Showing NP-Card for 18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside (NP0003834)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:58:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-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,4R)-4-methyl-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside)
Mrv1652307012117493D
106108 0 0 0 0 999 V2000
8.1840 -2.7865 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0671 -1.5591 -0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0156 -1.7624 0.9552 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6520 -2.0544 0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0777 -1.0136 -0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7115 -1.4644 -0.9403 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7413 -1.6879 0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4212 -2.1307 -0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7380 -1.1951 -1.2898 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4174 0.1509 -0.7446 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4677 0.1265 0.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7981 -0.5411 0.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6207 0.1160 -0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9310 -0.5665 -1.0721 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8367 -0.6043 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2555 0.7309 0.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2123 1.5587 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 2.2552 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 3.1399 2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 1.7914 2.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8786 1.5350 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 0.4976 1.8889 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4555 0.0735 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 -0.9949 1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 0.8775 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5634 0.5075 0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6574 0.1867 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5470 2.4709 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6295 1.4633 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1539 1.1786 2.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 -1.1316 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6715 0.1223 0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8753 0.0058 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0820 1.2554 -1.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1183 1.1551 -2.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3455 0.7216 -1.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4063 2.3189 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5005 3.3801 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 1.6876 1.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3793 0.7778 1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0226 0.9606 1.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0527 1.8979 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5251 -2.7897 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6892 -0.7323 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3211 -2.6875 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9830 -0.8912 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 -2.1113 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 -3.0313 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -0.0164 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6827 -0.7516 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -2.5540 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -3.1153 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -2.3516 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2968 0.7696 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 1.1616 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -0.4696 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 -0.4568 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8027 1.3205 4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5155 0.6719 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1423 2.4623 4.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7741 -0.4811 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0009 -1.0860 -4.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5140 0.3866 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4928 -1.0551 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6766 1.8252 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0622 3.2364 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1861 2.4954 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4396 0.8289 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9871 0.6815 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1176 1.5368 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2824 2.2113 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7224 0.5630 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8624 0.3787 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4294 2.7310 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8414 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.4066 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2032 0.0934 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1695 0.2211 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1793 1.5701 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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35 26 1 0 0 0 0
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10 68 1 0 0 0 0
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20 80 1 1 0 0 0
21 81 1 0 0 0 0
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22 84 1 1 0 0 0
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28 86 1 1 0 0 0
29 87 1 0 0 0 0
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34 93 1 0 0 0 0
35 94 1 1 0 0 0
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38 96 1 6 0 0 0
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42100 1 0 0 0 0
43101 1 6 0 0 0
44102 1 0 0 0 0
45103 1 1 0 0 0
46104 1 0 0 0 0
47105 1 1 0 0 0
48106 1 0 0 0 0
M END
3D MOL for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside)
RDKit 3D
106108 0 0 0 0 0 0 0 0999 V2000
8.1840 -2.7865 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0671 -1.5591 -0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0156 -1.7624 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6520 -2.0544 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -1.0136 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7115 -1.4644 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -1.6879 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 -2.1307 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -1.1951 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 0.1509 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 0.1265 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -0.5411 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 0.1160 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -0.5665 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 -0.6043 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 0.7309 0.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2123 1.5587 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 2.2552 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 3.1399 2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 1.7914 2.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8786 1.5350 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 0.4976 1.8889 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4555 0.0735 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 -0.9949 1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 0.8775 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5634 0.5075 0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6574 0.1867 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8046 -0.6019 -1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8432 -1.3908 -2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8209 -0.5433 -3.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0341 0.2129 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9519 -0.5219 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7679 1.5411 -0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5470 2.4709 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6295 1.4633 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1539 1.1786 2.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 -1.1316 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6715 0.1223 0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8753 0.0058 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0820 1.2554 -1.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1183 1.1551 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3455 0.7216 -1.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4063 2.3189 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5005 3.3801 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 1.6876 1.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3793 0.7778 1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0226 0.9606 1.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0527 1.8979 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5251 -2.7897 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2209 -2.9521 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8641 -3.6832 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6892 -0.7323 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3211 -2.6875 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9830 -0.8912 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 -2.1113 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 -3.0313 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -0.0164 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 -0.8052 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -0.8306 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -2.4580 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 -0.7516 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -2.5540 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -3.1153 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -2.3516 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2968 0.7696 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 1.1616 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -0.4696 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2824 2.2113 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7224 0.5630 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8624 0.3787 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4294 2.7310 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8414 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.4066 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2032 0.0934 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1695 0.2211 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1793 1.5701 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
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47 38 1 0
1 49 1 0
1 50 1 0
1 51 1 0
2 52 1 6
3 53 1 0
3 54 1 0
4 55 1 0
4 56 1 0
5 57 1 0
5 58 1 0
6 59 1 0
6 60 1 0
7 61 1 0
7 62 1 0
8 63 1 0
8 64 1 0
9 65 1 0
9 66 1 0
10 67 1 0
10 68 1 0
11 69 1 0
11 70 1 0
12 71 1 0
12 72 1 0
13 73 1 0
13 74 1 0
14 75 1 0
14 76 1 0
15 77 1 0
15 78 1 0
16 79 1 6
20 80 1 1
21 81 1 0
21 82 1 0
21 83 1 0
22 84 1 1
26 85 1 1
28 86 1 1
29 87 1 0
29 88 1 0
30 89 1 0
31 90 1 6
32 91 1 0
33 92 1 1
34 93 1 0
35 94 1 1
36 95 1 0
38 96 1 6
40 97 1 6
41 98 1 0
41 99 1 0
42100 1 0
43101 1 6
44102 1 0
45103 1 1
46104 1 0
47105 1 1
48106 1 0
M END
3D SDF for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside)
Mrv1652307012117493D
106108 0 0 0 0 999 V2000
8.1840 -2.7865 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0671 -1.5591 -0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0156 -1.7624 0.9552 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6520 -2.0544 0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0777 -1.0136 -0.4724 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7115 -1.4644 -0.9403 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7413 -1.6879 0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4212 -2.1307 -0.3608 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7380 -1.1951 -1.2898 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4174 0.1509 -0.7446 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4677 0.1265 0.4600 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7981 -0.5411 0.2236 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6207 0.1160 -0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9310 -0.5665 -1.0721 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8367 -0.6043 0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2555 0.7309 0.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2123 1.5587 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 2.2552 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 3.1399 2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 1.7914 2.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8786 1.5350 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 0.4976 1.8889 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4555 0.0735 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 -0.9949 1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 0.8775 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5634 0.5075 0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6574 0.1867 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8046 -0.6019 -1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8432 -1.3908 -2.3839 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8209 -0.5433 -3.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0341 0.2129 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9519 -0.5219 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7679 1.5411 -0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5470 2.4709 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6295 1.4633 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1539 1.1786 2.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 -1.1316 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6715 0.1223 0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8753 0.0058 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0820 1.2554 -1.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1183 1.1551 -2.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3455 0.7216 -1.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4063 2.3189 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5005 3.3801 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 1.6876 1.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3793 0.7778 1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0226 0.9606 1.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0527 1.8979 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5251 -2.7897 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2209 -2.9521 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8641 -3.6832 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6892 -0.7323 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3211 -2.6875 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9830 -0.8912 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 -2.1113 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 -3.0313 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -0.0164 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 -0.8052 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -0.8306 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -2.4580 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 -0.7516 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -2.5540 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -3.1153 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -2.3516 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -1.0614 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 -1.6754 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 0.7042 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 0.7696 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 1.1616 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -0.4696 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 -0.4568 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 -1.6037 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 1.2000 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 0.0098 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 -1.5852 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 0.0382 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -1.2146 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7717 -1.1346 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8572 1.2615 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7337 2.5340 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 1.3205 4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5155 0.6719 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1423 2.4623 4.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5738 -0.2822 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7741 -0.4811 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7406 -1.3487 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0759 -2.1667 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8401 -1.9055 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0009 -1.0860 -4.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5140 0.3866 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4928 -1.0551 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6766 1.8252 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0622 3.2364 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1861 2.4954 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4396 0.8289 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9871 0.6815 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1176 1.5368 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2824 2.2113 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7224 0.5630 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8624 0.3787 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4294 2.7310 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8414 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.4066 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2032 0.0934 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1695 0.2211 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1793 1.5701 1.2408 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
40 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
45 47 1 0 0 0 0
47 48 1 0 0 0 0
22 16 1 0 0 0 0
35 26 1 0 0 0 0
47 38 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
2 52 1 6 0 0 0
3 53 1 0 0 0 0
3 54 1 0 0 0 0
4 55 1 0 0 0 0
4 56 1 0 0 0 0
5 57 1 0 0 0 0
5 58 1 0 0 0 0
6 59 1 0 0 0 0
6 60 1 0 0 0 0
7 61 1 0 0 0 0
7 62 1 0 0 0 0
8 63 1 0 0 0 0
8 64 1 0 0 0 0
9 65 1 0 0 0 0
9 66 1 0 0 0 0
10 67 1 0 0 0 0
10 68 1 0 0 0 0
11 69 1 0 0 0 0
11 70 1 0 0 0 0
12 71 1 0 0 0 0
12 72 1 0 0 0 0
13 73 1 0 0 0 0
13 74 1 0 0 0 0
14 75 1 0 0 0 0
14 76 1 0 0 0 0
15 77 1 0 0 0 0
15 78 1 0 0 0 0
16 79 1 6 0 0 0
20 80 1 1 0 0 0
21 81 1 0 0 0 0
21 82 1 0 0 0 0
21 83 1 0 0 0 0
22 84 1 1 0 0 0
26 85 1 1 0 0 0
28 86 1 1 0 0 0
29 87 1 0 0 0 0
29 88 1 0 0 0 0
30 89 1 0 0 0 0
31 90 1 6 0 0 0
32 91 1 0 0 0 0
33 92 1 1 0 0 0
34 93 1 0 0 0 0
35 94 1 1 0 0 0
36 95 1 0 0 0 0
38 96 1 6 0 0 0
40 97 1 6 0 0 0
41 98 1 0 0 0 0
41 99 1 0 0 0 0
42100 1 0 0 0 0
43101 1 6 0 0 0
44102 1 0 0 0 0
45103 1 1 0 0 0
46104 1 0 0 0 0
47105 1 1 0 0 0
48106 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003834
> <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])O[C@]([H])(C([H])([H])O[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/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32+,33-/m0/s1
> <INCHI_KEY>
RJAHGHJUHVHAQR-HQUFRHIYSA-N
> <FORMULA>
C33H58O15
> <MOLECULAR_WEIGHT>
694.812
> <EXACT_MASS>
694.377571168
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
106
> <JCHEM_AVERAGE_POLARIZABILITY>
74.4856865115693
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <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)-4-methyl-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
1.2861036259999996
> <ALOGPS_LOGS>
-3.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.424250854047688
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90228073211511
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835402761526
> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997
> <JCHEM_REFRACTIVITY>
166.31530000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside)
RDKit 3D
106108 0 0 0 0 0 0 0 0999 V2000
8.1840 -2.7865 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0671 -1.5591 -0.1102 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0156 -1.7624 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6520 -2.0544 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -1.0136 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7115 -1.4644 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -1.6879 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4212 -2.1307 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -1.1951 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 0.1509 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 0.1265 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -0.5411 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 0.1160 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -0.5665 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 -0.6043 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2555 0.7309 0.6244 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2123 1.5587 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 2.2552 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 3.1399 2.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 1.7914 2.6236 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8786 1.5350 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 0.4976 1.8889 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4555 0.0735 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 -0.9949 1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2589 0.8775 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5634 0.5075 0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6574 0.1867 -0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8046 -0.6019 -1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8432 -1.3908 -2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8209 -0.5433 -3.4840 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0341 0.2129 -0.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9519 -0.5219 -0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7679 1.5411 -0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5470 2.4709 -1.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6295 1.4633 0.8000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1539 1.1786 2.0657 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2604 -1.1316 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6715 0.1223 0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8753 0.0058 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0820 1.2554 -1.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1183 1.1551 -2.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3455 0.7216 -1.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4063 2.3189 -0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5005 3.3801 -0.2557 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3385 1.6876 1.1481 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3793 0.7778 1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0226 0.9606 1.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0527 1.8979 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5251 -2.7897 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2209 -2.9521 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8641 -3.6832 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6892 -0.7323 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3211 -2.6875 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9830 -0.8912 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9888 -2.1113 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 -3.0313 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -0.0164 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6690 -0.8052 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -0.8306 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -2.4580 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 -0.7516 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 -2.5540 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -3.1153 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -2.3516 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2754 -1.0614 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 -1.6754 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 0.7042 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 0.7696 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 1.1616 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0359 -0.4696 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 -0.4568 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5711 -1.6037 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 1.2000 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0502 0.0098 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8246 -1.5852 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 0.0382 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4445 -1.2146 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7717 -1.1346 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8572 1.2615 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7337 2.5340 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8027 1.3205 4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5155 0.6719 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1423 2.4623 4.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5738 -0.2822 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7741 -0.4811 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7406 -1.3487 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0759 -2.1667 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8401 -1.9055 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0009 -1.0860 -4.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5140 0.3866 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4928 -1.0551 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6766 1.8252 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0622 3.2364 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1861 2.4954 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4396 0.8289 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9871 0.6815 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1176 1.5368 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2824 2.2113 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7224 0.5630 -3.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8624 0.3787 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4294 2.7310 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5769 3.8414 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4416 2.4066 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2032 0.0934 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1695 0.2211 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1793 1.5701 1.2408 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
40 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
22 16 1 0
35 26 1 0
47 38 1 0
1 49 1 0
1 50 1 0
1 51 1 0
2 52 1 6
3 53 1 0
3 54 1 0
4 55 1 0
4 56 1 0
5 57 1 0
5 58 1 0
6 59 1 0
6 60 1 0
7 61 1 0
7 62 1 0
8 63 1 0
8 64 1 0
9 65 1 0
9 66 1 0
10 67 1 0
10 68 1 0
11 69 1 0
11 70 1 0
12 71 1 0
12 72 1 0
13 73 1 0
13 74 1 0
14 75 1 0
14 76 1 0
15 77 1 0
15 78 1 0
16 79 1 6
20 80 1 1
21 81 1 0
21 82 1 0
21 83 1 0
22 84 1 1
26 85 1 1
28 86 1 1
29 87 1 0
29 88 1 0
30 89 1 0
31 90 1 6
32 91 1 0
33 92 1 1
34 93 1 0
35 94 1 1
36 95 1 0
38 96 1 6
40 97 1 6
41 98 1 0
41 99 1 0
42100 1 0
43101 1 6
44102 1 0
45103 1 1
46104 1 0
47105 1 1
48106 1 0
M END
PDB for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-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 8.184 -2.787 -0.954 0.00 0.00 C+0 HETATM 2 C UNK 0 8.067 -1.559 -0.110 0.00 0.00 C+0 HETATM 3 C UNK 0 7.016 -1.762 0.955 0.00 0.00 C+0 HETATM 4 C UNK 0 5.652 -2.054 0.408 0.00 0.00 C+0 HETATM 5 C UNK 0 5.078 -1.014 -0.472 0.00 0.00 C+0 HETATM 6 C UNK 0 3.712 -1.464 -0.940 0.00 0.00 C+0 HETATM 7 C UNK 0 2.741 -1.688 0.171 0.00 0.00 C+0 HETATM 8 C UNK 0 1.421 -2.131 -0.361 0.00 0.00 C+0 HETATM 9 C UNK 0 0.738 -1.195 -1.290 0.00 0.00 C+0 HETATM 10 C UNK 0 0.417 0.151 -0.745 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.468 0.127 0.460 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.798 -0.541 0.224 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.621 0.116 -0.860 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.931 -0.567 -1.072 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.837 -0.604 0.111 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.255 0.731 0.624 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.212 1.559 1.042 0.00 0.00 O+0 HETATM 18 C UNK 0 -4.612 2.255 2.176 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.916 3.140 2.728 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.976 1.791 2.624 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.879 1.535 4.127 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.099 0.498 1.889 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.455 0.074 1.556 0.00 0.00 C+0 HETATM 24 O UNK 0 -7.977 -0.995 1.968 0.00 0.00 O+0 HETATM 25 O UNK 0 -8.259 0.878 0.727 0.00 0.00 O+0 HETATM 26 C UNK 0 -9.563 0.507 0.382 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.657 0.187 -0.992 0.00 0.00 O+0 HETATM 28 C UNK 0 -10.805 -0.602 -1.096 0.00 0.00 C+0 HETATM 29 C UNK 0 -10.843 -1.391 -2.384 0.00 0.00 C+0 HETATM 30 O UNK 0 -10.821 -0.543 -3.484 0.00 0.00 O+0 HETATM 31 C UNK 0 -12.034 0.213 -0.869 0.00 0.00 C+0 HETATM 32 O UNK 0 -12.952 -0.522 -0.123 0.00 0.00 O+0 HETATM 33 C UNK 0 -11.768 1.541 -0.196 0.00 0.00 C+0 HETATM 34 O UNK 0 -11.547 2.471 -1.188 0.00 0.00 O+0 HETATM 35 C UNK 0 -10.630 1.463 0.800 0.00 0.00 C+0 HETATM 36 O UNK 0 -11.154 1.179 2.066 0.00 0.00 O+0 HETATM 37 O UNK 0 9.260 -1.132 0.423 0.00 0.00 O+0 HETATM 38 C UNK 0 9.672 0.122 0.090 0.00 0.00 C+0 HETATM 39 O UNK 0 10.875 0.006 -0.619 0.00 0.00 O+0 HETATM 40 C UNK 0 11.082 1.255 -1.238 0.00 0.00 C+0 HETATM 41 C UNK 0 12.118 1.155 -2.334 0.00 0.00 C+0 HETATM 42 O UNK 0 13.345 0.722 -1.839 0.00 0.00 O+0 HETATM 43 C UNK 0 11.406 2.319 -0.220 0.00 0.00 C+0 HETATM 44 O UNK 0 10.501 3.380 -0.256 0.00 0.00 O+0 HETATM 45 C UNK 0 11.338 1.688 1.148 0.00 0.00 C+0 HETATM 46 O UNK 0 12.379 0.778 1.239 0.00 0.00 O+0 HETATM 47 C UNK 0 10.023 0.961 1.328 0.00 0.00 C+0 HETATM 48 O UNK 0 9.053 1.898 1.598 0.00 0.00 O+0 HETATM 49 H UNK 0 7.525 -2.790 -1.850 0.00 0.00 H+0 HETATM 50 H UNK 0 9.221 -2.952 -1.338 0.00 0.00 H+0 HETATM 51 H UNK 0 7.864 -3.683 -0.349 0.00 0.00 H+0 HETATM 52 H UNK 0 7.689 -0.732 -0.746 0.00 0.00 H+0 HETATM 53 H UNK 0 7.321 -2.688 1.511 0.00 0.00 H+0 HETATM 54 H UNK 0 6.983 -0.891 1.619 0.00 0.00 H+0 HETATM 55 H UNK 0 4.989 -2.111 1.324 0.00 0.00 H+0 HETATM 56 H UNK 0 5.602 -3.031 -0.068 0.00 0.00 H+0 HETATM 57 H UNK 0 4.964 -0.016 0.031 0.00 0.00 H+0 HETATM 58 H UNK 0 5.669 -0.805 -1.386 0.00 0.00 H+0 HETATM 59 H UNK 0 3.299 -0.831 -1.760 0.00 0.00 H+0 HETATM 60 H UNK 0 3.895 -2.458 -1.449 0.00 0.00 H+0 HETATM 61 H UNK 0 2.683 -0.752 0.764 0.00 0.00 H+0 HETATM 62 H UNK 0 3.117 -2.554 0.793 0.00 0.00 H+0 HETATM 63 H UNK 0 1.572 -3.115 -0.856 0.00 0.00 H+0 HETATM 64 H UNK 0 0.768 -2.352 0.525 0.00 0.00 H+0 HETATM 65 H UNK 0 1.275 -1.061 -2.250 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.243 -1.675 -1.569 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.142 0.704 -1.548 0.00 0.00 H+0 HETATM 68 H UNK 0 1.297 0.770 -0.505 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.684 1.162 0.806 0.00 0.00 H+0 HETATM 70 H UNK 0 0.036 -0.470 1.258 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.367 -0.457 1.172 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.571 -1.604 -0.027 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.751 1.200 -0.722 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.050 0.010 -1.829 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.825 -1.585 -1.512 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.473 0.038 -1.860 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.444 -1.215 0.951 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.772 -1.135 -0.208 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.857 1.262 -0.144 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.734 2.534 2.364 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.803 1.321 4.385 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.516 0.672 4.381 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.142 2.462 4.681 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.574 -0.282 2.503 0.00 0.00 H+0 HETATM 85 H UNK 0 -9.774 -0.481 0.891 0.00 0.00 H+0 HETATM 86 H UNK 0 -10.741 -1.349 -0.254 0.00 0.00 H+0 HETATM 87 H UNK 0 -10.076 -2.167 -2.421 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.840 -1.906 -2.422 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.001 -1.086 -4.310 0.00 0.00 H+0 HETATM 90 H UNK 0 -12.514 0.387 -1.868 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.493 -1.055 0.574 0.00 0.00 H+0 HETATM 92 H UNK 0 -12.677 1.825 0.373 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.062 3.236 -0.825 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.186 2.495 0.871 0.00 0.00 H+0 HETATM 95 H UNK 0 -10.440 0.829 2.669 0.00 0.00 H+0 HETATM 96 H UNK 0 8.987 0.682 -0.589 0.00 0.00 H+0 HETATM 97 H UNK 0 10.118 1.537 -1.708 0.00 0.00 H+0 HETATM 98 H UNK 0 12.282 2.211 -2.686 0.00 0.00 H+0 HETATM 99 H UNK 0 11.722 0.563 -3.161 0.00 0.00 H+0 HETATM 100 H UNK 0 13.862 0.379 -2.607 0.00 0.00 H+0 HETATM 101 H UNK 0 12.429 2.731 -0.338 0.00 0.00 H+0 HETATM 102 H UNK 0 10.577 3.841 0.631 0.00 0.00 H+0 HETATM 103 H UNK 0 11.442 2.407 1.970 0.00 0.00 H+0 HETATM 104 H UNK 0 12.203 0.093 1.957 0.00 0.00 H+0 HETATM 105 H UNK 0 10.169 0.221 2.143 0.00 0.00 H+0 HETATM 106 H UNK 0 8.179 1.570 1.241 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 1 3 37 52 CONECT 3 2 4 53 54 CONECT 4 3 5 55 56 CONECT 5 4 6 57 58 CONECT 6 5 7 59 60 CONECT 7 6 8 61 62 CONECT 8 7 9 63 64 CONECT 9 8 10 65 66 CONECT 10 9 11 67 68 CONECT 11 10 12 69 70 CONECT 12 11 13 71 72 CONECT 13 12 14 73 74 CONECT 14 13 15 75 76 CONECT 15 14 16 77 78 CONECT 16 15 17 22 79 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 80 CONECT 21 20 81 82 83 CONECT 22 20 23 16 84 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 35 85 CONECT 27 26 28 CONECT 28 27 29 31 86 CONECT 29 28 30 87 88 CONECT 30 29 89 CONECT 31 28 32 33 90 CONECT 32 31 91 CONECT 33 31 34 35 92 CONECT 34 33 93 CONECT 35 33 36 26 94 CONECT 36 35 95 CONECT 37 2 38 CONECT 38 37 39 47 96 CONECT 39 38 40 CONECT 40 39 41 43 97 CONECT 41 40 42 98 99 CONECT 42 41 100 CONECT 43 40 44 45 101 CONECT 44 43 102 CONECT 45 43 46 47 103 CONECT 46 45 104 CONECT 47 45 48 38 105 CONECT 48 47 106 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 2 CONECT 53 3 CONECT 54 3 CONECT 55 4 CONECT 56 4 CONECT 57 5 CONECT 58 5 CONECT 59 6 CONECT 60 6 CONECT 61 7 CONECT 62 7 CONECT 63 8 CONECT 64 8 CONECT 65 9 CONECT 66 9 CONECT 67 10 CONECT 68 10 CONECT 69 11 CONECT 70 11 CONECT 71 12 CONECT 72 12 CONECT 73 13 CONECT 74 13 CONECT 75 14 CONECT 76 14 CONECT 77 15 CONECT 78 15 CONECT 79 16 CONECT 80 20 CONECT 81 21 CONECT 82 21 CONECT 83 21 CONECT 84 22 CONECT 85 26 CONECT 86 28 CONECT 87 29 CONECT 88 29 CONECT 89 30 CONECT 90 31 CONECT 91 32 CONECT 92 33 CONECT 93 34 CONECT 94 35 CONECT 95 36 CONECT 96 38 CONECT 97 40 CONECT 98 41 CONECT 99 41 CONECT 100 42 CONECT 101 43 CONECT 102 44 CONECT 103 45 CONECT 104 46 CONECT 105 47 CONECT 106 48 MASTER 0 0 0 0 0 0 0 0 106 0 216 0 END 3D PDB for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside)SMILES for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-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])O[C@]([H])(C([H])([H])O[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 NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside)InChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32+,33-/m0/s1 Structure for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside)3D Structure for NP0003834 (18-O-b-d-Glucopyranosyl-18S-hydroxyneodihydroprotolichesterinate21-O-b-d-glucopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C33H58O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 694.8120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 694.37757 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4R)-4-methyl-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,4R)-4-methyl-5-oxo-2-[(14S)-14-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentadecyl]oxolane-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](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]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H58O15/c1-18(44-32-28(40)26(38)24(36)21(16-34)46-32)14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(42)45-20)31(43)48-33-29(41)27(39)25(37)22(17-35)47-33/h18-29,32-41H,3-17H2,1-2H3/t18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32+,33-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RJAHGHJUHVHAQR-HQUFRHIYSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439732 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586068 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
