Showing NP-Card for ardisianoside E (NP0032667)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:24:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032667 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ardisianoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL2088613 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ardisianoside E is found in Ardisia japonica. ardisianoside E was first documented in 2007 (Chang, X., et al.). Based on a literature review very few articles have been published on CHEMBL2088613. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032667 (ardisianoside E)
Mrv1652306202101243D
142150 0 0 0 0 999 V2000
4.4856 -0.2468 -7.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 -1.1158 -6.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3265 -2.5198 -7.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4025 -0.5129 -5.9804 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2642 0.7386 -5.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2261 0.5938 -3.9718 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6972 1.9346 -3.4462 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3349 1.6829 -3.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 0.2937 -3.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5089 0.2474 -3.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4952 0.4912 -2.6469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7610 -0.3558 -1.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4235 -0.3224 -0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7649 1.1252 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -0.9345 -0.9943 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5355 -1.8787 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5970 -1.4914 1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2664 -0.2412 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 -0.2976 1.5232 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2287 -0.1392 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 1.1420 -0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3180 2.3230 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1100 2.9452 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 4.0009 0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6469 4.5164 -1.9284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2600 3.8530 -3.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3991 3.1854 -3.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 5.1936 -1.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9464 6.2647 -2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 5.7435 0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6636 6.2700 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 4.6520 0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9118 5.2329 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0902 1.8026 1.7532 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4311 2.8920 2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 0.7764 2.5062 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0777 0.2319 3.5457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 -0.4957 4.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4204 -1.8880 4.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7354 -2.7159 5.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8537 -4.1684 4.7016 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3059 -4.2858 3.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 -2.5502 6.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6270 -3.3007 7.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 -1.0746 6.9808 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0316 -0.8950 8.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9891 -0.2069 5.9081 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8278 1.1731 6.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 -1.4453 1.9869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1037 -0.4166 3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3336 -0.8333 1.4969 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9167 0.0610 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0399 -1.2457 -5.3059 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3439 0.7960 -7.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 -0.2428 -8.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.6317 -7.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 -2.4780 -7.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -3.1915 -6.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2435 0.9997 -4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5969 1.1920 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6147 4.4755 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 6.7317 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 6.5944 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 6.4307 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 3.9000 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 4.5545 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0418 1.3553 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7098 2.4734 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 1.3011 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -0.1745 4.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1744 0.6138 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 -3.0411 3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -2.8994 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 -3.6440 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -2.2248 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5936 -1.5076 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.1671 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -1.9924 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -0.6095 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 1.6190 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 1.6526 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 2.1034 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8396 -2.6935 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -2.5335 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 0.5261 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0497 -1.2027 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6381 0.2861 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1477 -1.4744 -3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 0.7840 -5.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -1.5382 -5.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 -2.0650 -4.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 26 1 0 0 0 0
26 25 1 0 0 0 0
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56 57 1 1 0 0 0
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16 17 1 0 0 0 0
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24 33 1 0 0 0 0
12 81 1 6 0 0 0
33 31 1 0 0 0 0
61 62 1 0 0 0 0
31 29 1 0 0 0 0
33 34 1 0 0 0 0
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41 42 1 0 0 0 0
17 50 1 0 0 0 0
42 43 1 0 0 0 0
24 23 1 0 0 0 0
26 27 1 0 0 0 0
19 18 1 0 0 0 0
47116 1 0 0 0 0
39108 1 1 0 0 0
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48117 1 6 0 0 0
41109 1 1 0 0 0
49118 1 0 0 0 0
32102 1 0 0 0 0
24 94 1 6 0 0 0
29 99 1 1 0 0 0
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31101 1 6 0 0 0
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26 95 1 6 0 0 0
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43112 1 0 0 0 0
M END
3D MOL for NP0032667 (ardisianoside E)
RDKit 3D
142150 0 0 0 0 0 0 0 0999 V2000
4.4856 -0.2468 -7.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 -1.1158 -6.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3265 -2.5198 -7.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4025 -0.5129 -5.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2642 0.7386 -5.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 0.5938 -3.9718 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6972 1.9346 -3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 1.6829 -3.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 0.2937 -3.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5089 0.2474 -3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 0.4912 -2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -0.3558 -1.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4235 -0.3224 -0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7649 1.1252 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -0.9345 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 -1.8787 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -1.4914 1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2664 -0.2412 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 -0.2976 1.5232 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2287 -0.1392 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 1.1420 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 2.3230 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1100 2.9452 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 4.0009 0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6469 4.5164 -1.9284 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3991 3.1854 -3.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 5.1936 -1.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9464 6.2647 -2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 5.7435 0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6636 6.2700 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 4.6520 0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3336 -0.8333 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2226 -0.1079 -0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2610 -0.5619 -2.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0746 -2.0810 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9167 0.0610 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.3439 0.7960 -7.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5165 -0.6317 -7.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 -2.4780 -7.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9658 -1.2770 -5.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0032667 (ardisianoside E)
Mrv1652306202101243D
142150 0 0 0 0 999 V2000
4.4856 -0.2468 -7.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2642 0.7386 -5.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6972 1.9346 -3.4462 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9846 0.2937 -3.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
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57132 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
52122 1 0 0 0 0
52123 1 0 0 0 0
52124 1 0 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
3 68 1 0 0 0 0
3 69 1 0 0 0 0
3 70 1 0 0 0 0
62139 1 0 0 0 0
34104 1 0 0 0 0
42110 1 0 0 0 0
42111 1 0 0 0 0
43112 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032667
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC([H])([H])[C@@]7(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]47[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H78O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-40,48-57H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43+,44-,45+,46-,47+/m1/s1
> <INCHI_KEY>
ICXFYZHWRHUXGN-DDMRXLIQSA-N
> <FORMULA>
C47H78O17
> <MOLECULAR_WEIGHT>
915.124
> <EXACT_MASS>
914.523901052
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
97.74185081339999
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-4-hydroxy-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
1.44
> <JCHEM_LOGP>
0.6953236343333361
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.3582754835701
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.873923173185982
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873387
> <JCHEM_POLAR_SURFACE_AREA>
266.90999999999997
> <JCHEM_REFRACTIVITY>
223.5659000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-4-hydroxy-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032667 (ardisianoside E)
RDKit 3D
142150 0 0 0 0 0 0 0 0999 V2000
4.4856 -0.2468 -7.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0604 -1.1158 -6.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3265 -2.5198 -7.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4025 -0.5129 -5.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2642 0.7386 -5.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2261 0.5938 -3.9718 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6972 1.9346 -3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 1.6829 -3.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 0.2937 -3.3340 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5089 0.2474 -3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4952 0.4912 -2.6469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7610 -0.3558 -1.3772 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4235 -0.3224 -0.3153 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7649 1.1252 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 -0.9345 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 -1.8787 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -1.4914 1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2664 -0.2412 1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6956 -0.2976 1.5232 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2287 -0.1392 0.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9718 1.1420 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3180 2.3230 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1100 2.9452 1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6317 4.0009 0.1807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1912 3.4904 -1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2600 3.8530 -3.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 3.1854 -3.8049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 5.1936 -1.2750 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9464 6.2647 -2.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 5.7435 0.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6636 6.2700 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4670 4.6520 0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9118 5.2329 2.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0902 1.8026 1.7532 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.7354 -2.7159 5.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8537 -4.1684 4.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -4.2858 3.3886 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 -2.5502 6.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6270 -3.3007 7.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3333 -1.0746 6.9808 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0316 -0.8950 8.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8278 1.1731 6.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 -1.4453 1.9869 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1037 -0.4166 3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9138 -2.8369 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 -1.2287 0.8993 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3336 -0.8333 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4611 -0.9291 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 -0.1079 -0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4176 1.3869 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 -0.5619 -2.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0746 -2.0810 -2.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7492 -0.3720 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7563 -0.2267 -2.7561 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1975 -1.5286 -3.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 0.0610 -4.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0399 -1.2457 -5.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3439 0.7960 -7.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 -0.2428 -8.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.6317 -7.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 -2.4780 -7.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7396 -3.1915 -6.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -2.9731 -7.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0341 -0.2599 -6.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9658 -1.2770 -5.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9867 1.5785 -5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2435 0.9997 -4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 2.7033 -4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2707 2.3415 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 1.0074 -4.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2813 -0.7183 -4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4853 1.5603 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 0.2725 -3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7511 -1.3994 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7299 1.1961 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5424 -1.9381 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1183 -2.8908 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1755 -2.2562 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -1.2840 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 1.1675 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5969 1.1920 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9173 3.0736 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 4.7289 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 5.2454 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4826 3.0967 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 4.5857 -3.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 2.6096 -3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 4.4755 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2938 6.7317 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5150 6.5944 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 6.4307 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 3.9000 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4860 4.5545 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0418 1.3553 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7098 2.4734 3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 1.3011 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -0.1745 4.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 -2.4398 5.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -4.8513 5.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 -4.4869 4.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8293 -3.6754 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3720 -2.9140 6.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6832 -3.0591 7.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -0.7337 7.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9261 -0.5789 3.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1744 0.6138 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0719 -2.8994 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 -3.6440 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1382 -2.2248 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5936 -1.5076 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.1671 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5912 -1.9924 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -0.6095 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 1.6190 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 1.6526 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0059 2.1034 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 -2.2647 -3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 -2.6935 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9833 -2.5335 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 0.5261 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0497 -1.2027 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6381 0.2861 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1477 -1.4744 -3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 0.7840 -5.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -1.5382 -5.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3658 -2.0650 -4.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
50 53 1 0
13 15 1 0
13 53 1 0
29 26 1 0
26 25 1 0
25 24 1 0
13 12 1 0
53 54 1 0
54 55 1 0
55 56 1 0
12 56 1 0
29 30 1 0
31 32 1 0
48 46 1 0
12 11 1 0
56 58 1 0
9 10 1 0
10 11 1 0
9 58 1 0
27 28 1 0
46 44 1 0
44 41 1 0
41 40 1 0
9 63 1 0
58 60 1 0
60 61 1 0
61 6 1 0
63 6 1 0
40 39 1 0
44 45 1 0
46 47 1 0
48 49 1 0
19 37 1 0
63 64 1 0
6 5 1 6
5 4 1 0
4 2 1 0
2 64 1 0
17 18 1 0
37 35 1 0
50 51 1 1
35 22 1 0
13 14 1 1
22 21 1 0
56 57 1 1
21 20 1 0
9 8 1 1
20 19 1 0
2 1 1 6
63140 1 6
22 23 1 0
6 7 1 0
35 36 1 0
50 52 1 0
37 38 1 0
53125 1 6
16 17 1 0
58 59 1 6
39 48 1 0
2 3 1 0
8 7 1 0
24 33 1 0
12 81 1 6
33 31 1 0
61 62 1 0
31 29 1 0
33 34 1 0
39 38 1 0
16 15 1 0
41 42 1 0
17 50 1 0
42 43 1 0
24 23 1 0
26 27 1 0
19 18 1 0
47116 1 0
39108 1 1
44113 1 6
45114 1 0
46115 1 1
48117 1 6
41109 1 1
49118 1 0
32102 1 0
24 94 1 6
29 99 1 1
30100 1 0
31101 1 6
33103 1 1
27 96 1 0
27 97 1 0
26 95 1 6
28 98 1 0
19 90 1 1
22 93 1 6
35105 1 6
36106 1 0
37107 1 1
21 91 1 0
21 92 1 0
16 87 1 0
16 88 1 0
17 89 1 1
15 85 1 0
15 86 1 0
54126 1 0
54127 1 0
55128 1 0
55129 1 0
10 77 1 0
10 78 1 0
11 79 1 0
11 80 1 0
60136 1 0
60137 1 0
61138 1 1
5 73 1 0
5 74 1 0
4 71 1 0
4 72 1 0
64141 1 0
64142 1 0
51119 1 0
51120 1 0
51121 1 0
14 82 1 0
14 83 1 0
14 84 1 0
57130 1 0
57131 1 0
57132 1 0
1 65 1 0
1 66 1 0
1 67 1 0
7 75 1 0
7 76 1 0
52122 1 0
52123 1 0
52124 1 0
59133 1 0
59134 1 0
59135 1 0
3 68 1 0
3 69 1 0
3 70 1 0
62139 1 0
34104 1 0
42110 1 0
42111 1 0
43112 1 0
M END
PDB for NP0032667 (ardisianoside E)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 4.486 -0.247 -7.613 0.00 0.00 C+0 HETATM 2 C UNK 0 5.060 -1.116 -6.475 0.00 0.00 C+0 HETATM 3 C UNK 0 5.327 -2.520 -7.054 0.00 0.00 C+0 HETATM 4 C UNK 0 6.402 -0.513 -5.980 0.00 0.00 C+0 HETATM 5 C UNK 0 6.264 0.739 -5.096 0.00 0.00 C+0 HETATM 6 C UNK 0 5.226 0.594 -3.972 0.00 0.00 C+0 HETATM 7 C UNK 0 4.697 1.935 -3.446 0.00 0.00 C+0 HETATM 8 O UNK 0 3.335 1.683 -3.020 0.00 0.00 O+0 HETATM 9 C UNK 0 2.985 0.294 -3.334 0.00 0.00 C+0 HETATM 10 C UNK 0 1.509 0.247 -3.768 0.00 0.00 C+0 HETATM 11 C UNK 0 0.495 0.491 -2.647 0.00 0.00 C+0 HETATM 12 C UNK 0 0.761 -0.356 -1.377 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.424 -0.322 -0.315 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.765 1.125 0.104 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.698 -0.935 -0.994 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.535 -1.879 -0.126 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.597 -1.491 1.349 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.266 -0.241 1.535 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.696 -0.298 1.523 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.229 -0.139 0.206 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.972 1.142 -0.378 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.318 2.323 0.540 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.110 2.945 1.019 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.632 4.001 0.181 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.191 3.490 -1.074 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.647 4.516 -1.928 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.260 3.853 -3.255 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.399 3.185 -3.805 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.436 5.194 -1.275 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.946 6.265 -2.083 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.831 5.744 0.096 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.664 6.270 0.747 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.467 4.652 0.949 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.912 5.233 2.186 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.090 1.803 1.753 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.431 2.892 2.630 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.235 0.776 2.506 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.078 0.232 3.546 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.346 -0.496 4.538 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.420 -1.888 4.224 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.735 -2.716 5.177 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.854 -4.168 4.702 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.306 -4.286 3.389 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.337 -2.550 6.579 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.627 -3.301 7.569 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.333 -1.075 6.981 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.032 -0.895 8.223 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.989 -0.207 5.908 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.828 1.173 6.274 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.161 -1.445 1.987 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.104 -0.417 3.139 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.914 -2.837 2.642 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.031 -1.229 0.899 0.00 0.00 C+0 HETATM 54 C UNK 0 1.334 -0.833 1.497 0.00 0.00 C+0 HETATM 55 C UNK 0 2.461 -0.929 0.464 0.00 0.00 C+0 HETATM 56 C UNK 0 2.223 -0.108 -0.839 0.00 0.00 C+0 HETATM 57 C UNK 0 2.418 1.387 -0.420 0.00 0.00 C+0 HETATM 58 C UNK 0 3.261 -0.562 -2.035 0.00 0.00 C+0 HETATM 59 C UNK 0 3.075 -2.081 -2.363 0.00 0.00 C+0 HETATM 60 C UNK 0 4.749 -0.372 -1.596 0.00 0.00 C+0 HETATM 61 C UNK 0 5.756 -0.227 -2.756 0.00 0.00 C+0 HETATM 62 O UNK 0 6.197 -1.529 -3.120 0.00 0.00 O+0 HETATM 63 C UNK 0 3.917 0.061 -4.535 0.00 0.00 C+0 HETATM 64 C UNK 0 4.040 -1.246 -5.306 0.00 0.00 C+0 HETATM 65 H UNK 0 4.344 0.796 -7.316 0.00 0.00 H+0 HETATM 66 H UNK 0 5.157 -0.243 -8.479 0.00 0.00 H+0 HETATM 67 H UNK 0 3.517 -0.632 -7.950 0.00 0.00 H+0 HETATM 68 H UNK 0 6.043 -2.478 -7.882 0.00 0.00 H+0 HETATM 69 H UNK 0 5.740 -3.192 -6.293 0.00 0.00 H+0 HETATM 70 H UNK 0 4.403 -2.973 -7.431 0.00 0.00 H+0 HETATM 71 H UNK 0 7.034 -0.260 -6.843 0.00 0.00 H+0 HETATM 72 H UNK 0 6.966 -1.277 -5.435 0.00 0.00 H+0 HETATM 73 H UNK 0 5.987 1.579 -5.746 0.00 0.00 H+0 HETATM 74 H UNK 0 7.244 1.000 -4.677 0.00 0.00 H+0 HETATM 75 H UNK 0 4.650 2.703 -4.226 0.00 0.00 H+0 HETATM 76 H UNK 0 5.271 2.341 -2.608 0.00 0.00 H+0 HETATM 77 H UNK 0 1.329 1.007 -4.539 0.00 0.00 H+0 HETATM 78 H UNK 0 1.281 -0.718 -4.233 0.00 0.00 H+0 HETATM 79 H UNK 0 0.485 1.560 -2.419 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.500 0.273 -3.050 0.00 0.00 H+0 HETATM 81 H UNK 0 0.751 -1.399 -1.720 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.044 1.556 0.796 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.842 1.794 -0.757 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.730 1.196 0.603 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.334 -0.132 -1.381 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.420 -1.516 -1.883 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.542 -1.938 -0.553 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.118 -2.891 -0.207 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.176 -2.256 1.879 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.028 -1.284 1.856 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.933 1.167 -0.708 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.597 1.192 -1.276 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.917 3.074 0.011 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.441 4.729 0.036 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.442 5.245 -2.133 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.483 3.097 -3.107 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.907 4.586 -3.986 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.729 2.610 -3.090 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.615 4.476 -1.154 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.294 6.732 -1.522 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.515 6.594 -0.016 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.941 6.431 1.672 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.714 3.900 1.216 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.486 4.555 2.599 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.042 1.355 1.440 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.710 2.473 3.469 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.411 1.301 3.008 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.296 -0.175 4.552 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.673 -2.440 5.169 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.308 -4.851 5.359 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.900 -4.487 4.650 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.829 -3.675 2.835 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.372 -2.914 6.591 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.683 -3.059 7.537 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.308 -0.734 7.170 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.780 -1.650 8.791 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.069 -0.398 5.869 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.169 1.235 7.190 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.926 -0.579 3.846 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.177 -0.502 3.716 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.174 0.614 2.782 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.655 -3.041 3.424 0.00 0.00 H+0 HETATM 123 H UNK 0 0.072 -2.899 3.113 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.983 -3.644 1.904 0.00 0.00 H+0 HETATM 125 H UNK 0 0.138 -2.225 0.457 0.00 0.00 H+0 HETATM 126 H UNK 0 1.594 -1.508 2.321 0.00 0.00 H+0 HETATM 127 H UNK 0 1.299 0.167 1.936 0.00 0.00 H+0 HETATM 128 H UNK 0 2.591 -1.992 0.260 0.00 0.00 H+0 HETATM 129 H UNK 0 3.398 -0.610 0.939 0.00 0.00 H+0 HETATM 130 H UNK 0 1.950 1.619 0.537 0.00 0.00 H+0 HETATM 131 H UNK 0 3.464 1.653 -0.266 0.00 0.00 H+0 HETATM 132 H UNK 0 2.006 2.103 -1.131 0.00 0.00 H+0 HETATM 133 H UNK 0 2.279 -2.265 -3.089 0.00 0.00 H+0 HETATM 134 H UNK 0 2.840 -2.693 -1.494 0.00 0.00 H+0 HETATM 135 H UNK 0 3.983 -2.534 -2.761 0.00 0.00 H+0 HETATM 136 H UNK 0 4.862 0.526 -0.988 0.00 0.00 H+0 HETATM 137 H UNK 0 5.050 -1.203 -0.943 0.00 0.00 H+0 HETATM 138 H UNK 0 6.638 0.286 -2.348 0.00 0.00 H+0 HETATM 139 H UNK 0 7.148 -1.474 -3.321 0.00 0.00 H+0 HETATM 140 H UNK 0 3.575 0.784 -5.294 0.00 0.00 H+0 HETATM 141 H UNK 0 3.059 -1.538 -5.700 0.00 0.00 H+0 HETATM 142 H UNK 0 4.366 -2.065 -4.668 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 4 64 1 3 CONECT 3 2 68 69 70 CONECT 4 5 2 71 72 CONECT 5 6 4 73 74 CONECT 6 61 63 5 7 CONECT 7 6 8 75 76 CONECT 8 9 7 CONECT 9 10 58 63 8 CONECT 10 9 11 77 78 CONECT 11 12 10 79 80 CONECT 12 13 56 11 81 CONECT 13 15 53 12 14 CONECT 14 13 82 83 84 CONECT 15 13 16 85 86 CONECT 16 17 15 87 88 CONECT 17 18 16 50 89 CONECT 18 17 19 CONECT 19 37 20 18 90 CONECT 20 21 19 CONECT 21 22 20 91 92 CONECT 22 35 21 23 93 CONECT 23 22 24 CONECT 24 25 33 23 94 CONECT 25 26 24 CONECT 26 29 25 27 95 CONECT 27 28 26 96 97 CONECT 28 27 98 CONECT 29 26 30 31 99 CONECT 30 29 100 CONECT 31 32 33 29 101 CONECT 32 31 102 CONECT 33 24 31 34 103 CONECT 34 33 104 CONECT 35 37 22 36 105 CONECT 36 35 106 CONECT 37 19 35 38 107 CONECT 38 37 39 CONECT 39 40 48 38 108 CONECT 40 41 39 CONECT 41 44 40 42 109 CONECT 42 41 43 110 111 CONECT 43 42 112 CONECT 44 46 41 45 113 CONECT 45 44 114 CONECT 46 48 44 47 115 CONECT 47 46 116 CONECT 48 46 49 39 117 CONECT 49 48 118 CONECT 50 53 51 52 17 CONECT 51 50 119 120 121 CONECT 52 50 122 123 124 CONECT 53 50 13 54 125 CONECT 54 53 55 126 127 CONECT 55 54 56 128 129 CONECT 56 55 12 58 57 CONECT 57 56 130 131 132 CONECT 58 56 9 60 59 CONECT 59 58 133 134 135 CONECT 60 58 61 136 137 CONECT 61 60 6 62 138 CONECT 62 61 139 CONECT 63 9 6 64 140 CONECT 64 63 2 141 142 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 3 CONECT 69 3 CONECT 70 3 CONECT 71 4 CONECT 72 4 CONECT 73 5 CONECT 74 5 CONECT 75 7 CONECT 76 7 CONECT 77 10 CONECT 78 10 CONECT 79 11 CONECT 80 11 CONECT 81 12 CONECT 82 14 CONECT 83 14 CONECT 84 14 CONECT 85 15 CONECT 86 15 CONECT 87 16 CONECT 88 16 CONECT 89 17 CONECT 90 19 CONECT 91 21 CONECT 92 21 CONECT 93 22 CONECT 94 24 CONECT 95 26 CONECT 96 27 CONECT 97 27 CONECT 98 28 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 32 CONECT 103 33 CONECT 104 34 CONECT 105 35 CONECT 106 36 CONECT 107 37 CONECT 108 39 CONECT 109 41 CONECT 110 42 CONECT 111 42 CONECT 112 43 CONECT 113 44 CONECT 114 45 CONECT 115 46 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 51 CONECT 120 51 CONECT 121 51 CONECT 122 52 CONECT 123 52 CONECT 124 52 CONECT 125 53 CONECT 126 54 CONECT 127 54 CONECT 128 55 CONECT 129 55 CONECT 130 57 CONECT 131 57 CONECT 132 57 CONECT 133 59 CONECT 134 59 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 61 CONECT 139 62 CONECT 140 63 CONECT 141 64 CONECT 142 64 MASTER 0 0 0 0 0 0 0 0 142 0 300 0 END SMILES for NP0032667 (ardisianoside E)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC([H])([H])[C@@]7(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]47[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0032667 (ardisianoside E)InChI=1S/C47H78O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-40,48-57H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43+,44-,45+,46-,47+/m1/s1 3D Structure for NP0032667 (ardisianoside E) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H78O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 915.1240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 914.52390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-4-hydroxy-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(3S,4S,5R,6S)-4-hydroxy-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]46OC([H])([H])[C@@]7(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]47[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H78O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-40,48-57H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43+,44-,45+,46-,47+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ICXFYZHWRHUXGN-DDMRXLIQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28515230 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 56598200 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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