 -3.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4777 5.4901 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 6.6469 -1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 5.2993 -2.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6709 6.5081 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 5.1541 -3.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7721 4.4388 -3.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 4.9544 -2.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6349 4.4394 -1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.9373 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 4.4789 0.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1761 5.0338 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 4.8985 -1.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5075 4.3187 -1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 4.4538 -2.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0183 4.9512 -3.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 4.4384 -5.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0630 5.4003 -5.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 0.0088 -3.9383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2574 0.2494 -5.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -0.9078 -4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4997 -1.1713 -3.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -0.7341 -2.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 -1.8939 -2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 -2.7948 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -2.0677 -0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1613 -2.8908 3.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2928 -3.2843 4.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 -3.6768 6.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -5.2064 5.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 -5.0270 7.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -3.5299 7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -2.1762 6.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8782 -2.6285 5.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -5.6784 6.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -5.9701 4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1266 1.3316 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 2.0980 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 3.0764 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 1.1085 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3701 1.7139 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 -1.5244 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0594 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 -1.1194 4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 -2.7469 4.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -5.4425 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -5.8709 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -4.1225 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -5.0163 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 -4.1909 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 -2.6036 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -3.9039 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -0.2871 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 0.6156 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.7549 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.0577 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 1.8349 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 1.4569 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 0.4144 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 2.2036 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 0.9473 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 2.3117 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 0.5761 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 1.4710 -4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 3.0437 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 6.2026 -3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 4.6131 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4819 5.5701 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 6.7282 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 4.4659 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 6.7523 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 6.1536 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 6.0517 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 6.0308 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 4.5573 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 3.3880 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4086 4.7208 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 3.8456 -5.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 5.8965 -6.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 0.8333 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 0.7906 -5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 -0.6927 -5.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -1.8676 -4.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -0.4284 -5.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 -1.7790 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -1.2193 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 -1.5326 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.5172 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -3.2405 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -3.6294 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9994 -2.6450 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -0.9893 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 -2.1491 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 -3.9428 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 -2.3857 4.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
49 47 1 0
25 26 2 0
26 27 1 0
25 23 1 0
33 55 1 0
55 59 1 0
29 31 1 0
29 59 1 0
25 64 1 0
23 22 1 0
22 21 1 0
21 6 1 0
33 34 1 0
32 33 1 0
23 24 1 1
55 57 1 6
29 28 1 0
55 56 1 0
59 60 1 0
60 61 1 0
29 30 1 6
61 62 1 0
62 63 1 6
28 62 1 0
6 7 1 6
32 31 1 0
28 27 1 0
7 8 2 0
62 23 1 0
47 46 1 0
46 45 1 0
45 44 1 0
47 48 1 0
49 50 1 0
51 52 1 0
44 51 1 0
42 53 1 0
53 35 1 0
35 36 1 0
36 37 1 0
37 40 1 0
40 42 1 0
35 34 1 0
44 43 1 0
38 39 1 0
64 6 1 0
17 19 1 0
19 10 1 0
10 11 1 0
11 12 1 0
12 15 1 0
15 17 1 0
64 65 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 65 1 0
7 9 1 0
2 1 1 1
2 3 1 0
10 9 1 0
53 54 1 0
19 20 1 0
64139 1 1
59131 1 1
51 49 1 0
57 58 1 0
13 14 1 0
28 97 1 1
17 18 1 0
15 16 1 0
12 13 1 0
37 38 1 0
40 41 1 0
42 43 1 0
48118 1 0
44114 1 1
47117 1 1
49119 1 1
50120 1 0
51121 1 6
46115 1 0
46116 1 0
52122 1 0
18 84 1 0
17 83 1 6
16 82 1 0
15 81 1 1
10 76 1 6
19 85 1 1
20 86 1 0
13 78 1 0
13 79 1 0
12 77 1 6
14 80 1 0
32103 1 0
32104 1 0
33105 1 6
31101 1 0
31102 1 0
60132 1 0
60133 1 0
61134 1 0
61135 1 0
26 94 1 0
27 95 1 0
27 96 1 0
22 89 1 0
22 90 1 0
21 87 1 0
21 88 1 0
24 91 1 0
24 92 1 0
24 93 1 0
57128 1 0
57129 1 0
56125 1 0
56126 1 0
56127 1 0
30 98 1 0
30 99 1 0
30100 1 0
63136 1 0
63137 1 0
63138 1 0
42113 1 6
41112 1 0
40111 1 1
35106 1 6
53123 1 6
38108 1 0
38109 1 0
37107 1 6
39110 1 0
5 74 1 0
5 75 1 0
4 72 1 0
4 73 1 0
65140 1 0
65141 1 0
1 66 1 0
1 67 1 0
1 68 1 0
3 69 1 0
3 70 1 0
3 71 1 0
54124 1 0
58130 1 0
M END
3D SDF for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)
Mrv1652306192123343D
141148 0 0 0 0 999 V2000
2.0196 -4.5061 6.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -3.9987 5.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0193 -3.0293 6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -5.2049 5.1584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2193 -4.8388 4.2171 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7834 -4.0703 2.9460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1042 -3.5941 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -4.2764 1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -2.3565 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -1.7901 2.1637 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2920 -0.4944 1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 0.1996 1.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8665 1.5261 0.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9177 2.3217 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 0.4311 2.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6838 1.0172 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 -0.9046 2.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8397 -0.6827 3.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -1.6569 3.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1144 -2.9355 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -5.0144 1.9604 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3239 -4.3063 0.6543 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1527 -2.9961 0.8206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6253 -3.4341 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -2.1813 2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 -0.8333 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 0.0372 0.9263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8219 -0.7309 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1675 0.1855 -1.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9463 0.9990 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 1.2192 -1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4450 1.3697 -2.0659 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0429 1.3496 -3.5403 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1778 2.4674 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 3.4945 -4.5901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7993 4.1581 -3.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 5.3317 -3.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4777 5.4901 -2.0647 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2267 6.6469 -1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 5.2993 -2.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6709 6.5081 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 5.1541 -3.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7721 4.4388 -3.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 4.9544 -2.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6349 4.4394 -1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.9373 0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4904 4.4789 0.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1761 5.0338 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 4.8985 -1.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5075 4.3187 -1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 4.4538 -2.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0183 4.9512 -3.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 4.4384 -5.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0630 5.4003 -5.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 0.0088 -3.9383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2574 0.2494 -5.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -0.9078 -4.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4997 -1.1713 -3.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -0.7341 -2.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 -1.8939 -2.9910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5900 -2.7948 -1.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0249 -2.0677 -0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4828 -1.7717 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 -2.8908 3.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2928 -3.2843 4.2772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6735 -3.6768 6.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -5.2064 5.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 -5.0270 7.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -3.5299 7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -2.1762 6.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8782 -2.6285 5.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -5.6784 6.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -5.9701 4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -4.2455 4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -5.7580 3.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -2.3950 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 -0.3798 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 1.3316 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 2.0980 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 3.0764 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 1.1085 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3701 1.7139 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 -1.5244 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0594 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 -1.1194 4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 -2.7469 4.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -5.4425 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -5.8709 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -4.1225 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -5.0163 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 -4.1909 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 -2.6036 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -3.9039 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -0.2871 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 0.6156 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.7549 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.0577 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 1.8349 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 1.4569 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 0.4144 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 2.2036 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 0.9473 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 2.3117 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 0.5761 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 1.4710 -4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 3.0437 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 6.2026 -3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 4.6131 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4819 5.5701 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 6.7282 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 4.4659 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 6.7523 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 6.1536 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 6.0517 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 6.0308 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 4.5573 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 3.3880 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 4.8595 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 5.9846 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3988 3.3591 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 4.7208 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 3.8456 -5.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 5.8965 -6.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 0.8333 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 0.7906 -5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 -0.6927 -5.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -1.8676 -4.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -0.4284 -5.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 -1.7790 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -1.2193 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 -1.5326 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.5172 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -3.2405 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -3.6294 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 -1.4652 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 -2.6450 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -0.9893 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 -2.1491 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 -3.9428 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 -2.3857 4.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
49 47 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
25 23 1 0 0 0 0
33 55 1 0 0 0 0
55 59 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
25 64 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 6 1 0 0 0 0
33 34 1 0 0 0 0
32 33 1 0 0 0 0
23 24 1 1 0 0 0
55 57 1 6 0 0 0
29 28 1 0 0 0 0
55 56 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
29 30 1 6 0 0 0
61 62 1 0 0 0 0
62 63 1 6 0 0 0
28 62 1 0 0 0 0
6 7 1 6 0 0 0
32 31 1 0 0 0 0
28 27 1 0 0 0 0
7 8 2 0 0 0 0
62 23 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
44 51 1 0 0 0 0
42 53 1 0 0 0 0
53 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 40 1 0 0 0 0
40 42 1 0 0 0 0
35 34 1 0 0 0 0
44 43 1 0 0 0 0
38 39 1 0 0 0 0
64 6 1 0 0 0 0
17 19 1 0 0 0 0
19 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
15 17 1 0 0 0 0
64 65 1 0 0 0 0
6 5 1 0 0 0 0
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2 65 1 0 0 0 0
7 9 1 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
10 9 1 0 0 0 0
53 54 1 0 0 0 0
19 20 1 0 0 0 0
64139 1 1 0 0 0
59131 1 1 0 0 0
51 49 1 0 0 0 0
57 58 1 0 0 0 0
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17 18 1 0 0 0 0
15 16 1 0 0 0 0
12 13 1 0 0 0 0
37 38 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
48118 1 0 0 0 0
44114 1 1 0 0 0
47117 1 1 0 0 0
49119 1 1 0 0 0
50120 1 0 0 0 0
51121 1 6 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
52122 1 0 0 0 0
18 84 1 0 0 0 0
17 83 1 6 0 0 0
16 82 1 0 0 0 0
15 81 1 1 0 0 0
10 76 1 6 0 0 0
19 85 1 1 0 0 0
20 86 1 0 0 0 0
13 78 1 0 0 0 0
13 79 1 0 0 0 0
12 77 1 6 0 0 0
14 80 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
33105 1 6 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
26 94 1 0 0 0 0
27 95 1 0 0 0 0
27 96 1 0 0 0 0
22 89 1 0 0 0 0
22 90 1 0 0 0 0
21 87 1 0 0 0 0
21 88 1 0 0 0 0
24 91 1 0 0 0 0
24 92 1 0 0 0 0
24 93 1 0 0 0 0
57128 1 0 0 0 0
57129 1 0 0 0 0
56125 1 0 0 0 0
56126 1 0 0 0 0
56127 1 0 0 0 0
30 98 1 0 0 0 0
30 99 1 0 0 0 0
30100 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
63138 1 0 0 0 0
42113 1 6 0 0 0
41112 1 0 0 0 0
40111 1 1 0 0 0
35106 1 6 0 0 0
53123 1 6 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
37107 1 6 0 0 0
39110 1 0 0 0 0
5 74 1 0 0 0 0
5 75 1 0 0 0 0
4 72 1 0 0 0 0
4 73 1 0 0 0 0
65140 1 0 0 0 0
65141 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
3 69 1 0 0 0 0
3 70 1 0 0 0 0
3 71 1 0 0 0 0
54124 1 0 0 0 0
58130 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030128
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([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@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-35(57)33(55)31(53)25(18-48)61-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-36(58)37(32(54)26(19-49)62-40)64-38-34(56)30(52)24(51)20-60-38/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
> <INCHI_KEY>
KAHNDBHLDRMFKM-UWVSRYDYSA-N
> <FORMULA>
C47H76O18
> <MOLECULAR_WEIGHT>
929.107
> <EXACT_MASS>
928.503165607
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
98.39564132028627
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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-carboxylate
> <ALOGPS_LOGP>
1.03
> <JCHEM_LOGP>
0.1346578339999978
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.201315380794927
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.761745714393546
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662125549
> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996
> <JCHEM_REFRACTIVITY>
226.69450000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.10e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)
RDKit 3D
141148 0 0 0 0 0 0 0 0999 V2000
2.0196 -4.5061 6.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 -3.9987 5.5541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0193 -3.0293 6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -5.2049 5.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -4.8388 4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -4.0703 2.9460 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1042 -3.5941 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7670 -4.2764 1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -2.3565 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -1.7901 2.1637 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2920 -0.4944 1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3983 0.1996 1.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8665 1.5261 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 2.3217 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 0.4311 2.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6838 1.0172 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 -0.9046 2.7450 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8397 -0.6827 3.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6934 -1.6569 3.2801 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1144 -2.9355 3.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 -5.0144 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 -4.3063 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -2.9961 0.8206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6253 -3.4341 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -2.1813 2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 -0.8333 2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 0.0372 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8219 -0.7309 -0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1675 0.1855 -1.5338 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9463 0.9990 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2647 1.2192 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 1.3697 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 1.3496 -3.5403 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1778 2.4674 -3.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 3.4945 -4.5901 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7993 4.1581 -3.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 5.3317 -3.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4777 5.4901 -2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2267 6.6469 -1.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 5.2993 -2.6389 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6709 6.5081 -1.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9734 5.1541 -3.7880 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7721 4.4388 -3.4253 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 4.9544 -2.2856 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6349 4.4394 -1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 4.9373 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4904 4.4789 0.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1761 5.0338 1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 4.8985 -1.1936 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5075 4.3187 -1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 4.4538 -2.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0183 4.9512 -3.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5831 4.4384 -5.0113 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0630 5.4003 -5.9665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 0.0088 -3.9383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2574 0.2494 -5.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 -0.9078 -4.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4997 -1.1713 -3.7541 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 -0.7341 -2.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7932 -1.8939 -2.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5900 -2.7948 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 -2.0677 -0.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4828 -1.7717 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 -2.8908 3.2992 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2928 -3.2843 4.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6735 -3.6768 6.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -5.2064 5.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 -5.0270 7.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -3.5299 7.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -2.1762 6.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8782 -2.6285 5.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4905 -5.6784 6.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -5.9701 4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -4.2455 4.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7491 -5.7580 3.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 -2.3950 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8019 -0.3798 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 1.3316 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 2.0980 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 3.0764 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1588 1.1085 2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3701 1.7139 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4487 -1.5244 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5000 -0.0594 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2667 -1.1194 4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 -2.7469 4.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -5.4425 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -5.8709 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -4.1225 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -5.0163 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 -4.1909 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2635 -2.6036 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -3.9039 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -0.2871 2.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 0.6156 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.7549 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8151 -1.0577 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2414 1.8349 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 1.4569 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2489 0.4144 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 2.2036 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6995 0.9473 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9528 2.3117 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 0.5761 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 1.4710 -4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1518 3.0437 -5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5400 6.2026 -3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 4.6131 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4819 5.5701 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9828 6.7282 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 4.4659 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 6.7523 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 6.1536 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1001 6.0517 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0466 6.0308 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 4.5573 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 3.3880 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 4.8595 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 5.9846 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 4.5326 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3988 3.3591 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 4.7208 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 3.8456 -5.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 5.8965 -6.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4086 0.8333 -4.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 0.7906 -5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8612 -0.6927 -5.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9718 -1.8676 -4.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7973 -0.4284 -5.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0958 -1.7790 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -1.2193 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8296 -1.5326 -3.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2096 -2.5172 -3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -3.2405 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9371 -3.6294 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0320 -1.4652 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 -2.6450 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6313 -0.9893 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 -2.1491 3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 -3.9428 3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 -2.3857 4.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
49 47 1 0
25 26 2 0
26 27 1 0
25 23 1 0
33 55 1 0
55 59 1 0
29 31 1 0
29 59 1 0
25 64 1 0
23 22 1 0
22 21 1 0
21 6 1 0
33 34 1 0
32 33 1 0
23 24 1 1
55 57 1 6
29 28 1 0
55 56 1 0
59 60 1 0
60 61 1 0
29 30 1 6
61 62 1 0
62 63 1 6
28 62 1 0
6 7 1 6
32 31 1 0
28 27 1 0
7 8 2 0
62 23 1 0
47 46 1 0
46 45 1 0
45 44 1 0
47 48 1 0
49 50 1 0
51 52 1 0
44 51 1 0
42 53 1 0
53 35 1 0
35 36 1 0
36 37 1 0
37 40 1 0
40 42 1 0
35 34 1 0
44 43 1 0
38 39 1 0
64 6 1 0
17 19 1 0
19 10 1 0
10 11 1 0
11 12 1 0
12 15 1 0
15 17 1 0
64 65 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 65 1 0
7 9 1 0
2 1 1 1
2 3 1 0
10 9 1 0
53 54 1 0
19 20 1 0
64139 1 1
59131 1 1
51 49 1 0
57 58 1 0
13 14 1 0
28 97 1 1
17 18 1 0
15 16 1 0
12 13 1 0
37 38 1 0
40 41 1 0
42 43 1 0
48118 1 0
44114 1 1
47117 1 1
49119 1 1
50120 1 0
51121 1 6
46115 1 0
46116 1 0
52122 1 0
18 84 1 0
17 83 1 6
16 82 1 0
15 81 1 1
10 76 1 6
19 85 1 1
20 86 1 0
13 78 1 0
13 79 1 0
12 77 1 6
14 80 1 0
32103 1 0
32104 1 0
33105 1 6
31101 1 0
31102 1 0
60132 1 0
60133 1 0
61134 1 0
61135 1 0
26 94 1 0
27 95 1 0
27 96 1 0
22 89 1 0
22 90 1 0
21 87 1 0
21 88 1 0
24 91 1 0
24 92 1 0
24 93 1 0
57128 1 0
57129 1 0
56125 1 0
56126 1 0
56127 1 0
30 98 1 0
30 99 1 0
30100 1 0
63136 1 0
63137 1 0
63138 1 0
42113 1 6
41112 1 0
40111 1 1
35106 1 6
53123 1 6
38108 1 0
38109 1 0
37107 1 6
39110 1 0
5 74 1 0
5 75 1 0
4 72 1 0
4 73 1 0
65140 1 0
65141 1 0
1 66 1 0
1 67 1 0
1 68 1 0
3 69 1 0
3 70 1 0
3 71 1 0
54124 1 0
58130 1 0
M END
PDB for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)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 2.020 -4.506 6.346 0.00 0.00 C+0 HETATM 2 C UNK 0 0.799 -3.999 5.554 0.00 0.00 C+0 HETATM 3 C UNK 0 0.019 -3.029 6.464 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.074 -5.205 5.158 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.219 -4.839 4.217 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.783 -4.070 2.946 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.104 -3.594 2.302 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.767 -4.276 1.528 0.00 0.00 O+0 HETATM 9 O UNK 0 -2.454 -2.357 2.729 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.642 -1.790 2.164 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.292 -0.494 1.657 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.398 0.200 1.077 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.866 1.526 0.522 0.00 0.00 C+0 HETATM 14 O UNK 0 -4.918 2.322 -0.018 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.507 0.431 2.118 0.00 0.00 C+0 HETATM 16 O UNK 0 -6.684 1.017 1.547 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.911 -0.905 2.745 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.840 -0.683 3.820 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.693 -1.657 3.280 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.114 -2.936 3.776 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.056 -5.014 1.960 0.00 0.00 C+0 HETATM 22 C UNK 0 0.324 -4.306 0.654 0.00 0.00 C+0 HETATM 23 C UNK 0 1.153 -2.996 0.821 0.00 0.00 C+0 HETATM 24 C UNK 0 2.625 -3.434 1.088 0.00 0.00 C+0 HETATM 25 C UNK 0 0.715 -2.181 2.057 0.00 0.00 C+0 HETATM 26 C UNK 0 0.771 -0.833 2.064 0.00 0.00 C+0 HETATM 27 C UNK 0 1.218 0.037 0.926 0.00 0.00 C+0 HETATM 28 C UNK 0 1.822 -0.731 -0.272 0.00 0.00 C+0 HETATM 29 C UNK 0 2.167 0.186 -1.534 0.00 0.00 C+0 HETATM 30 C UNK 0 0.946 0.999 -2.027 0.00 0.00 C+0 HETATM 31 C UNK 0 3.265 1.219 -1.100 0.00 0.00 C+0 HETATM 32 C UNK 0 4.445 1.370 -2.066 0.00 0.00 C+0 HETATM 33 C UNK 0 4.043 1.350 -3.540 0.00 0.00 C+0 HETATM 34 O UNK 0 3.178 2.467 -3.767 0.00 0.00 O+0 HETATM 35 C UNK 0 3.729 3.494 -4.590 0.00 0.00 C+0 HETATM 36 O UNK 0 4.799 4.158 -3.919 0.00 0.00 O+0 HETATM 37 C UNK 0 4.437 5.332 -3.186 0.00 0.00 C+0 HETATM 38 C UNK 0 5.478 5.490 -2.065 0.00 0.00 C+0 HETATM 39 O UNK 0 5.227 6.647 -1.269 0.00 0.00 O+0 HETATM 40 C UNK 0 2.996 5.299 -2.639 0.00 0.00 C+0 HETATM 41 O UNK 0 2.671 6.508 -1.927 0.00 0.00 O+0 HETATM 42 C UNK 0 1.973 5.154 -3.788 0.00 0.00 C+0 HETATM 43 O UNK 0 0.772 4.439 -3.425 0.00 0.00 O+0 HETATM 44 C UNK 0 0.076 4.954 -2.286 0.00 0.00 C+0 HETATM 45 O UNK 0 0.635 4.439 -1.079 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.034 4.937 0.079 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.490 4.479 0.102 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.176 5.034 1.224 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.187 4.899 -1.194 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.507 4.319 -1.245 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.377 4.454 -2.410 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.018 4.951 -3.596 0.00 0.00 O+0 HETATM 53 C UNK 0 2.583 4.438 -5.011 0.00 0.00 C+0 HETATM 54 O UNK 0 3.063 5.400 -5.966 0.00 0.00 O+0 HETATM 55 C UNK 0 3.330 0.009 -3.938 0.00 0.00 C+0 HETATM 56 C UNK 0 2.257 0.249 -5.028 0.00 0.00 C+0 HETATM 57 C UNK 0 4.401 -0.908 -4.616 0.00 0.00 C+0 HETATM 58 O UNK 0 5.500 -1.171 -3.754 0.00 0.00 O+0 HETATM 59 C UNK 0 2.755 -0.734 -2.661 0.00 0.00 C+0 HETATM 60 C UNK 0 1.793 -1.894 -2.991 0.00 0.00 C+0 HETATM 61 C UNK 0 1.590 -2.795 -1.773 0.00 0.00 C+0 HETATM 62 C UNK 0 1.025 -2.068 -0.523 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.483 -1.772 -0.807 0.00 0.00 C+0 HETATM 64 C UNK 0 0.161 -2.891 3.299 0.00 0.00 C+0 HETATM 65 C UNK 0 1.293 -3.284 4.277 0.00 0.00 C+0 HETATM 66 H UNK 0 2.674 -3.677 6.639 0.00 0.00 H+0 HETATM 67 H UNK 0 2.618 -5.206 5.752 0.00 0.00 H+0 HETATM 68 H UNK 0 1.710 -5.027 7.260 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.301 -3.530 7.385 0.00 0.00 H+0 HETATM 70 H UNK 0 0.644 -2.176 6.752 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.878 -2.628 5.984 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.491 -5.678 6.057 0.00 0.00 H+0 HETATM 73 H UNK 0 0.548 -5.970 4.677 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.957 -4.245 4.774 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.749 -5.758 3.933 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.030 -2.395 1.335 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.802 -0.380 0.236 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.127 1.332 -0.263 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.365 2.098 1.310 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.476 3.076 -0.472 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.159 1.109 2.907 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.370 1.714 0.927 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.449 -1.524 2.016 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.500 -0.059 3.452 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.267 -1.119 4.136 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.900 -2.747 4.329 0.00 0.00 H+0 HETATM 87 H UNK 0 0.843 -5.442 2.417 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.697 -5.871 1.712 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.605 -4.122 0.114 0.00 0.00 H+0 HETATM 90 H UNK 0 0.878 -5.016 0.026 0.00 0.00 H+0 HETATM 91 H UNK 0 2.690 -4.191 1.873 0.00 0.00 H+0 HETATM 92 H UNK 0 3.264 -2.604 1.405 0.00 0.00 H+0 HETATM 93 H UNK 0 3.092 -3.904 0.220 0.00 0.00 H+0 HETATM 94 H UNK 0 0.437 -0.287 2.945 0.00 0.00 H+0 HETATM 95 H UNK 0 0.340 0.616 0.626 0.00 0.00 H+0 HETATM 96 H UNK 0 1.949 0.755 1.315 0.00 0.00 H+0 HETATM 97 H UNK 0 2.815 -1.058 0.065 0.00 0.00 H+0 HETATM 98 H UNK 0 1.241 1.835 -2.661 0.00 0.00 H+0 HETATM 99 H UNK 0 0.385 1.457 -1.211 0.00 0.00 H+0 HETATM 100 H UNK 0 0.249 0.414 -2.626 0.00 0.00 H+0 HETATM 101 H UNK 0 2.808 2.204 -0.934 0.00 0.00 H+0 HETATM 102 H UNK 0 3.700 0.947 -0.130 0.00 0.00 H+0 HETATM 103 H UNK 0 4.953 2.312 -1.832 0.00 0.00 H+0 HETATM 104 H UNK 0 5.175 0.576 -1.867 0.00 0.00 H+0 HETATM 105 H UNK 0 4.953 1.471 -4.142 0.00 0.00 H+0 HETATM 106 H UNK 0 4.152 3.044 -5.496 0.00 0.00 H+0 HETATM 107 H UNK 0 4.540 6.203 -3.846 0.00 0.00 H+0 HETATM 108 H UNK 0 5.474 4.613 -1.409 0.00 0.00 H+0 HETATM 109 H UNK 0 6.482 5.570 -2.496 0.00 0.00 H+0 HETATM 110 H UNK 0 5.983 6.728 -0.658 0.00 0.00 H+0 HETATM 111 H UNK 0 2.904 4.466 -1.936 0.00 0.00 H+0 HETATM 112 H UNK 0 3.472 6.752 -1.412 0.00 0.00 H+0 HETATM 113 H UNK 0 1.643 6.154 -4.101 0.00 0.00 H+0 HETATM 114 H UNK 0 0.100 6.052 -2.305 0.00 0.00 H+0 HETATM 115 H UNK 0 0.047 6.031 0.119 0.00 0.00 H+0 HETATM 116 H UNK 0 0.489 4.557 0.964 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.529 3.388 0.199 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.126 4.859 1.077 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.342 5.985 -1.208 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.820 4.533 -2.152 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.399 3.359 -2.486 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.409 4.721 -4.325 0.00 0.00 H+0 HETATM 123 H UNK 0 1.811 3.846 -5.517 0.00 0.00 H+0 HETATM 124 H UNK 0 2.291 5.896 -6.291 0.00 0.00 H+0 HETATM 125 H UNK 0 1.409 0.833 -4.667 0.00 0.00 H+0 HETATM 126 H UNK 0 2.685 0.791 -5.880 0.00 0.00 H+0 HETATM 127 H UNK 0 1.861 -0.693 -5.422 0.00 0.00 H+0 HETATM 128 H UNK 0 3.972 -1.868 -4.920 0.00 0.00 H+0 HETATM 129 H UNK 0 4.797 -0.428 -5.519 0.00 0.00 H+0 HETATM 130 H UNK 0 6.096 -1.779 -4.226 0.00 0.00 H+0 HETATM 131 H UNK 0 3.625 -1.219 -2.192 0.00 0.00 H+0 HETATM 132 H UNK 0 0.830 -1.533 -3.361 0.00 0.00 H+0 HETATM 133 H UNK 0 2.210 -2.517 -3.790 0.00 0.00 H+0 HETATM 134 H UNK 0 2.564 -3.240 -1.561 0.00 0.00 H+0 HETATM 135 H UNK 0 0.937 -3.629 -2.057 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.032 -1.465 0.087 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.999 -2.645 -1.218 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.631 -0.989 -1.545 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.433 -2.149 3.850 0.00 0.00 H+0 HETATM 140 H UNK 0 2.010 -3.943 3.781 0.00 0.00 H+0 HETATM 141 H UNK 0 1.860 -2.386 4.557 0.00 0.00 H+0 CONECT 1 2 66 67 68 CONECT 2 4 65 1 3 CONECT 3 2 69 70 71 CONECT 4 5 2 72 73 CONECT 5 6 4 74 75 CONECT 6 21 7 64 5 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 19 11 9 76 CONECT 11 10 12 CONECT 12 11 15 13 77 CONECT 13 14 12 78 79 CONECT 14 13 80 CONECT 15 12 17 16 81 CONECT 16 15 82 CONECT 17 19 15 18 83 CONECT 18 17 84 CONECT 19 17 10 20 85 CONECT 20 19 86 CONECT 21 22 6 87 88 CONECT 22 23 21 89 90 CONECT 23 25 22 24 62 CONECT 24 23 91 92 93 CONECT 25 26 23 64 CONECT 26 25 27 94 CONECT 27 26 28 95 96 CONECT 28 29 62 27 97 CONECT 29 31 59 28 30 CONECT 30 29 98 99 100 CONECT 31 29 32 101 102 CONECT 32 33 31 103 104 CONECT 33 55 34 32 105 CONECT 34 33 35 CONECT 35 53 36 34 106 CONECT 36 35 37 CONECT 37 36 40 38 107 CONECT 38 39 37 108 109 CONECT 39 38 110 CONECT 40 37 42 41 111 CONECT 41 40 112 CONECT 42 53 40 43 113 CONECT 43 44 42 CONECT 44 45 51 43 114 CONECT 45 46 44 CONECT 46 47 45 115 116 CONECT 47 49 46 48 117 CONECT 48 47 118 CONECT 49 47 50 51 119 CONECT 50 49 120 CONECT 51 52 44 49 121 CONECT 52 51 122 CONECT 53 42 35 54 123 CONECT 54 53 124 CONECT 55 33 59 57 56 CONECT 56 55 125 126 127 CONECT 57 55 58 128 129 CONECT 58 57 130 CONECT 59 55 29 60 131 CONECT 60 59 61 132 133 CONECT 61 60 62 134 135 CONECT 62 61 63 28 23 CONECT 63 62 136 137 138 CONECT 64 25 6 65 139 CONECT 65 64 2 140 141 CONECT 66 1 CONECT 67 1 CONECT 68 1 CONECT 69 3 CONECT 70 3 CONECT 71 3 CONECT 72 4 CONECT 73 4 CONECT 74 5 CONECT 75 5 CONECT 76 10 CONECT 77 12 CONECT 78 13 CONECT 79 13 CONECT 80 14 CONECT 81 15 CONECT 82 16 CONECT 83 17 CONECT 84 18 CONECT 85 19 CONECT 86 20 CONECT 87 21 CONECT 88 21 CONECT 89 22 CONECT 90 22 CONECT 91 24 CONECT 92 24 CONECT 93 24 CONECT 94 26 CONECT 95 27 CONECT 96 27 CONECT 97 28 CONECT 98 30 CONECT 99 30 CONECT 100 30 CONECT 101 31 CONECT 102 31 CONECT 103 32 CONECT 104 32 CONECT 105 33 CONECT 106 35 CONECT 107 37 CONECT 108 38 CONECT 109 38 CONECT 110 39 CONECT 111 40 CONECT 112 41 CONECT 113 42 CONECT 114 44 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 50 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 54 CONECT 125 56 CONECT 126 56 CONECT 127 56 CONECT 128 57 CONECT 129 57 CONECT 130 58 CONECT 131 59 CONECT 132 60 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 63 CONECT 137 63 CONECT 138 63 CONECT 139 64 CONECT 140 65 CONECT 141 65 MASTER 0 0 0 0 0 0 0 0 141 0 296 0 END 3D PDB for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)SMILES for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([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@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-35(57)33(55)31(53)25(18-48)61-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-36(58)37(32(54)26(19-49)62-40)64-38-34(56)30(52)24(51)20-60-38/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1 Structure for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+)
3D Structure for NP0030128 (hederagenin 3-O-[beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranoside]-28-O-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H76O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 929.1070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 928.50317 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-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-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([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@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-35(57)33(55)31(53)25(18-48)61-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-36(58)37(32(54)26(19-49)62-40)64-38-34(56)30(52)24(51)20-60-38/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KAHNDBHLDRMFKM-UWVSRYDYSA-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 |
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| 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 | 17250525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16091955 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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