Showing NP-Card for 21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate (NP0003838)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003838 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate 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,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate)
Mrv1652307012117493D
85 86 0 0 0 0 999 V2000
9.6947 -1.1749 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2378 0.2544 1.7918 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4856 0.3829 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3605 0.6428 0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1409 0.5149 -0.6684 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2985 0.8970 -1.8640 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0642 0.0214 -2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3343 0.5185 -3.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1024 -0.2873 -3.4518 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1833 -0.1804 -2.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9476 -1.0145 -2.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9378 -0.9819 -1.4684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4965 0.4290 -1.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5225 0.4533 -0.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6920 -0.3343 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7348 -0.3972 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3199 0.9076 1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3754 1.7920 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 2.1116 2.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 2.6026 3.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 1.7649 3.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3195 1.2031 4.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.6790 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7202 0.6734 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 1.5297 2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -0.1907 0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 -0.1458 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2604 -1.3316 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6219 -0.9481 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3809 -2.0692 1.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9050 -2.2978 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0545 -0.6444 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3613 -0.1504 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1950 0.4479 -1.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4729 0.6836 -2.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 0.1842 -1.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0588 1.3876 -1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 -1.7785 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5719 -1.2375 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9892 -1.5555 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1084 0.9586 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9108 1.0317 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 1.6730 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -0.0830 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4449 -0.5363 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9918 1.2058 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8725 0.7956 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9398 1.9425 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 0.0393 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4553 -1.0036 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 1.6066 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 0.4118 -4.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 0.0821 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -1.3606 -3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 0.8801 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -0.6475 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -0.5264 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.0407 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -1.5958 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -1.4168 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 0.8767 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 1.0627 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 0.0321 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 1.5143 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -1.3936 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 0.0921 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -1.0402 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -0.9664 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 1.4077 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 2.6605 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 1.2122 4.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 1.8167 5.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 0.1562 4.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 -0.2843 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0587 0.6836 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6206 -0.0226 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4768 -1.8846 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1613 -2.9922 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9766 -2.6589 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9560 -1.5451 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.6420 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4255 1.3924 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 1.6674 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -0.6460 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6153 2.1091 -1.0446 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
2 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 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 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
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
23 17 1 0 0 0 0
36 27 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
2 41 1 1 0 0 0
3 42 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
10 56 1 0 0 0 0
11 57 1 0 0 0 0
11 58 1 0 0 0 0
12 59 1 0 0 0 0
12 60 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
14 63 1 0 0 0 0
14 64 1 0 0 0 0
15 65 1 0 0 0 0
15 66 1 0 0 0 0
16 67 1 0 0 0 0
16 68 1 0 0 0 0
17 69 1 6 0 0 0
21 70 1 6 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
22 73 1 0 0 0 0
23 74 1 1 0 0 0
27 75 1 1 0 0 0
29 76 1 1 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 6 0 0 0
33 81 1 0 0 0 0
34 82 1 1 0 0 0
35 83 1 0 0 0 0
36 84 1 6 0 0 0
37 85 1 0 0 0 0
M END
3D MOL for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate)
RDKit 3D
85 86 0 0 0 0 0 0 0 0999 V2000
9.6947 -1.1749 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2378 0.2544 1.7918 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4856 0.3829 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3605 0.6428 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1409 0.5149 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2985 0.8970 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0642 0.0214 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 0.5185 -3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 -0.2873 -3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -0.1804 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 -1.0145 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 -0.9819 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 0.4290 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 0.4533 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 -0.3343 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 -0.3972 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 0.9076 1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3754 1.7920 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 2.1116 2.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 2.6026 3.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 1.7649 3.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3195 1.2031 4.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.6790 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7202 0.6734 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 1.5297 2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -0.1907 0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 -0.1458 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2604 -1.3316 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6219 -0.9481 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3809 -2.0692 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9050 -2.2978 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0545 -0.6444 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3613 -0.1504 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1950 0.4479 -1.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4729 0.6836 -2.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 0.1842 -1.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0588 1.3876 -1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 -1.7785 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5719 -1.2375 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9892 -1.5555 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1084 0.9586 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9108 1.0317 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 1.6730 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -0.0830 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4449 -0.5363 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9918 1.2058 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8725 0.7956 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9398 1.9425 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 0.0393 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4553 -1.0036 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 1.6066 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 0.4118 -4.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 0.0821 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -1.3606 -3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 0.8801 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -0.6475 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -0.5264 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.0407 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -1.5958 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -1.4168 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 0.8767 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 1.0627 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 0.0321 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 1.5143 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -1.3936 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 0.0921 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -1.0402 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -0.9664 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 1.4077 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 2.6605 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 1.2122 4.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 1.8167 5.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 0.1562 4.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 -0.2843 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0587 0.6836 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6206 -0.0226 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4768 -1.8846 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1613 -2.9922 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9766 -2.6589 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9560 -1.5451 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.6420 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4255 1.3924 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 1.6674 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -0.6460 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6153 2.1091 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
23 17 1 0
36 27 1 0
1 38 1 0
1 39 1 0
1 40 1 0
2 41 1 1
3 42 1 0
4 43 1 0
4 44 1 0
5 45 1 0
5 46 1 0
6 47 1 0
6 48 1 0
7 49 1 0
7 50 1 0
8 51 1 0
8 52 1 0
9 53 1 0
9 54 1 0
10 55 1 0
10 56 1 0
11 57 1 0
11 58 1 0
12 59 1 0
12 60 1 0
13 61 1 0
13 62 1 0
14 63 1 0
14 64 1 0
15 65 1 0
15 66 1 0
16 67 1 0
16 68 1 0
17 69 1 6
21 70 1 6
22 71 1 0
22 72 1 0
22 73 1 0
23 74 1 1
27 75 1 1
29 76 1 1
30 77 1 0
30 78 1 0
31 79 1 0
32 80 1 6
33 81 1 0
34 82 1 1
35 83 1 0
36 84 1 6
37 85 1 0
M END
3D SDF for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate)
Mrv1652307012117493D
85 86 0 0 0 0 999 V2000
9.6947 -1.1749 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2378 0.2544 1.7918 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4856 0.3829 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3605 0.6428 0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1409 0.5149 -0.6684 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2985 0.8970 -1.8640 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0642 0.0214 -2.0009 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3343 0.5185 -3.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1024 -0.2873 -3.4518 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1833 -0.1804 -2.2793 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9476 -1.0145 -2.6108 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9378 -0.9819 -1.4684 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4965 0.4290 -1.1970 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5225 0.4533 -0.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6920 -0.3343 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7348 -0.3972 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3199 0.9076 1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3754 1.7920 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 2.1116 2.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 2.6026 3.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 1.7649 3.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3195 1.2031 4.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.6790 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7202 0.6734 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 1.5297 2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -0.1907 0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 -0.1458 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2604 -1.3316 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6219 -0.9481 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3809 -2.0692 1.2071 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9050 -2.2978 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0545 -0.6444 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3613 -0.1504 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1950 0.4479 -1.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4729 0.6836 -2.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 0.1842 -1.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0588 1.3876 -1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 -1.7785 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5719 -1.2375 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9892 -1.5555 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1084 0.9586 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9108 1.0317 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 1.6730 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -0.0830 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4449 -0.5363 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9918 1.2058 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8725 0.7956 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9398 1.9425 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 0.0393 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4553 -1.0036 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 1.6066 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 0.4118 -4.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 0.0821 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -1.3606 -3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 0.8801 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -0.6475 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -0.5264 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.0407 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -1.5958 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -1.4168 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 0.8767 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 1.0627 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 0.0321 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 1.5143 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -1.3936 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 0.0921 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -1.0402 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -0.9664 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 1.4077 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 2.6605 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 1.2122 4.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 1.8167 5.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 0.1562 4.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 -0.2843 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0587 0.6836 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6206 -0.0226 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4768 -1.8846 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1613 -2.9922 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9766 -2.6589 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9560 -1.5451 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.6420 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4255 1.3924 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 1.6674 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -0.6460 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6153 2.1091 -1.0446 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
2 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 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 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
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
23 17 1 0 0 0 0
36 27 1 0 0 0 0
1 38 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
2 41 1 1 0 0 0
3 42 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
10 55 1 0 0 0 0
10 56 1 0 0 0 0
11 57 1 0 0 0 0
11 58 1 0 0 0 0
12 59 1 0 0 0 0
12 60 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
14 63 1 0 0 0 0
14 64 1 0 0 0 0
15 65 1 0 0 0 0
15 66 1 0 0 0 0
16 67 1 0 0 0 0
16 68 1 0 0 0 0
17 69 1 6 0 0 0
21 70 1 6 0 0 0
22 71 1 0 0 0 0
22 72 1 0 0 0 0
22 73 1 0 0 0 0
23 74 1 1 0 0 0
27 75 1 1 0 0 0
29 76 1 1 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 6 0 0 0
33 81 1 0 0 0 0
34 82 1 1 0 0 0
35 83 1 0 0 0 0
36 84 1 6 0 0 0
37 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003838
> <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[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C27H48O10/c1-17(29)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(18(2)25(33)35-19)26(34)37-27-24(32)23(31)22(30)20(16-28)36-27/h17-24,27-32H,3-16H2,1-2H3/t17-,18+,19-,20+,21+,22+,23-,24+,27-/m0/s1
> <INCHI_KEY>
HLSBLCQCFVYDNL-IHQZWGTISA-N
> <FORMULA>
C27H48O10
> <MOLECULAR_WEIGHT>
532.671
> <EXACT_MASS>
532.324747746
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
59.72778534122273
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <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,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
3.056939271666666
> <ALOGPS_LOGS>
-3.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.194598191959617
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19615151595676
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6244913543863948
> <JCHEM_POLAR_SURFACE_AREA>
162.98
> <JCHEM_REFRACTIVITY>
133.902
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate)
RDKit 3D
85 86 0 0 0 0 0 0 0 0999 V2000
9.6947 -1.1749 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2378 0.2544 1.7918 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4856 0.3829 2.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3605 0.6428 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1409 0.5149 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2985 0.8970 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0642 0.0214 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 0.5185 -3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 -0.2873 -3.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -0.1804 -2.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9476 -1.0145 -2.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 -0.9819 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4965 0.4290 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5225 0.4533 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6920 -0.3343 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 -0.3972 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 0.9076 1.1282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3754 1.7920 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 2.1116 2.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8819 2.6026 3.8421 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0926 1.7649 3.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3195 1.2031 4.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 0.6790 2.2004 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7202 0.6734 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5092 1.5297 2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -0.1907 0.7434 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5692 -0.1458 0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2604 -1.3316 0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6219 -0.9481 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3809 -2.0692 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9050 -2.2978 2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0545 -0.6444 -0.8216 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3613 -0.1504 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1950 0.4479 -1.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4729 0.6836 -2.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7028 0.1842 -1.1556 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0588 1.3876 -1.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8529 -1.7785 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5719 -1.2375 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9892 -1.5555 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1084 0.9586 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9108 1.0317 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 1.6730 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5073 -0.0830 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4449 -0.5363 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9918 1.2058 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8725 0.7956 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9398 1.9425 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 0.0393 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4553 -1.0036 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 1.6066 -3.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 0.4118 -4.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 0.0821 -4.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3067 -1.3606 -3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 0.8801 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -0.6475 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -0.5264 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.0407 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -1.5958 -1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3322 -1.4168 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 0.8767 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3607 1.0627 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 0.0321 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 1.5143 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -1.3936 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1705 0.0921 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -1.0402 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -0.9664 1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8787 1.4077 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 2.6605 3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 1.2122 4.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 1.8167 5.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 0.1562 4.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 -0.2843 2.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0587 0.6836 0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6206 -0.0226 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4768 -1.8846 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1613 -2.9922 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9766 -2.6589 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9560 -1.5451 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9153 -0.6420 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4255 1.3924 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 1.6674 -2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4060 -0.6460 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6153 2.1091 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 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 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
23 17 1 0
36 27 1 0
1 38 1 0
1 39 1 0
1 40 1 0
2 41 1 1
3 42 1 0
4 43 1 0
4 44 1 0
5 45 1 0
5 46 1 0
6 47 1 0
6 48 1 0
7 49 1 0
7 50 1 0
8 51 1 0
8 52 1 0
9 53 1 0
9 54 1 0
10 55 1 0
10 56 1 0
11 57 1 0
11 58 1 0
12 59 1 0
12 60 1 0
13 61 1 0
13 62 1 0
14 63 1 0
14 64 1 0
15 65 1 0
15 66 1 0
16 67 1 0
16 68 1 0
17 69 1 6
21 70 1 6
22 71 1 0
22 72 1 0
22 73 1 0
23 74 1 1
27 75 1 1
29 76 1 1
30 77 1 0
30 78 1 0
31 79 1 0
32 80 1 6
33 81 1 0
34 82 1 1
35 83 1 0
36 84 1 6
37 85 1 0
M END
PDB for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate)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 9.695 -1.175 1.622 0.00 0.00 C+0 HETATM 2 C UNK 0 9.238 0.254 1.792 0.00 0.00 C+0 HETATM 3 O UNK 0 8.486 0.383 2.963 0.00 0.00 O+0 HETATM 4 C UNK 0 8.361 0.643 0.622 0.00 0.00 C+0 HETATM 5 C UNK 0 9.141 0.515 -0.668 0.00 0.00 C+0 HETATM 6 C UNK 0 8.299 0.897 -1.864 0.00 0.00 C+0 HETATM 7 C UNK 0 7.064 0.021 -2.001 0.00 0.00 C+0 HETATM 8 C UNK 0 6.334 0.519 -3.225 0.00 0.00 C+0 HETATM 9 C UNK 0 5.102 -0.287 -3.452 0.00 0.00 C+0 HETATM 10 C UNK 0 4.183 -0.180 -2.279 0.00 0.00 C+0 HETATM 11 C UNK 0 2.948 -1.014 -2.611 0.00 0.00 C+0 HETATM 12 C UNK 0 1.938 -0.982 -1.468 0.00 0.00 C+0 HETATM 13 C UNK 0 1.496 0.429 -1.197 0.00 0.00 C+0 HETATM 14 C UNK 0 0.523 0.453 -0.053 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.692 -0.334 -0.367 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.735 -0.397 0.694 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.320 0.908 1.128 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.375 1.792 1.669 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.668 2.112 2.987 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.882 2.603 3.842 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.093 1.765 3.205 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.320 1.203 4.593 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.322 0.679 2.200 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.720 0.673 1.695 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.509 1.530 2.178 0.00 0.00 O+0 HETATM 26 O UNK 0 -5.221 -0.191 0.743 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.569 -0.146 0.299 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.260 -1.332 0.537 0.00 0.00 O+0 HETATM 29 C UNK 0 -8.622 -0.948 0.579 0.00 0.00 C+0 HETATM 30 C UNK 0 -9.381 -2.069 1.207 0.00 0.00 C+0 HETATM 31 O UNK 0 -8.905 -2.298 2.493 0.00 0.00 O+0 HETATM 32 C UNK 0 -9.055 -0.644 -0.822 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.361 -0.150 -0.758 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.195 0.448 -1.402 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.473 0.684 -2.730 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.703 0.184 -1.156 0.00 0.00 C+0 HETATM 37 O UNK 0 -6.059 1.388 -1.473 0.00 0.00 O+0 HETATM 38 H UNK 0 8.853 -1.779 1.212 0.00 0.00 H+0 HETATM 39 H UNK 0 10.572 -1.238 0.952 0.00 0.00 H+0 HETATM 40 H UNK 0 9.989 -1.556 2.623 0.00 0.00 H+0 HETATM 41 H UNK 0 10.108 0.959 1.798 0.00 0.00 H+0 HETATM 42 H UNK 0 8.911 1.032 3.585 0.00 0.00 H+0 HETATM 43 H UNK 0 7.968 1.673 0.742 0.00 0.00 H+0 HETATM 44 H UNK 0 7.507 -0.083 0.631 0.00 0.00 H+0 HETATM 45 H UNK 0 9.445 -0.536 -0.787 0.00 0.00 H+0 HETATM 46 H UNK 0 9.992 1.206 -0.603 0.00 0.00 H+0 HETATM 47 H UNK 0 8.873 0.796 -2.792 0.00 0.00 H+0 HETATM 48 H UNK 0 7.940 1.942 -1.800 0.00 0.00 H+0 HETATM 49 H UNK 0 6.445 0.039 -1.103 0.00 0.00 H+0 HETATM 50 H UNK 0 7.455 -1.004 -2.249 0.00 0.00 H+0 HETATM 51 H UNK 0 6.134 1.607 -3.144 0.00 0.00 H+0 HETATM 52 H UNK 0 6.975 0.412 -4.135 0.00 0.00 H+0 HETATM 53 H UNK 0 4.526 0.082 -4.348 0.00 0.00 H+0 HETATM 54 H UNK 0 5.307 -1.361 -3.638 0.00 0.00 H+0 HETATM 55 H UNK 0 3.939 0.880 -2.138 0.00 0.00 H+0 HETATM 56 H UNK 0 4.590 -0.648 -1.348 0.00 0.00 H+0 HETATM 57 H UNK 0 2.454 -0.526 -3.475 0.00 0.00 H+0 HETATM 58 H UNK 0 3.246 -2.041 -2.825 0.00 0.00 H+0 HETATM 59 H UNK 0 1.069 -1.596 -1.818 0.00 0.00 H+0 HETATM 60 H UNK 0 2.332 -1.417 -0.542 0.00 0.00 H+0 HETATM 61 H UNK 0 1.008 0.877 -2.104 0.00 0.00 H+0 HETATM 62 H UNK 0 2.361 1.063 -0.884 0.00 0.00 H+0 HETATM 63 H UNK 0 1.084 0.032 0.833 0.00 0.00 H+0 HETATM 64 H UNK 0 0.258 1.514 0.167 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.465 -1.394 -0.649 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.171 0.092 -1.299 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.572 -1.040 0.297 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.386 -0.966 1.603 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.879 1.408 0.279 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.720 2.660 3.040 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.412 1.212 4.769 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.847 1.817 5.374 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.986 0.156 4.585 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.067 -0.284 2.705 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.059 0.684 0.865 0.00 0.00 H+0 HETATM 76 H UNK 0 -8.621 -0.023 1.217 0.00 0.00 H+0 HETATM 77 H UNK 0 -10.477 -1.885 1.250 0.00 0.00 H+0 HETATM 78 H UNK 0 -9.161 -2.992 0.615 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.977 -2.659 2.457 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.956 -1.545 -1.424 0.00 0.00 H+0 HETATM 81 H UNK 0 -10.915 -0.642 -1.417 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.425 1.392 -0.827 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.592 1.667 -2.899 0.00 0.00 H+0 HETATM 84 H UNK 0 -6.406 -0.646 -1.829 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.615 2.109 -1.045 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 4 41 CONECT 3 2 42 CONECT 4 2 5 43 44 CONECT 5 4 6 45 46 CONECT 6 5 7 47 48 CONECT 7 6 8 49 50 CONECT 8 7 9 51 52 CONECT 9 8 10 53 54 CONECT 10 9 11 55 56 CONECT 11 10 12 57 58 CONECT 12 11 13 59 60 CONECT 13 12 14 61 62 CONECT 14 13 15 63 64 CONECT 15 14 16 65 66 CONECT 16 15 17 67 68 CONECT 17 16 18 23 69 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 70 CONECT 22 21 71 72 73 CONECT 23 21 24 17 74 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 36 75 CONECT 28 27 29 CONECT 29 28 30 32 76 CONECT 30 29 31 77 78 CONECT 31 30 79 CONECT 32 29 33 34 80 CONECT 33 32 81 CONECT 34 32 35 36 82 CONECT 35 34 83 CONECT 36 34 37 27 84 CONECT 37 36 85 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 2 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 5 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 7 CONECT 50 7 CONECT 51 8 CONECT 52 8 CONECT 53 9 CONECT 54 9 CONECT 55 10 CONECT 56 10 CONECT 57 11 CONECT 58 11 CONECT 59 12 CONECT 60 12 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 14 CONECT 65 15 CONECT 66 15 CONECT 67 16 CONECT 68 16 CONECT 69 17 CONECT 70 21 CONECT 71 22 CONECT 72 22 CONECT 73 22 CONECT 74 23 CONECT 75 27 CONECT 76 29 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 32 CONECT 81 33 CONECT 82 34 CONECT 83 35 CONECT 84 36 CONECT 85 37 MASTER 0 0 0 0 0 0 0 0 85 0 172 0 END SMILES for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate)[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[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate)InChI=1S/C27H48O10/c1-17(29)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(18(2)25(33)35-19)26(34)37-27-24(32)23(31)22(30)20(16-28)36-27/h17-24,27-32H,3-16H2,1-2H3/t17-,18+,19-,20+,21+,22+,23-,24+,27-/m0/s1 3D Structure for NP0003838 (21-O-b-d-Glucopyranosyl-18S-hydroxydihydroprotolichesterinate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C27H48O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 532.6710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 532.32475 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](O)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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C27H48O10/c1-17(29)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(18(2)25(33)35-19)26(34)37-27-24(32)23(31)22(30)20(16-28)36-27/h17-24,27-32H,3-16H2,1-2H3/t17-,18+,19-,20+,21+,22+,23-,24+,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HLSBLCQCFVYDNL-IHQZWGTISA-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 | NPA009697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585784 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
