Showing NP-Card for 18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside (NP0003835)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:58:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside is found in Acarospora and Pleopsidium gobiense. 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 (2S,3R,4S)-4-methyl-5-oxo-2-(14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)oxolane-3-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)
Mrv1652307012117493D
102104 0 0 0 0 999 V2000
-7.7168 -2.8705 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 -1.3849 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6444 -0.6901 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4894 -1.1727 -0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1705 -0.5397 0.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1866 0.9345 -0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0314 1.6981 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7189 1.5685 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9517 0.3312 -0.2842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3993 0.5529 -0.9904 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2010 1.5629 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5807 1.7627 -0.9032 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3560 2.7697 -0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6667 2.4957 1.2833 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5317 1.3832 1.6743 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1696 0.0002 1.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9255 -0.4583 1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -1.8680 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6179 -2.6722 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7473 0.0067 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 -0.4080 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 0.9145 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 1.4243 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 2.5802 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1352 3.4357 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 1.6176 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6849 0.2620 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9068 2.2363 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.0550 3.0410 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
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15 75 1 0 0 0 0
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45101 1 1 0 0 0
46102 1 0 0 0 0
M END
3D MOL for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)
RDKit 3D
102104 0 0 0 0 0 0 0 0999 V2000
-7.7168 -2.8705 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 -1.3849 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6444 -0.6901 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -1.1727 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 -0.5397 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.9345 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 1.6981 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 1.5685 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 0.3312 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 0.5529 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 1.5629 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5807 1.7627 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 2.7697 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 2.4957 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5317 1.3832 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 0.0002 1.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9255 -0.4583 1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -1.8680 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -2.6645 2.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -2.2663 1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6179 -2.6722 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.9721 2.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4792 -0.8002 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4629 -0.6886 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.0908 0.5361 -0.6018 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4610 1.9645 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8125 2.0728 -1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
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40 95 1 0
40 96 1 0
41 97 1 1
42 98 1 0
43 99 1 1
44100 1 0
45101 1 1
46102 1 0
M END
3D SDF for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)
Mrv1652307012117493D
102104 0 0 0 0 999 V2000
-7.7168 -2.8705 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 -1.3849 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6444 -0.6901 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4894 -1.1727 -0.4111 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1705 -0.5397 0.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1866 0.9345 -0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0314 1.6981 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7189 1.5685 -0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9517 0.3312 -0.2842 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3993 0.5529 -0.9904 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2010 1.5629 -0.2643 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5807 1.7627 -0.9032 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3560 2.7697 -0.1291 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6667 2.4957 1.2833 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5317 1.3832 1.6743 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1696 0.0002 1.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9255 -0.4583 1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -1.8680 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -2.6645 2.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -2.2663 1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6179 -2.6722 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.9721 2.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4792 -0.8002 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2573 -0.5654 2.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0933 -0.8597 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4629 -0.6886 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7247 0.4699 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0908 0.5361 -0.6018 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4610 1.9645 -0.9332 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8125 2.0728 -1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3312 -0.3963 -1.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6972 -0.5691 -2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6433 -1.6930 -1.5157 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6733 -1.9319 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0759 -1.9009 -0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9923 -2.5266 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 -0.8807 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9406 -0.2624 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0230 1.1069 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9284 1.6686 -0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3291 1.2849 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1154 0.9954 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2774 0.0780 0.7876 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9623 0.4851 2.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2606 -0.9267 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7526 -1.5640 -0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2921 -3.2657 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6997 -3.3033 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0394 -3.0121 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1024 -1.1883 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 0.4050 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4620 -0.9792 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -2.2643 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -0.8789 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3656 -1.0143 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 -0.7729 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 1.1849 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1455 1.3522 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 2.8131 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 1.5499 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 1.9514 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 2.3715 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -0.5355 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 0.0067 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 -0.4080 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 0.9145 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 1.4243 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 2.5802 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 0.8001 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 2.2355 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 3.7168 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 3.0937 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 2.4588 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1352 3.4357 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 1.6176 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 1.4273 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 -0.3444 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 -3.0918 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 -2.3843 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 -3.7988 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4864 -2.2224 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -0.8038 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9851 -0.5024 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6849 0.2620 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9068 2.2363 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2477 2.6549 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0550 3.0410 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8640 0.0942 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9968 0.1372 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4033 -2.5200 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9204 -1.4366 -3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2616 -2.6759 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8256 -2.7571 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7591 -0.2886 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8123 2.7489 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7588 1.1714 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7829 2.1155 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2567 1.8214 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2697 -0.3927 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6466 -0.2621 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1702 -1.7099 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7418 -1.4057 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
2 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
22 16 1 0 0 0 0
35 26 1 0 0 0 0
45 38 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
1 49 1 0 0 0 0
2 50 1 6 0 0 0
3 51 1 0 0 0 0
3 52 1 0 0 0 0
4 53 1 0 0 0 0
4 54 1 0 0 0 0
5 55 1 0 0 0 0
5 56 1 0 0 0 0
6 57 1 0 0 0 0
6 58 1 0 0 0 0
7 59 1 0 0 0 0
7 60 1 0 0 0 0
8 61 1 0 0 0 0
8 62 1 0 0 0 0
9 63 1 0 0 0 0
9 64 1 0 0 0 0
10 65 1 0 0 0 0
10 66 1 0 0 0 0
11 67 1 0 0 0 0
11 68 1 0 0 0 0
12 69 1 0 0 0 0
12 70 1 0 0 0 0
13 71 1 0 0 0 0
13 72 1 0 0 0 0
14 73 1 0 0 0 0
14 74 1 0 0 0 0
15 75 1 0 0 0 0
15 76 1 0 0 0 0
16 77 1 6 0 0 0
20 78 1 1 0 0 0
21 79 1 0 0 0 0
21 80 1 0 0 0 0
21 81 1 0 0 0 0
22 82 1 1 0 0 0
26 83 1 1 0 0 0
28 84 1 1 0 0 0
29 85 1 0 0 0 0
29 86 1 0 0 0 0
30 87 1 0 0 0 0
31 88 1 6 0 0 0
32 89 1 0 0 0 0
33 90 1 6 0 0 0
34 91 1 0 0 0 0
35 92 1 6 0 0 0
36 93 1 0 0 0 0
38 94 1 6 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 97 1 1 0 0 0
42 98 1 0 0 0 0
43 99 1 1 0 0 0
44100 1 0 0 0 0
45101 1 1 0 0 0
46102 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003835
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]2([H])[C@@]([H])(OC(=O)[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H56O14/c1-18(43-31-27(38)24(35)20(34)17-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(19(2)29(40)44-21)30(41)46-32-28(39)26(37)25(36)22(16-33)45-32/h18-28,31-39H,3-17H2,1-2H3/t18-,19+,20-,21+,22-,23-,24+,25-,26+,27-,28-,31+,32+/m1/s1
> <INCHI_KEY>
GCOYHCZVIVYSAX-LUIFYOAISA-N
> <FORMULA>
C32H56O14
> <MOLECULAR_WEIGHT>
664.786
> <EXACT_MASS>
664.367006483
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
102
> <JCHEM_AVERAGE_POLARIZABILITY>
71.88672068222493
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4S)-4-methyl-5-oxo-2-[(14R)-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate
> <ALOGPS_LOGP>
2.13
> <JCHEM_LOGP>
1.9164385679999987
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.453049951272757
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.919476769645533
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792684837
> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998
> <JCHEM_REFRACTIVITY>
160.35280000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4S)-4-methyl-5-oxo-2-[(14R)-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)
RDKit 3D
102104 0 0 0 0 0 0 0 0999 V2000
-7.7168 -2.8705 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9189 -1.3849 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6444 -0.6901 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4894 -1.1727 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1705 -0.5397 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.9345 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0314 1.6981 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 1.5685 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 0.3312 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 0.5529 -0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 1.5629 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5807 1.7627 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 2.7697 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 2.4957 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5317 1.3832 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 0.0002 1.3271 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9255 -0.4583 1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9782 -1.8680 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0450 -2.6645 2.0507 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4322 -2.2663 1.7677 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6179 -2.6722 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.9721 2.1610 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4792 -0.8002 1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2573 -0.5654 2.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0933 -0.8597 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4629 -0.6886 0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7247 0.4699 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0908 0.5361 -0.6018 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4610 1.9645 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8125 2.0728 -1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3312 -0.3963 -1.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6972 -0.5691 -2.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6433 -1.6930 -1.5157 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6733 -1.9319 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0759 -1.9009 -0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9923 -2.5266 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 -0.8807 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9406 -0.2624 -0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0230 1.1069 0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9284 1.6686 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3291 1.2849 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1154 0.9954 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2774 0.0780 0.7876 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9623 0.4851 2.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2606 -0.9267 0.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7526 -1.5640 -0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2921 -3.2657 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6997 -3.3033 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0394 -3.0121 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1024 -1.1883 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 0.4050 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4620 -0.9792 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -2.2643 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 -0.8789 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3656 -1.0143 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 -0.7729 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 1.1849 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1455 1.3522 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 2.8131 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 1.5499 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 1.9514 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 2.3715 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -0.5355 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7473 0.0067 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9067 -0.4080 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 0.9145 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 1.4243 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7125 2.5802 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0073 0.8001 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 2.2355 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 3.7168 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 3.0937 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 2.4588 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1352 3.4357 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5781 1.6176 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6725 1.4273 2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 -0.3444 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 -3.0918 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 -2.3843 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6363 -3.7988 0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4864 -2.2224 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8300 -0.8038 3.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9851 -0.5024 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6849 0.2620 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9068 2.2363 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2477 2.6549 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0550 3.0410 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8640 0.0942 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9968 0.1372 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4033 -2.5200 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9204 -1.4366 -3.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2616 -2.6759 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8256 -2.7571 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7591 -0.2886 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8123 2.7489 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7588 1.1714 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7829 2.1155 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2567 1.8214 -1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2697 -0.3927 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6466 -0.2621 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1702 -1.7099 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7418 -1.4057 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
2 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
22 16 1 0
35 26 1 0
45 38 1 0
1 47 1 0
1 48 1 0
1 49 1 0
2 50 1 6
3 51 1 0
3 52 1 0
4 53 1 0
4 54 1 0
5 55 1 0
5 56 1 0
6 57 1 0
6 58 1 0
7 59 1 0
7 60 1 0
8 61 1 0
8 62 1 0
9 63 1 0
9 64 1 0
10 65 1 0
10 66 1 0
11 67 1 0
11 68 1 0
12 69 1 0
12 70 1 0
13 71 1 0
13 72 1 0
14 73 1 0
14 74 1 0
15 75 1 0
15 76 1 0
16 77 1 6
20 78 1 1
21 79 1 0
21 80 1 0
21 81 1 0
22 82 1 1
26 83 1 1
28 84 1 1
29 85 1 0
29 86 1 0
30 87 1 0
31 88 1 6
32 89 1 0
33 90 1 6
34 91 1 0
35 92 1 6
36 93 1 0
38 94 1 6
40 95 1 0
40 96 1 0
41 97 1 1
42 98 1 0
43 99 1 1
44100 1 0
45101 1 1
46102 1 0
M END
PDB for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.717 -2.870 0.092 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.919 -1.385 -0.097 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.644 -0.690 0.394 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.489 -1.173 -0.411 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.170 -0.540 0.062 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.187 0.935 -0.079 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.031 1.698 0.367 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.719 1.569 -0.267 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.952 0.331 -0.284 0.00 0.00 C+0 HETATM 10 C UNK 0 0.399 0.553 -0.990 0.00 0.00 C+0 HETATM 11 C UNK 0 1.201 1.563 -0.264 0.00 0.00 C+0 HETATM 12 C UNK 0 2.581 1.763 -0.903 0.00 0.00 C+0 HETATM 13 C UNK 0 3.356 2.770 -0.129 0.00 0.00 C+0 HETATM 14 C UNK 0 3.667 2.496 1.283 0.00 0.00 C+0 HETATM 15 C UNK 0 4.532 1.383 1.674 0.00 0.00 C+0 HETATM 16 C UNK 0 4.170 0.000 1.327 0.00 0.00 C+0 HETATM 17 O UNK 0 2.926 -0.458 1.831 0.00 0.00 O+0 HETATM 18 C UNK 0 2.978 -1.868 1.905 0.00 0.00 C+0 HETATM 19 O UNK 0 2.045 -2.664 2.051 0.00 0.00 O+0 HETATM 20 C UNK 0 4.432 -2.266 1.768 0.00 0.00 C+0 HETATM 21 C UNK 0 4.618 -2.672 0.340 0.00 0.00 C+0 HETATM 22 C UNK 0 5.078 -0.972 2.161 0.00 0.00 C+0 HETATM 23 C UNK 0 6.479 -0.800 1.896 0.00 0.00 C+0 HETATM 24 O UNK 0 7.257 -0.565 2.888 0.00 0.00 O+0 HETATM 25 O UNK 0 7.093 -0.860 0.676 0.00 0.00 O+0 HETATM 26 C UNK 0 8.463 -0.689 0.457 0.00 0.00 C+0 HETATM 27 O UNK 0 8.725 0.470 -0.284 0.00 0.00 O+0 HETATM 28 C UNK 0 10.091 0.536 -0.602 0.00 0.00 C+0 HETATM 29 C UNK 0 10.461 1.964 -0.933 0.00 0.00 C+0 HETATM 30 O UNK 0 11.813 2.073 -1.252 0.00 0.00 O+0 HETATM 31 C UNK 0 10.331 -0.396 -1.756 0.00 0.00 C+0 HETATM 32 O UNK 0 11.697 -0.569 -2.008 0.00 0.00 O+0 HETATM 33 C UNK 0 9.643 -1.693 -1.516 0.00 0.00 C+0 HETATM 34 O UNK 0 8.673 -1.932 -2.519 0.00 0.00 O+0 HETATM 35 C UNK 0 9.076 -1.901 -0.153 0.00 0.00 C+0 HETATM 36 O UNK 0 9.992 -2.527 0.724 0.00 0.00 O+0 HETATM 37 O UNK 0 -8.940 -0.881 0.718 0.00 0.00 O+0 HETATM 38 C UNK 0 -9.941 -0.262 -0.002 0.00 0.00 C+0 HETATM 39 O UNK 0 -10.023 1.107 0.350 0.00 0.00 O+0 HETATM 40 C UNK 0 -10.928 1.669 -0.559 0.00 0.00 C+0 HETATM 41 C UNK 0 -12.329 1.285 -0.127 0.00 0.00 C+0 HETATM 42 O UNK 0 -13.115 0.995 -1.223 0.00 0.00 O+0 HETATM 43 C UNK 0 -12.277 0.078 0.788 0.00 0.00 C+0 HETATM 44 O UNK 0 -11.962 0.485 2.079 0.00 0.00 O+0 HETATM 45 C UNK 0 -11.261 -0.927 0.269 0.00 0.00 C+0 HETATM 46 O UNK 0 -11.753 -1.564 -0.864 0.00 0.00 O+0 HETATM 47 H UNK 0 -7.292 -3.266 -0.856 0.00 0.00 H+0 HETATM 48 H UNK 0 -8.700 -3.303 0.327 0.00 0.00 H+0 HETATM 49 H UNK 0 -7.039 -3.012 0.948 0.00 0.00 H+0 HETATM 50 H UNK 0 -8.102 -1.188 -1.161 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.787 0.405 0.374 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.462 -0.979 1.455 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.335 -2.264 -0.350 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.603 -0.879 -1.496 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.366 -1.014 -0.512 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.082 -0.773 1.156 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.394 1.185 -1.188 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.146 1.352 0.395 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.350 2.813 0.354 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.937 1.550 1.516 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.762 1.951 -1.352 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.025 2.372 0.182 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.404 -0.536 -0.794 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.747 0.007 0.770 0.00 0.00 H+0 HETATM 65 H UNK 0 0.907 -0.408 -1.159 0.00 0.00 H+0 HETATM 66 H UNK 0 0.103 0.915 -2.019 0.00 0.00 H+0 HETATM 67 H UNK 0 1.300 1.424 0.799 0.00 0.00 H+0 HETATM 68 H UNK 0 0.713 2.580 -0.433 0.00 0.00 H+0 HETATM 69 H UNK 0 3.007 0.800 -1.092 0.00 0.00 H+0 HETATM 70 H UNK 0 2.408 2.236 -1.927 0.00 0.00 H+0 HETATM 71 H UNK 0 2.716 3.717 -0.148 0.00 0.00 H+0 HETATM 72 H UNK 0 4.252 3.094 -0.726 0.00 0.00 H+0 HETATM 73 H UNK 0 2.683 2.459 1.866 0.00 0.00 H+0 HETATM 74 H UNK 0 4.135 3.436 1.755 0.00 0.00 H+0 HETATM 75 H UNK 0 5.578 1.618 1.296 0.00 0.00 H+0 HETATM 76 H UNK 0 4.673 1.427 2.793 0.00 0.00 H+0 HETATM 77 H UNK 0 4.332 -0.344 0.310 0.00 0.00 H+0 HETATM 78 H UNK 0 4.664 -3.092 2.479 0.00 0.00 H+0 HETATM 79 H UNK 0 3.739 -2.384 -0.311 0.00 0.00 H+0 HETATM 80 H UNK 0 4.636 -3.799 0.227 0.00 0.00 H+0 HETATM 81 H UNK 0 5.486 -2.222 -0.170 0.00 0.00 H+0 HETATM 82 H UNK 0 4.830 -0.804 3.243 0.00 0.00 H+0 HETATM 83 H UNK 0 8.985 -0.502 1.443 0.00 0.00 H+0 HETATM 84 H UNK 0 10.685 0.262 0.304 0.00 0.00 H+0 HETATM 85 H UNK 0 9.907 2.236 -1.871 0.00 0.00 H+0 HETATM 86 H UNK 0 10.248 2.655 -0.106 0.00 0.00 H+0 HETATM 87 H UNK 0 12.055 3.041 -1.095 0.00 0.00 H+0 HETATM 88 H UNK 0 9.864 0.094 -2.660 0.00 0.00 H+0 HETATM 89 H UNK 0 11.997 0.137 -2.635 0.00 0.00 H+0 HETATM 90 H UNK 0 10.403 -2.520 -1.668 0.00 0.00 H+0 HETATM 91 H UNK 0 8.920 -1.437 -3.359 0.00 0.00 H+0 HETATM 92 H UNK 0 8.262 -2.676 -0.271 0.00 0.00 H+0 HETATM 93 H UNK 0 10.826 -2.757 0.279 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.759 -0.289 -1.104 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.812 2.749 -0.684 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.759 1.171 -1.557 0.00 0.00 H+0 HETATM 97 H UNK 0 -12.783 2.115 0.413 0.00 0.00 H+0 HETATM 98 H UNK 0 -13.257 1.821 -1.746 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.270 -0.393 0.811 0.00 0.00 H+0 HETATM 100 H UNK 0 -11.647 -0.262 2.641 0.00 0.00 H+0 HETATM 101 H UNK 0 -11.170 -1.710 1.053 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.742 -1.406 -0.883 0.00 0.00 H+0 CONECT 1 2 47 48 49 CONECT 2 1 3 37 50 CONECT 3 2 4 51 52 CONECT 4 3 5 53 54 CONECT 5 4 6 55 56 CONECT 6 5 7 57 58 CONECT 7 6 8 59 60 CONECT 8 7 9 61 62 CONECT 9 8 10 63 64 CONECT 10 9 11 65 66 CONECT 11 10 12 67 68 CONECT 12 11 13 69 70 CONECT 13 12 14 71 72 CONECT 14 13 15 73 74 CONECT 15 14 16 75 76 CONECT 16 15 17 22 77 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 78 CONECT 21 20 79 80 81 CONECT 22 20 23 16 82 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 35 83 CONECT 27 26 28 CONECT 28 27 29 31 84 CONECT 29 28 30 85 86 CONECT 30 29 87 CONECT 31 28 32 33 88 CONECT 32 31 89 CONECT 33 31 34 35 90 CONECT 34 33 91 CONECT 35 33 36 26 92 CONECT 36 35 93 CONECT 37 2 38 CONECT 38 37 39 45 94 CONECT 39 38 40 CONECT 40 39 41 95 96 CONECT 41 40 42 43 97 CONECT 42 41 98 CONECT 43 41 44 45 99 CONECT 44 43 100 CONECT 45 43 46 38 101 CONECT 46 45 102 CONECT 47 1 CONECT 48 1 CONECT 49 1 CONECT 50 2 CONECT 51 3 CONECT 52 3 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 5 CONECT 57 6 CONECT 58 6 CONECT 59 7 CONECT 60 7 CONECT 61 8 CONECT 62 8 CONECT 63 9 CONECT 64 9 CONECT 65 10 CONECT 66 10 CONECT 67 11 CONECT 68 11 CONECT 69 12 CONECT 70 12 CONECT 71 13 CONECT 72 13 CONECT 73 14 CONECT 74 14 CONECT 75 15 CONECT 76 15 CONECT 77 16 CONECT 78 20 CONECT 79 21 CONECT 80 21 CONECT 81 21 CONECT 82 22 CONECT 83 26 CONECT 84 28 CONECT 85 29 CONECT 86 29 CONECT 87 30 CONECT 88 31 CONECT 89 32 CONECT 90 33 CONECT 91 34 CONECT 92 35 CONECT 93 36 CONECT 94 38 CONECT 95 40 CONECT 96 40 CONECT 97 41 CONECT 98 42 CONECT 99 43 CONECT 100 44 CONECT 101 45 CONECT 102 46 MASTER 0 0 0 0 0 0 0 0 102 0 208 0 END 3D PDB for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)SMILES for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]2([H])[C@@]([H])(OC(=O)[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)InChI=1S/C32H56O14/c1-18(43-31-27(38)24(35)20(34)17-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(19(2)29(40)44-21)30(41)46-32-28(39)26(37)25(36)22(16-33)45-32/h18-28,31-39H,3-17H2,1-2H3/t18-,19+,20-,21+,22-,23-,24+,25-,26+,27-,28-,31+,32+/m1/s1 Structure for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside)3D Structure for NP0003835 (18-O-b-d-Xylopyranosyl-18S-hydroxydihydroprotolichesterinate21-O-b-d-glucopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C32H56O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 664.7860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 664.36701 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4S)-4-methyl-5-oxo-2-[(14R)-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4S)-4-methyl-5-oxo-2-[(14R)-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H56O14/c1-18(43-31-27(38)24(35)20(34)17-42-31)14-12-10-8-6-4-3-5-7-9-11-13-15-21-23(19(2)29(40)44-21)30(41)46-32-28(39)26(37)25(36)22(16-33)45-32/h18-28,31-39H,3-17H2,1-2H3/t18?,19-,20+,21-,22+,23+,24-,25+,26-,27+,28+,31-,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GCOYHCZVIVYSAX-LUIFYOAISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587660 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
