Showing NP-Card for 23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+ (NP0039374)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:49:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+ is found in A. lilacinum and A.sordidum. 23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+ was first documented in 2010 (Timite, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)
Mrv1652306202123493D
165173 0 0 0 0 999 V2000
3.7330 2.8283 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.4660 -0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5639 1.2910 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 1.4064 0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8362 1.4035 1.8843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7548 0.3101 1.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6321 0.7036 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 0.3168 3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 1.5873 2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 2.1407 3.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6892 3.3389 2.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 4.0263 3.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0692 5.3070 2.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0144 6.2733 2.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 7.2616 3.4270 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3304 6.6517 4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 7.5465 5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1908 7.1990 6.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2088 5.8096 6.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 9.0444 5.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6381 9.3204 5.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8526 9.9802 4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3123 -1.0752 2.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.0312 -6.0481 -4.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -5.2939 -3.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3443 10.2303 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 7.7907 3.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
3.7330 2.8283 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.4660 -0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5639 1.2910 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 1.4064 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8362 1.4035 1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 0.3101 1.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6321 0.7036 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 0.3168 3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 1.5873 2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 2.1407 3.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6892 3.3389 2.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 4.0263 3.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0692 5.3070 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 6.2733 2.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 7.2616 3.4270 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3304 6.6517 4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 7.5465 5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1908 7.1990 6.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 5.8096 6.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 9.0444 5.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6381 9.3204 5.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 9.4496 4.2979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8526 9.9802 4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 8.2813 3.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0360 8.7919 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 3.1281 3.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.7332 0.9592 3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.1730 5.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9335 0.7665 5.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2384 0.0205 7.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3224 0.7929 7.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8691 2.1261 8.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7049 -1.3963 6.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.4073 1.1388 3.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0730 -0.0186 4.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 -1.0752 2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2664 -2.1914 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -2.3250 0.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6996 -3.0041 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 -0.9184 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -0.6740 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -1.6870 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 -3.1294 -0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4417 -4.2686 -1.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6885 -4.2739 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 -4.0278 -2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 -5.2076 -3.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 -6.5754 -3.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9120 -7.3238 -2.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -6.4813 -2.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0976 -7.9063 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -5.9153 -3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0312 -6.0481 -4.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -5.2939 -3.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -4.8935 -4.0978 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5996 -4.7984 -3.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -4.1536 -4.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1662 -2.9343 -3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 -1.8786 -3.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -3.8624 -5.6477 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3413 -3.1480 -6.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -3.1437 -5.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1805 -1.7164 -5.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -3.5443 -4.7401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6374 -3.5143 -5.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 -5.6747 -1.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5685 -5.6566 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 -4.7134 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -3.2202 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6625 -2.6343 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.2587 0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3900 0.3105 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 3.0401 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 3.6443 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 2.8704 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0779 0.3359 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 2.0897 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 1.3120 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 0.5069 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6041 2.2571 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 1.2954 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 2.3952 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 2.4102 3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 4.2789 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 5.0787 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 5.7379 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 7.7386 3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 7.2743 6.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 7.7746 7.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 7.3755 5.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 5.3494 6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 9.6394 6.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 10.2886 5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 10.2668 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 10.2303 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 7.7907 3.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 8.0019 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 3.6397 3.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 2.0911 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 2.0715 4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 0.1654 5.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -0.0037 7.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2407 0.8697 7.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 0.3245 8.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 2.4591 7.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6371 -1.3621 6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 -3.0851 7.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -2.3003 6.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -3.6937 4.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -1.2529 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 -1.2727 3.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 0.7447 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -0.0667 4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 -1.3246 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -1.0575 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -3.1383 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -2.0091 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -2.5262 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 -4.0375 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -2.9967 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 0.3348 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7980 -1.4547 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -1.5543 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 -3.2880 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -4.9603 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -3.2843 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 -4.6191 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -3.7508 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 -3.1618 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -5.0270 -4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 -5.2055 -2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -7.1412 -3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 -7.4326 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -8.4056 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -8.5312 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -7.8914 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 -5.6860 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -4.8660 -4.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0829 -2.5314 -3.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 -3.2377 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -1.5055 -4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -4.8330 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -2.2312 -6.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -3.3524 -6.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 -1.3158 -5.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -2.7814 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3401 -4.4368 -5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 -6.2856 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -6.6676 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 -5.4048 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 -5.0756 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -4.8292 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 -2.9316 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -1.5417 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -2.9762 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 1.1767 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -0.6204 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 0.3791 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
47 48 2 0
48 49 1 0
51 50 1 0
54 55 1 0
45 46 1 6
55 56 1 0
69 70 1 0
71 72 1 0
65 66 1 0
62 71 1 0
71 69 1 0
69 67 1 0
67 64 1 0
64 63 1 0
63 62 1 0
67 68 1 0
57 58 1 0
51 52 1 1
54 53 1 0
76 77 1 1
55 57 1 0
47 45 1 0
57 73 1 0
51 53 1 0
51 73 1 0
47 78 1 0
45 44 1 0
44 43 1 0
18 19 1 0
15 24 1 0
24 22 1 0
22 20 1 0
20 17 1 0
17 16 1 0
16 15 1 0
20 21 1 0
22 23 1 0
24 25 1 0
43 6 1 0
15 14 1 0
78 6 1 0
73 74 1 0
74 75 1 0
75 76 1 0
50 76 1 0
78 79 1 0
6 5 1 0
57 59 1 6
5 4 1 0
7 9 1 0
4 2 1 0
7 8 2 0
2 79 1 0
59 61 1 0
2 1 1 6
59 60 2 0
2 3 1 0
50 49 1 0
37 38 1 0
39 40 1 0
10 41 1 0
41 28 1 0
28 26 1 0
26 12 1 0
12 11 1 0
11 10 1 0
26 27 1 0
28 29 1 0
41 42 1 0
13 14 1 0
30 39 1 0
39 37 1 0
37 35 1 0
35 32 1 0
32 31 1 0
31 30 1 0
35 36 1 0
6 7 1 1
32 33 1 0
76 45 1 0
33 34 1 0
64 65 1 0
62 61 1 0
17 18 1 0
30 29 1 0
12 13 1 0
10 9 1 0
56140 1 0
54137 1 0
54138 1 0
55139 1 6
53135 1 0
53136 1 0
73155 1 1
74156 1 0
74157 1 0
75158 1 0
75159 1 0
48128 1 0
49129 1 0
49130 1 0
50131 1 6
46125 1 0
46126 1 0
46127 1 0
58141 1 0
58142 1 0
58143 1 0
52132 1 0
52133 1 0
52134 1 0
77160 1 0
77161 1 0
77162 1 0
44123 1 0
44124 1 0
43121 1 0
43122 1 0
78163 1 6
5 88 1 0
5 89 1 0
4 86 1 0
4 87 1 0
79164 1 0
79165 1 0
1 80 1 0
1 81 1 0
1 82 1 0
3 83 1 0
3 84 1 0
3 85 1 0
62144 1 6
67149 1 6
69151 1 6
70152 1 0
71153 1 1
72154 1 0
65146 1 0
65147 1 0
64145 1 6
66148 1 0
68150 1 0
23102 1 0
15 94 1 6
20 99 1 1
21100 1 0
22101 1 6
24103 1 1
25104 1 0
18 96 1 0
18 97 1 0
17 95 1 1
19 98 1 0
30108 1 1
35113 1 6
36114 1 0
37115 1 1
38116 1 0
39117 1 6
40118 1 0
32109 1 1
10 90 1 1
26105 1 1
27106 1 0
28107 1 1
41119 1 6
42120 1 0
13 92 1 0
13 93 1 0
12 91 1 1
33110 1 0
33111 1 0
34112 1 0
M END
3D SDF for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)
Mrv1652306202123493D
165173 0 0 0 0 999 V2000
3.7330 2.8283 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.4660 -0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5639 1.2910 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 1.4064 0.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8362 1.4035 1.8843 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7548 0.3101 1.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6321 0.7036 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 0.3168 3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 1.5873 2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 2.1407 3.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6892 3.3389 2.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 4.0263 3.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0692 5.3070 2.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0144 6.2733 2.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 7.2616 3.4270 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3304 6.6517 4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 7.5465 5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1908 7.1990 6.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2088 5.8096 6.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 9.0444 5.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6381 9.3204 5.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 9.4496 4.2979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8526 9.9802 4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 8.2813 3.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0360 8.7919 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 3.1281 3.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5272 2.8218 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 1.8315 3.9198 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7332 0.9592 3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.1730 5.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9335 0.7665 5.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2384 0.0205 7.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3224 0.7929 7.7963 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8691 2.1261 8.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7049 -1.3963 6.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9636 -2.1614 7.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6255 -2.0967 5.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1112 -3.3858 5.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 -1.2655 4.6434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1416 -1.9416 3.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 1.1388 3.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0730 -0.0186 4.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 -1.0752 2.0926 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2664 -2.1914 1.9530 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6302 -2.3250 0.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6996 -3.0041 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 -0.9184 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -0.6740 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -1.6870 -1.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4130 -3.1294 -0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4417 -4.2686 -1.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6885 -4.2739 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 -4.0278 -2.6542 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7159 -5.2076 -3.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0682 -6.5754 -3.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9120 -7.3238 -2.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -6.4813 -2.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0976 -7.9063 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -5.9153 -3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0312 -6.0481 -4.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -5.2939 -3.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -4.8935 -4.0978 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5996 -4.7984 -3.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -4.1536 -4.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1662 -2.9343 -3.3914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2165 -1.8786 -3.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -3.8624 -5.6477 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3413 -3.1480 -6.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -3.1437 -5.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1805 -1.7164 -5.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -3.5443 -4.7401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6374 -3.5143 -5.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 -5.6747 -1.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5685 -5.6566 -0.2516 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4952 -4.7134 0.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2625 -3.2202 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6625 -2.6343 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.2587 0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3900 0.3105 -0.8221 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8893 3.0401 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 3.6443 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 2.8704 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0779 0.3359 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 2.0897 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 1.3120 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 0.5069 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6041 2.2571 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 1.2954 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 2.3952 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 2.4102 3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 4.2789 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 5.0787 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 5.7379 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 7.7386 3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 7.2743 6.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 7.7746 7.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 7.3755 5.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 5.3494 6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 9.6394 6.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 10.2886 5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 10.2668 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 10.2303 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 7.7907 3.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 8.0019 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 3.6397 3.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 2.0911 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 2.0715 4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 0.1654 5.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -0.0037 7.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2407 0.8697 7.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 0.3245 8.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 2.4591 7.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6371 -1.3621 6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 -3.0851 7.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -2.3003 6.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -3.6937 4.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -1.2529 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 -1.2727 3.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 0.7447 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -0.0667 4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 -1.3246 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -1.0575 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -3.1383 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -2.0091 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -2.5262 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 -4.0375 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -2.9967 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 0.3348 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7980 -1.4547 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -1.5543 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 -3.2880 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -4.9603 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -3.2843 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 -4.6191 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -3.7508 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 -3.1618 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -5.0270 -4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 -5.2055 -2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -7.1412 -3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 -7.4326 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -8.4056 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -8.5312 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -7.8914 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 -5.6860 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -4.8660 -4.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0829 -2.5314 -3.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 -3.2377 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -1.5055 -4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -4.8330 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -2.2312 -6.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -3.3524 -6.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 -1.3158 -5.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -2.7814 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3401 -4.4368 -5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 -6.2856 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -6.6676 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 -5.4048 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 -5.0756 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -4.8292 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 -2.9316 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -1.5417 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -2.9762 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 1.1767 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -0.6204 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 0.3791 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
51 50 1 0 0 0 0
54 55 1 0 0 0 0
45 46 1 6 0 0 0
55 56 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
65 66 1 0 0 0 0
62 71 1 0 0 0 0
71 69 1 0 0 0 0
69 67 1 0 0 0 0
67 64 1 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
67 68 1 0 0 0 0
57 58 1 0 0 0 0
51 52 1 1 0 0 0
54 53 1 0 0 0 0
76 77 1 1 0 0 0
55 57 1 0 0 0 0
47 45 1 0 0 0 0
57 73 1 0 0 0 0
51 53 1 0 0 0 0
51 73 1 0 0 0 0
47 78 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
18 19 1 0 0 0 0
15 24 1 0 0 0 0
24 22 1 0 0 0 0
22 20 1 0 0 0 0
20 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
43 6 1 0 0 0 0
15 14 1 0 0 0 0
78 6 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
50 76 1 0 0 0 0
78 79 1 0 0 0 0
6 5 1 0 0 0 0
57 59 1 6 0 0 0
5 4 1 0 0 0 0
7 9 1 0 0 0 0
4 2 1 0 0 0 0
7 8 2 0 0 0 0
2 79 1 0 0 0 0
59 61 1 0 0 0 0
2 1 1 6 0 0 0
59 60 2 0 0 0 0
2 3 1 0 0 0 0
50 49 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
10 41 1 0 0 0 0
41 28 1 0 0 0 0
28 26 1 0 0 0 0
26 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
41 42 1 0 0 0 0
13 14 1 0 0 0 0
30 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
35 36 1 0 0 0 0
6 7 1 1 0 0 0
32 33 1 0 0 0 0
76 45 1 0 0 0 0
33 34 1 0 0 0 0
64 65 1 0 0 0 0
62 61 1 0 0 0 0
17 18 1 0 0 0 0
30 29 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
56140 1 0 0 0 0
54137 1 0 0 0 0
54138 1 0 0 0 0
55139 1 6 0 0 0
53135 1 0 0 0 0
53136 1 0 0 0 0
73155 1 1 0 0 0
74156 1 0 0 0 0
74157 1 0 0 0 0
75158 1 0 0 0 0
75159 1 0 0 0 0
48128 1 0 0 0 0
49129 1 0 0 0 0
49130 1 0 0 0 0
50131 1 6 0 0 0
46125 1 0 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
58141 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
52132 1 0 0 0 0
52133 1 0 0 0 0
52134 1 0 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
77162 1 0 0 0 0
44123 1 0 0 0 0
44124 1 0 0 0 0
43121 1 0 0 0 0
43122 1 0 0 0 0
78163 1 6 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
79164 1 0 0 0 0
79165 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
62144 1 6 0 0 0
67149 1 6 0 0 0
69151 1 6 0 0 0
70152 1 0 0 0 0
71153 1 1 0 0 0
72154 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
64145 1 6 0 0 0
66148 1 0 0 0 0
68150 1 0 0 0 0
23102 1 0 0 0 0
15 94 1 6 0 0 0
20 99 1 1 0 0 0
21100 1 0 0 0 0
22101 1 6 0 0 0
24103 1 1 0 0 0
25104 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
17 95 1 1 0 0 0
19 98 1 0 0 0 0
30108 1 1 0 0 0
35113 1 6 0 0 0
36114 1 0 0 0 0
37115 1 1 0 0 0
38116 1 0 0 0 0
39117 1 6 0 0 0
40118 1 0 0 0 0
32109 1 1 0 0 0
10 90 1 1 0 0 0
26105 1 1 0 0 0
27106 1 0 0 0 0
28107 1 1 0 0 0
41119 1 6 0 0 0
42120 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
12 91 1 1 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
34112 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039374
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)O[C@@]4([H])O[C@@]([H])(C([H])([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]4([H])O[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(69)42(77-44-39(67)36(64)32(60)25(19-56)74-44)34(62)27(76-46)21-72-43-38(66)35(63)31(59)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,29(50)9-12-52(28,51)5)47(70)78-45-40(68)37(65)33(61)26(20-57)75-45/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,50+,51+,52+,53-,54-/m0/s1
> <INCHI_KEY>
MSUUUZDNCJIIQO-STISCYAJSA-N
> <FORMULA>
C54H86O25
> <MOLECULAR_WEIGHT>
1135.257
> <EXACT_MASS>
1134.545818269
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
115.95214577980565
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8a-(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 4-(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate
> <ALOGPS_LOGP>
0.33
> <JCHEM_LOGP>
-2.291281445666666
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.080839274371481
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.66789521032782
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655556281859531
> <JCHEM_POLAR_SURFACE_AREA>
411.43000000000006
> <JCHEM_REFRACTIVITY>
265.03070000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.20e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8a-(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 4-(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
3.7330 2.8283 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 1.4660 -0.6142 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5639 1.2910 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 1.4064 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8362 1.4035 1.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 0.3101 1.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6321 0.7036 2.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 0.3168 3.8322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 1.5873 2.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2411 2.1407 3.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6892 3.3389 2.3747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7381 4.0263 3.0758 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0692 5.3070 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 6.2733 2.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2819 7.2616 3.4270 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3304 6.6517 4.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 7.5465 5.8365 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1908 7.1990 6.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2088 5.8096 6.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 9.0444 5.5031 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6381 9.3204 5.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 9.4496 4.2979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8526 9.9802 4.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1377 8.2813 3.3430 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0360 8.7919 2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 3.1281 3.2065 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5272 2.8218 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 1.8315 3.9198 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7332 0.9592 3.8892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 0.1730 5.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9335 0.7665 5.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2384 0.0205 7.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3224 0.7929 7.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8691 2.1261 8.0476 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7049 -1.3963 6.6873 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9636 -2.1614 7.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6255 -2.0967 5.8633 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1112 -3.3858 5.4536 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2352 -1.2655 4.6434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1416 -1.9416 3.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 1.1388 3.2191 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0730 -0.0186 4.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3123 -1.0752 2.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2664 -2.1914 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 -2.3250 0.5336 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6996 -3.0041 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 -0.9184 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -0.6740 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8762 -1.6870 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 -3.1294 -0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4417 -4.2686 -1.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6885 -4.2739 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9720 -4.0278 -2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7159 -5.2076 -3.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0682 -6.5754 -3.0359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9120 -7.3238 -2.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6346 -6.4813 -2.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0976 -7.9063 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -5.9153 -3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0312 -6.0481 -4.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 -5.2939 -3.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3266 -4.8935 -4.0978 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5996 -4.7984 -3.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6535 -4.1536 -4.1825 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1662 -2.9343 -3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 -1.8786 -3.2988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -3.8624 -5.6477 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3413 -3.1480 -6.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9587 -3.1437 -5.8087 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1805 -1.7164 -5.7856 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 -3.5443 -4.7401 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6374 -3.5143 -5.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 -5.6747 -1.0932 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5685 -5.6566 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 -4.7134 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -3.2202 0.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6625 -2.6343 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.2587 0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3900 0.3105 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8893 3.0401 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 3.6443 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 2.8704 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0779 0.3359 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3044 2.0897 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2144 1.3120 -2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 0.5069 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6041 2.2571 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3009 1.2954 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 2.3952 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 2.4102 3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 4.2789 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 5.0787 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0267 5.7379 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 7.7386 3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9526 7.2743 6.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 7.7746 7.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0404 7.3755 5.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 5.3494 6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0082 9.6394 6.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 10.2886 5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8930 10.2668 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3443 10.2303 3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 7.7907 3.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 8.0019 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7627 3.6397 3.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1603 2.0911 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 2.0715 4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 0.1654 5.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -0.0037 7.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2407 0.8697 7.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 0.3245 8.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5600 2.4591 7.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6371 -1.3621 6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 -3.0851 7.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -2.3003 6.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -3.6937 4.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 -1.2529 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 -1.2727 3.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 0.7447 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 -0.0667 4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 -1.3246 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6538 -1.0575 3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -3.1383 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 -2.0091 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -2.5262 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 -4.0375 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 -2.9967 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 0.3348 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7980 -1.4547 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 -1.5543 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3867 -3.2880 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 -4.9603 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1513 -3.2843 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4560 -4.6191 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1394 -3.7508 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 -3.1618 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -5.0270 -4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7594 -5.2055 -2.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -7.1412 -3.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 -7.4326 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -8.4056 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1831 -8.5312 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 -7.8914 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 -5.6860 -4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -4.8660 -4.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0829 -2.5314 -3.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3950 -3.2377 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -1.5055 -4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -4.8330 -6.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -2.2312 -6.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5770 -3.3524 -6.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2916 -1.3158 -5.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 -2.7814 -3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3401 -4.4368 -5.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 -6.2856 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7601 -6.6676 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4379 -5.4048 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 -5.0756 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3994 -4.8292 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 -2.9316 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -1.5417 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3517 -2.9762 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 1.1767 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9584 -0.6204 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 0.3791 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
47 48 2 0
48 49 1 0
51 50 1 0
54 55 1 0
45 46 1 6
55 56 1 0
69 70 1 0
71 72 1 0
65 66 1 0
62 71 1 0
71 69 1 0
69 67 1 0
67 64 1 0
64 63 1 0
63 62 1 0
67 68 1 0
57 58 1 0
51 52 1 1
54 53 1 0
76 77 1 1
55 57 1 0
47 45 1 0
57 73 1 0
51 53 1 0
51 73 1 0
47 78 1 0
45 44 1 0
44 43 1 0
18 19 1 0
15 24 1 0
24 22 1 0
22 20 1 0
20 17 1 0
17 16 1 0
16 15 1 0
20 21 1 0
22 23 1 0
24 25 1 0
43 6 1 0
15 14 1 0
78 6 1 0
73 74 1 0
74 75 1 0
75 76 1 0
50 76 1 0
78 79 1 0
6 5 1 0
57 59 1 6
5 4 1 0
7 9 1 0
4 2 1 0
7 8 2 0
2 79 1 0
59 61 1 0
2 1 1 6
59 60 2 0
2 3 1 0
50 49 1 0
37 38 1 0
39 40 1 0
10 41 1 0
41 28 1 0
28 26 1 0
26 12 1 0
12 11 1 0
11 10 1 0
26 27 1 0
28 29 1 0
41 42 1 0
13 14 1 0
30 39 1 0
39 37 1 0
37 35 1 0
35 32 1 0
32 31 1 0
31 30 1 0
35 36 1 0
6 7 1 1
32 33 1 0
76 45 1 0
33 34 1 0
64 65 1 0
62 61 1 0
17 18 1 0
30 29 1 0
12 13 1 0
10 9 1 0
56140 1 0
54137 1 0
54138 1 0
55139 1 6
53135 1 0
53136 1 0
73155 1 1
74156 1 0
74157 1 0
75158 1 0
75159 1 0
48128 1 0
49129 1 0
49130 1 0
50131 1 6
46125 1 0
46126 1 0
46127 1 0
58141 1 0
58142 1 0
58143 1 0
52132 1 0
52133 1 0
52134 1 0
77160 1 0
77161 1 0
77162 1 0
44123 1 0
44124 1 0
43121 1 0
43122 1 0
78163 1 6
5 88 1 0
5 89 1 0
4 86 1 0
4 87 1 0
79164 1 0
79165 1 0
1 80 1 0
1 81 1 0
1 82 1 0
3 83 1 0
3 84 1 0
3 85 1 0
62144 1 6
67149 1 6
69151 1 6
70152 1 0
71153 1 1
72154 1 0
65146 1 0
65147 1 0
64145 1 6
66148 1 0
68150 1 0
23102 1 0
15 94 1 6
20 99 1 1
21100 1 0
22101 1 6
24103 1 1
25104 1 0
18 96 1 0
18 97 1 0
17 95 1 1
19 98 1 0
30108 1 1
35113 1 6
36114 1 0
37115 1 1
38116 1 0
39117 1 6
40118 1 0
32109 1 1
10 90 1 1
26105 1 1
27106 1 0
28107 1 1
41119 1 6
42120 1 0
13 92 1 0
13 93 1 0
12 91 1 1
33110 1 0
33111 1 0
34112 1 0
M END
PDB for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.733 2.828 -0.903 0.00 0.00 C+0 HETATM 2 C UNK 0 4.391 1.466 -0.614 0.00 0.00 C+0 HETATM 3 C UNK 0 5.564 1.291 -1.599 0.00 0.00 C+0 HETATM 4 C UNK 0 4.936 1.406 0.825 0.00 0.00 C+0 HETATM 5 C UNK 0 3.836 1.403 1.884 0.00 0.00 C+0 HETATM 6 C UNK 0 2.755 0.310 1.691 0.00 0.00 C+0 HETATM 7 C UNK 0 1.632 0.704 2.670 0.00 0.00 C+0 HETATM 8 O UNK 0 1.551 0.317 3.832 0.00 0.00 O+0 HETATM 9 O UNK 0 0.759 1.587 2.135 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.241 2.141 3.010 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.689 3.339 2.375 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.738 4.026 3.076 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.069 5.307 2.292 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.014 6.273 2.421 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.282 7.262 3.427 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.330 6.652 4.714 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.149 7.547 5.837 0.00 0.00 C+0 HETATM 18 C UNK 0 0.191 7.199 6.503 0.00 0.00 C+0 HETATM 19 O UNK 0 0.209 5.810 6.838 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.260 9.044 5.503 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.638 9.320 5.194 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.400 9.450 4.298 0.00 0.00 C+0 HETATM 23 O UNK 0 0.853 9.980 4.750 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.138 8.281 3.343 0.00 0.00 C+0 HETATM 25 O UNK 0 0.036 8.792 2.012 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.974 3.128 3.207 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.527 2.822 1.921 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.588 1.831 3.920 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.733 0.959 3.889 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.885 0.173 5.077 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.934 0.767 5.843 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.238 0.021 7.037 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.322 0.793 7.796 0.00 0.00 C+0 HETATM 34 O UNK 0 -5.869 2.126 8.048 0.00 0.00 O+0 HETATM 35 C UNK 0 -5.705 -1.396 6.687 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.964 -2.161 7.865 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.625 -2.097 5.863 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.111 -3.386 5.454 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.235 -1.266 4.643 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.142 -1.942 3.997 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.407 1.139 3.219 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.073 -0.019 4.017 0.00 0.00 O+0 HETATM 43 C UNK 0 3.312 -1.075 2.093 0.00 0.00 C+0 HETATM 44 C UNK 0 2.266 -2.191 1.953 0.00 0.00 C+0 HETATM 45 C UNK 0 1.630 -2.325 0.534 0.00 0.00 C+0 HETATM 46 C UNK 0 2.700 -3.004 -0.363 0.00 0.00 C+0 HETATM 47 C UNK 0 1.304 -0.918 -0.041 0.00 0.00 C+0 HETATM 48 C UNK 0 0.172 -0.674 -0.737 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.876 -1.687 -1.105 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.413 -3.129 -0.839 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.442 -4.269 -1.212 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.688 -4.274 -0.292 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.972 -4.028 -2.654 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.716 -5.208 -3.285 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.068 -6.575 -3.036 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.912 -7.324 -2.150 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.635 -6.481 -2.443 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.098 -7.906 -2.180 0.00 0.00 C+0 HETATM 59 C UNK 0 0.262 -5.915 -3.556 0.00 0.00 C+0 HETATM 60 O UNK 0 0.031 -6.048 -4.757 0.00 0.00 O+0 HETATM 61 O UNK 0 1.370 -5.294 -3.099 0.00 0.00 O+0 HETATM 62 C UNK 0 2.327 -4.894 -4.098 0.00 0.00 C+0 HETATM 63 O UNK 0 3.600 -4.798 -3.448 0.00 0.00 O+0 HETATM 64 C UNK 0 4.654 -4.154 -4.183 0.00 0.00 C+0 HETATM 65 C UNK 0 5.166 -2.934 -3.391 0.00 0.00 C+0 HETATM 66 O UNK 0 4.216 -1.879 -3.299 0.00 0.00 O+0 HETATM 67 C UNK 0 4.303 -3.862 -5.648 0.00 0.00 C+0 HETATM 68 O UNK 0 5.341 -3.148 -6.318 0.00 0.00 O+0 HETATM 69 C UNK 0 2.959 -3.144 -5.809 0.00 0.00 C+0 HETATM 70 O UNK 0 3.180 -1.716 -5.786 0.00 0.00 O+0 HETATM 71 C UNK 0 1.929 -3.544 -4.740 0.00 0.00 C+0 HETATM 72 O UNK 0 0.637 -3.514 -5.369 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.730 -5.675 -1.093 0.00 0.00 C+0 HETATM 74 C UNK 0 0.569 -5.657 -0.252 0.00 0.00 C+0 HETATM 75 C UNK 0 0.495 -4.713 0.949 0.00 0.00 C+0 HETATM 76 C UNK 0 0.263 -3.220 0.582 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.663 -2.634 1.701 0.00 0.00 C+0 HETATM 78 C UNK 0 2.253 0.259 0.223 0.00 0.00 C+0 HETATM 79 C UNK 0 3.390 0.311 -0.822 0.00 0.00 C+0 HETATM 80 H UNK 0 2.889 3.040 -0.241 0.00 0.00 H+0 HETATM 81 H UNK 0 4.455 3.644 -0.781 0.00 0.00 H+0 HETATM 82 H UNK 0 3.358 2.870 -1.932 0.00 0.00 H+0 HETATM 83 H UNK 0 6.078 0.336 -1.442 0.00 0.00 H+0 HETATM 84 H UNK 0 6.304 2.090 -1.478 0.00 0.00 H+0 HETATM 85 H UNK 0 5.214 1.312 -2.638 0.00 0.00 H+0 HETATM 86 H UNK 0 5.552 0.507 0.951 0.00 0.00 H+0 HETATM 87 H UNK 0 5.604 2.257 1.009 0.00 0.00 H+0 HETATM 88 H UNK 0 4.301 1.295 2.874 0.00 0.00 H+0 HETATM 89 H UNK 0 3.365 2.395 1.900 0.00 0.00 H+0 HETATM 90 H UNK 0 0.226 2.410 3.966 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.354 4.279 4.069 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.139 5.079 1.223 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.027 5.738 2.607 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.240 7.739 3.189 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.953 7.274 6.532 0.00 0.00 H+0 HETATM 96 H UNK 0 0.338 7.775 7.422 0.00 0.00 H+0 HETATM 97 H UNK 0 1.040 7.375 5.839 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.132 5.349 6.048 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.008 9.639 6.389 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.752 10.289 5.219 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.893 10.267 3.757 0.00 0.00 H+0 HETATM 102 H UNK 0 1.344 10.230 3.943 0.00 0.00 H+0 HETATM 103 H UNK 0 0.811 7.791 3.593 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.001 8.002 1.434 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.763 3.640 3.770 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.160 2.091 2.074 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.325 2.071 4.959 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.964 0.165 5.672 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.338 -0.004 7.665 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.241 0.870 7.205 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.557 0.325 8.756 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.560 2.459 7.184 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.637 -1.362 6.109 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.063 -3.085 7.554 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.745 -2.300 6.486 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.469 -3.694 4.781 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.058 -1.253 3.918 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.448 -1.273 3.803 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.728 0.745 2.247 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.095 -0.067 4.109 0.00 0.00 H+0 HETATM 121 H UNK 0 4.198 -1.325 1.499 0.00 0.00 H+0 HETATM 122 H UNK 0 3.654 -1.058 3.136 0.00 0.00 H+0 HETATM 123 H UNK 0 2.740 -3.138 2.241 0.00 0.00 H+0 HETATM 124 H UNK 0 1.506 -2.009 2.714 0.00 0.00 H+0 HETATM 125 H UNK 0 3.677 -2.526 -0.288 0.00 0.00 H+0 HETATM 126 H UNK 0 2.885 -4.037 -0.060 0.00 0.00 H+0 HETATM 127 H UNK 0 2.429 -2.997 -1.421 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.034 0.335 -1.094 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.798 -1.455 -0.562 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.092 -1.554 -2.171 0.00 0.00 H+0 HETATM 131 H UNK 0 0.387 -3.288 -1.574 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.458 -4.960 -0.661 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.151 -3.284 -0.229 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.456 -4.619 0.718 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.139 -3.751 -3.310 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.647 -3.162 -2.672 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.753 -5.027 -4.367 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.759 -5.205 -2.948 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.062 -7.141 -3.976 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.775 -7.433 -2.586 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.645 -8.406 -1.374 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.183 -8.531 -3.078 0.00 0.00 H+0 HETATM 143 H UNK 0 0.964 -7.891 -1.909 0.00 0.00 H+0 HETATM 144 H UNK 0 2.401 -5.686 -4.854 0.00 0.00 H+0 HETATM 145 H UNK 0 5.489 -4.866 -4.185 0.00 0.00 H+0 HETATM 146 H UNK 0 6.083 -2.531 -3.834 0.00 0.00 H+0 HETATM 147 H UNK 0 5.395 -3.238 -2.364 0.00 0.00 H+0 HETATM 148 H UNK 0 4.091 -1.506 -4.195 0.00 0.00 H+0 HETATM 149 H UNK 0 4.214 -4.833 -6.153 0.00 0.00 H+0 HETATM 150 H UNK 0 5.012 -2.231 -6.428 0.00 0.00 H+0 HETATM 151 H UNK 0 2.577 -3.352 -6.816 0.00 0.00 H+0 HETATM 152 H UNK 0 2.292 -1.316 -5.889 0.00 0.00 H+0 HETATM 153 H UNK 0 1.880 -2.781 -3.955 0.00 0.00 H+0 HETATM 154 H UNK 0 0.340 -4.437 -5.520 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.400 -6.286 -0.467 0.00 0.00 H+0 HETATM 156 H UNK 0 0.760 -6.668 0.130 0.00 0.00 H+0 HETATM 157 H UNK 0 1.438 -5.405 -0.854 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.320 -5.076 1.589 0.00 0.00 H+0 HETATM 159 H UNK 0 1.399 -4.829 1.556 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.704 -2.932 1.599 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.662 -1.542 1.721 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.352 -2.976 2.695 0.00 0.00 H+0 HETATM 163 H UNK 0 1.678 1.177 0.043 0.00 0.00 H+0 HETATM 164 H UNK 0 3.958 -0.620 -0.808 0.00 0.00 H+0 HETATM 165 H UNK 0 2.954 0.379 -1.828 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 4 79 1 3 CONECT 3 2 83 84 85 CONECT 4 5 2 86 87 CONECT 5 6 4 88 89 CONECT 6 43 78 5 7 CONECT 7 9 8 6 CONECT 8 7 CONECT 9 7 10 CONECT 10 41 11 9 90 CONECT 11 12 10 CONECT 12 26 11 13 91 CONECT 13 14 12 92 93 CONECT 14 15 13 CONECT 15 24 16 14 94 CONECT 16 17 15 CONECT 17 20 16 18 95 CONECT 18 19 17 96 97 CONECT 19 18 98 CONECT 20 22 17 21 99 CONECT 21 20 100 CONECT 22 24 20 23 101 CONECT 23 22 102 CONECT 24 15 22 25 103 CONECT 25 24 104 CONECT 26 28 12 27 105 CONECT 27 26 106 CONECT 28 41 26 29 107 CONECT 29 28 30 CONECT 30 39 31 29 108 CONECT 31 32 30 CONECT 32 35 31 33 109 CONECT 33 32 34 110 111 CONECT 34 33 112 CONECT 35 37 32 36 113 CONECT 36 35 114 CONECT 37 38 39 35 115 CONECT 38 37 116 CONECT 39 40 30 37 117 CONECT 40 39 118 CONECT 41 10 28 42 119 CONECT 42 41 120 CONECT 43 44 6 121 122 CONECT 44 45 43 123 124 CONECT 45 46 47 44 76 CONECT 46 45 125 126 127 CONECT 47 48 45 78 CONECT 48 47 49 128 CONECT 49 48 50 129 130 CONECT 50 51 76 49 131 CONECT 51 50 52 53 73 CONECT 52 51 132 133 134 CONECT 53 54 51 135 136 CONECT 54 55 53 137 138 CONECT 55 54 56 57 139 CONECT 56 55 140 CONECT 57 58 55 73 59 CONECT 58 57 141 142 143 CONECT 59 57 61 60 CONECT 60 59 CONECT 61 59 62 CONECT 62 71 63 61 144 CONECT 63 64 62 CONECT 64 67 63 65 145 CONECT 65 66 64 146 147 CONECT 66 65 148 CONECT 67 69 64 68 149 CONECT 68 67 150 CONECT 69 70 71 67 151 CONECT 70 69 152 CONECT 71 72 62 69 153 CONECT 72 71 154 CONECT 73 57 51 74 155 CONECT 74 73 75 156 157 CONECT 75 74 76 158 159 CONECT 76 77 75 50 45 CONECT 77 76 160 161 162 CONECT 78 47 6 79 163 CONECT 79 78 2 164 165 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 10 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 15 CONECT 95 17 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 21 CONECT 101 22 CONECT 102 23 CONECT 103 24 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 30 CONECT 109 32 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 35 CONECT 114 36 CONECT 115 37 CONECT 116 38 CONECT 117 39 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 43 CONECT 123 44 CONECT 124 44 CONECT 125 46 CONECT 126 46 CONECT 127 46 CONECT 128 48 CONECT 129 49 CONECT 130 49 CONECT 131 50 CONECT 132 52 CONECT 133 52 CONECT 134 52 CONECT 135 53 CONECT 136 53 CONECT 137 54 CONECT 138 54 CONECT 139 55 CONECT 140 56 CONECT 141 58 CONECT 142 58 CONECT 143 58 CONECT 144 62 CONECT 145 64 CONECT 146 65 CONECT 147 65 CONECT 148 66 CONECT 149 67 CONECT 150 68 CONECT 151 69 CONECT 152 70 CONECT 153 71 CONECT 154 72 CONECT 155 73 CONECT 156 74 CONECT 157 74 CONECT 158 75 CONECT 159 75 CONECT 160 77 CONECT 161 77 CONECT 162 77 CONECT 163 78 CONECT 164 79 CONECT 165 79 MASTER 0 0 0 0 0 0 0 0 165 0 346 0 END 3D PDB for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)SMILES for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)O[C@@]4([H])O[C@@]([H])(C([H])([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]4([H])O[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(69)42(77-44-39(67)36(64)32(60)25(19-56)74-44)34(62)27(76-46)21-72-43-38(66)35(63)31(59)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,29(50)9-12-52(28,51)5)47(70)78-45-40(68)37(65)33(61)26(20-57)75-45/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,50+,51+,52+,53-,54-/m0/s1 Structure for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+)
3D Structure for NP0039374 (23-O-beta-D-galactopyranosylgypsogenic acid-28-O-beta-D-glucopyranosyl-(1+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H86O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1135.2570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1134.54582 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 8a-(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 4-(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 8a-(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 4-(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C(=O)O[C@@]4([H])O[C@@]([H])(C([H])([H])O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]5([H])O[H])[C@]4([H])O[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H86O25/c1-49(2)13-15-54(48(71)79-46-41(69)42(77-44-39(67)36(64)32(60)25(19-56)74-44)34(62)27(76-46)21-72-43-38(66)35(63)31(59)24(18-55)73-43)16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,29(50)9-12-52(28,51)5)47(70)78-45-40(68)37(65)33(61)26(20-57)75-45/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44+,45-,46+,50+,51+,52+,53-,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MSUUUZDNCJIIQO-STISCYAJSA-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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