Showing NP-Card for 3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+ (NP0036185)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:25:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+ is found in Kalopanax pictus. 3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+ was first documented in 2011 (Quang,, T. H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)
Mrv1652306202121253D
171179 0 0 0 0 999 V2000
11.2022 -2.4014 -5.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.8841 -0.8336 -3.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6156 0.4964 -3.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9090 1.3554 -4.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6711 1.5625 -5.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 0.7452 -4.9029 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9161 0.0454 -3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2302 0.6009 -2.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4396 -0.0036 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.2950 -1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3265 -0.9712 -2.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8128 -0.7849 -2.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)
RDKit 3D
171179 0 0 0 0 0 0 0 0999 V2000
11.2022 -2.4014 -5.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -0.9714 -4.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7512 -0.0506 -5.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8841 -0.8336 -3.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6156 0.4964 -3.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9090 1.3554 -4.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6711 1.5625 -5.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 0.7452 -4.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 0.0454 -3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2302 0.6009 -2.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4396 -0.0036 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.2950 -1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3265 -0.9712 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -0.7849 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -0.2805 -0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1899 -1.4520 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 0.1950 -1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3896 -3.0040 3.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1418 -1.3945 4.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0041 0.9148 4.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 2.2594 4.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2252 2.5851 5.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 2.5558 4.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3810 2.7801 3.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 1.4331 5.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9778 1.5463 7.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 0.0296 5.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6575 -0.2209 3.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 -3.1846 3.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7615 -3.0162 5.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 -4.5754 3.2825 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8876 -4.6610 3.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -4.8502 1.9871 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0154 -6.1967 1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -4.3776 1.7589 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3262 -5.4214 2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9366 -3.1380 2.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3377 -3.4535 2.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7019 -1.9431 1.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3671 -0.7983 1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 2.7283 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 2.3505 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 1.6945 -0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0731 2.8117 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 1.0275 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5048 0.1128 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 2.1203 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 1.6261 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 0.9894 -0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5055 0.8322 -0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9467 -0.0671 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 2.2088 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 3.1848 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7186 0.3518 -2.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0941 1.3230 -1.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1734 0.9907 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4006 2.0299 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8720 0.0013 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1433 -2.5021 -5.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3815 -2.7176 -5.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2531 -3.0311 -4.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5685 0.9658 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 2.3515 -4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6113 1.3517 -5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6532 0.0414 -5.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8722 1.5328 -5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0176 1.6791 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 1.0663 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 -1.2530 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5894 -1.8202 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -1.7374 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -0.0715 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -2.0997 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -1.1191 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 -2.1242 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 0.8945 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -1.8035 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 -1.2268 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 -1.2484 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7981 2.6102 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 1.1626 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9582 2.5198 -4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2776 2.7312 -5.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8670 3.5355 -3.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 0.2099 -5.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 -0.7734 -3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 0.0006 -4.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5545 0.1935 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4568 1.5959 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6555 1.9522 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 3.0850 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 -1.4580 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 -3.6358 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1764 -5.5085 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 -6.0500 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1629 -5.3274 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8205 -3.6872 4.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2336 -1.3358 5.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 -0.8698 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 0.0175 5.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8880 2.8910 3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 3.6548 5.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 2.3112 5.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 2.0406 6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 3.4974 5.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0732 2.1395 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4315 1.5721 5.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 1.1299 7.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3261 -0.7383 5.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 0.1726 3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -2.4285 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -3.3198 4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 -5.3424 4.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -5.4845 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -4.1946 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6165 -6.3498 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6006 -4.7361 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2865 -5.4463 2.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 -2.8857 3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7952 -2.5898 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1970 -2.1314 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8862 -0.5392 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 3.5197 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 3.1758 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 3.2515 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 1.6888 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 2.4576 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 3.2288 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 3.6665 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -0.4865 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -0.5774 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 0.7050 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 2.5982 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 2.9180 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 0.9414 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 2.4983 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 1.7209 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.1234 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.0013 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4656 0.2328 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 2.1042 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 2.6127 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 3.5495 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8126 -0.6567 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6475 2.9852 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2360 1.7241 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5083 2.1264 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
15 14 1 0
15 72 1 0
56 54 1 0
54 52 1 0
52 39 1 0
39 38 1 0
15 17 1 0
72 71 1 0
71 70 1 0
70 68 1 0
17 68 1 0
38 37 1 0
52 53 1 0
54 55 1 0
56 57 1 0
17 18 1 0
68 66 1 0
20 19 2 0
19 18 1 0
20 66 1 0
37 36 1 0
79 78 1 0
20 21 1 0
66 65 1 0
65 64 1 0
64 28 1 0
21 28 1 0
4 2 1 0
79 81 2 0
2 3 2 0
10 77 1 0
77 5 1 0
5 6 1 0
21 22 1 0
28 27 1 0
27 26 1 0
26 23 1 0
23 22 1 0
12 11 1 0
6 8 1 0
73 75 1 1
8 9 1 0
75 76 1 0
9 10 1 0
23 24 1 6
72161 1 6
32 62 1 0
66 67 1 6
62 60 1 0
23 25 1 0
60 58 1 0
28 29 1 1
58 34 1 0
68 69 1 1
34 33 1 0
15 16 1 1
33 32 1 0
73 74 1 0
29 31 1 0
29 30 2 0
35 36 1 0
58 59 1 0
2 1 1 0
60 61 1 0
62 63 1 0
13 12 1 0
6 7 1 0
5 4 1 0
79 80 1 0
37 56 1 0
13 14 1 0
12 73 1 0
73 72 1 0
42 50 1 0
50 48 1 0
48 46 1 0
46 44 1 0
44 43 1 0
43 42 1 0
50 51 1 0
46 47 1 0
48 49 1 0
40 41 1 0
77 78 1 0
10 11 1 0
39 40 1 0
34 35 1 0
32 31 1 0
44 45 1 0
42 41 1 0
80169 1 0
80170 1 0
80171 1 0
10 90 1 6
6 86 1 1
5 85 1 1
77168 1 1
8 88 1 0
8 89 1 0
7 87 1 0
53136 1 0
37120 1 1
52135 1 6
54137 1 1
55138 1 0
56139 1 6
57140 1 0
40122 1 0
40123 1 0
39121 1 1
32116 1 1
58141 1 6
59142 1 0
60143 1 1
61144 1 0
62145 1 6
63146 1 0
35118 1 0
35119 1 0
34117 1 1
13 92 1 0
13 93 1 0
12 91 1 6
14 94 1 0
14 95 1 0
71159 1 0
71160 1 0
70157 1 0
70158 1 0
17 99 1 6
19102 1 0
18100 1 0
18101 1 0
65149 1 0
65150 1 0
64147 1 0
64148 1 0
21103 1 6
27114 1 0
27115 1 0
26112 1 0
26113 1 0
22104 1 0
22105 1 0
75165 1 0
75166 1 0
76167 1 0
24106 1 0
24107 1 0
24108 1 0
67151 1 0
67152 1 0
67153 1 0
25109 1 0
25110 1 0
25111 1 0
69154 1 0
69155 1 0
69156 1 0
16 96 1 0
16 97 1 0
16 98 1 0
74162 1 0
74163 1 0
74164 1 0
1 82 1 0
1 83 1 0
1 84 1 0
51134 1 0
42124 1 1
46129 1 1
47130 1 0
48131 1 1
49132 1 0
50133 1 1
45126 1 0
45127 1 0
45128 1 0
44125 1 6
M END
3D SDF for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)
Mrv1652306202121253D
171179 0 0 0 0 999 V2000
11.2022 -2.4014 -5.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -0.9714 -4.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7512 -0.0506 -5.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8841 -0.8336 -3.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6156 0.4964 -3.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9090 1.3554 -4.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6711 1.5625 -5.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 0.7452 -4.9029 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9161 0.0454 -3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2302 0.6009 -2.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4396 -0.0036 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.2950 -1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3265 -0.9712 -2.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8128 -0.7849 -2.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1492 -0.2805 -0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1899 -1.4520 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 0.1950 -1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2465 -0.9135 -1.7954 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6766 -0.5096 -1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 0.6347 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 0.8349 -1.8179 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0292 1.5440 -3.1573 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5168 1.3855 -3.5797 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9284 2.6133 -4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6823 0.1341 -4.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4451 1.2485 -2.3457 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9201 2.0219 -1.1358 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5276 1.5138 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7902 0.5332 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 0.8726 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0001 -0.7319 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1886 -1.7371 1.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6067 -2.9559 0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 -3.9995 1.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8457 -5.1905 1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4485 -4.8815 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 -4.6215 2.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9984 -3.2758 2.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 -3.0040 3.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7238 -1.5666 4.3548 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1418 -1.3945 4.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 -0.0885 5.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0041 0.9148 4.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 2.2594 4.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2252 2.5851 5.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 2.5558 4.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3810 2.7801 3.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 1.4331 5.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9778 1.5463 7.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 0.0296 5.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6575 -0.2209 3.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 -3.1846 3.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7615 -3.0162 5.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 -4.5754 3.2825 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8876 -4.6610 3.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -4.8502 1.9871 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0154 -6.1967 1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -4.3776 1.7589 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3262 -5.4214 2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9366 -3.1380 2.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3377 -3.4535 2.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7019 -1.9431 1.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3671 -0.7983 1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 2.7283 -0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3189 2.3505 0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4374 1.6945 -0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0731 2.8117 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 1.0275 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5048 0.1128 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 2.1203 0.4518 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2545 1.6261 0.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9426 0.9894 -0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5055 0.8322 -0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9467 -0.0671 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 2.2088 -0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8635 3.1848 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7186 0.3518 -2.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0941 1.3230 -1.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1734 0.9907 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4006 2.0299 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8720 0.0013 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1433 -2.5021 -5.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3815 -2.7176 -5.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2531 -3.0311 -4.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5685 0.9658 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 2.3515 -4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6113 1.3517 -5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6532 0.0414 -5.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8722 1.5328 -5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0176 1.6791 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 1.0663 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 -1.2530 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5894 -1.8202 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -1.7374 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6106 -0.0715 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -2.0997 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -1.1191 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0348 -2.1242 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 0.8945 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 -1.8035 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1367 -1.2268 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 -1.2484 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 -0.1754 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7981 2.6102 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3710 1.1626 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9582 2.5198 -4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2009 2.3112 5.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 2.0406 6.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7249 3.4974 5.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3261 -0.7383 5.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0599 0.1726 3.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 -2.4285 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6841 -3.3198 4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2412 -5.3424 4.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -5.4845 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0829 -4.1946 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8862 -0.5392 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6772 3.5197 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4336 1.6888 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4183 2.4576 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 3.2288 -2.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5896 3.6665 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 -0.4865 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3146 -0.5774 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8313 0.7050 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 2.5982 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 2.9180 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 0.9414 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 2.4983 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 1.7209 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.1234 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.0013 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4656 0.2328 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 2.1042 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 2.6127 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 3.5495 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8126 -0.6567 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6475 2.9852 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2360 1.7241 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5083 2.1264 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
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72161 1 6 0 0 0
32 62 1 0 0 0 0
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62 60 1 0 0 0 0
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60 58 1 0 0 0 0
28 29 1 1 0 0 0
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68 69 1 1 0 0 0
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15 16 1 1 0 0 0
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29 31 1 0 0 0 0
29 30 2 0 0 0 0
35 36 1 0 0 0 0
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2 1 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
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6 7 1 0 0 0 0
5 4 1 0 0 0 0
79 80 1 0 0 0 0
37 56 1 0 0 0 0
13 14 1 0 0 0 0
12 73 1 0 0 0 0
73 72 1 0 0 0 0
42 50 1 0 0 0 0
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48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
50 51 1 0 0 0 0
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48 49 1 0 0 0 0
40 41 1 0 0 0 0
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10 11 1 0 0 0 0
39 40 1 0 0 0 0
34 35 1 0 0 0 0
32 31 1 0 0 0 0
44 45 1 0 0 0 0
42 41 1 0 0 0 0
80169 1 0 0 0 0
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80171 1 0 0 0 0
10 90 1 6 0 0 0
6 86 1 1 0 0 0
5 85 1 1 0 0 0
77168 1 1 0 0 0
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7 87 1 0 0 0 0
53136 1 0 0 0 0
37120 1 1 0 0 0
52135 1 6 0 0 0
54137 1 1 0 0 0
55138 1 0 0 0 0
56139 1 6 0 0 0
57140 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
39121 1 1 0 0 0
32116 1 1 0 0 0
58141 1 6 0 0 0
59142 1 0 0 0 0
60143 1 1 0 0 0
61144 1 0 0 0 0
62145 1 6 0 0 0
63146 1 0 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
34117 1 1 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
12 91 1 6 0 0 0
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71159 1 0 0 0 0
71160 1 0 0 0 0
70157 1 0 0 0 0
70158 1 0 0 0 0
17 99 1 6 0 0 0
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50133 1 1 0 0 0
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45128 1 0 0 0 0
44125 1 6 0 0 0
M END
> <DATABASE_ID>
NP0036185
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C57H90O24/c1-25-36(62)39(65)42(68)47(75-25)73-22-31-37(63)40(66)43(69)48(78-31)74-23-32-38(64)41(67)44(70)49(79-32)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-58)33(53)12-15-56(34,9)55(28,8)17-19-57)80-50-46(77-27(3)60)45(76-26(2)59)30(61)21-72-50/h10,25,29-50,58,61-70H,11-24H2,1-9H3/t25-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46-,47+,48-,49+,50+,53+,54+,55-,56-,57+/m1/s1
> <INCHI_KEY>
PEBPTGPQTUEVSX-KAAJXIDBSA-N
> <FORMULA>
C57H90O24
> <MOLECULAR_WEIGHT>
1159.323
> <EXACT_MASS>
1158.582203778
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
121.36930241218286
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
2.02
> <JCHEM_LOGP>
0.29298297566666553
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.197151548454448
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751839606578471
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486679660670562
> <JCHEM_POLAR_SURFACE_AREA>
366.04
> <JCHEM_REFRACTIVITY>
275.86710000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)
RDKit 3D
171179 0 0 0 0 0 0 0 0999 V2000
11.2022 -2.4014 -5.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -0.9714 -4.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7512 -0.0506 -5.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8841 -0.8336 -3.9801 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6156 0.4964 -3.4691 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9090 1.3554 -4.5343 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6711 1.5625 -5.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5493 0.7452 -4.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9161 0.0454 -3.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2302 0.6009 -2.5591 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4396 -0.0036 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.2950 -1.6442 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3265 -0.9712 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -0.7849 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -0.2805 -0.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1899 -1.4520 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6607 0.1950 -1.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2465 -0.9135 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 -0.5096 -1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 0.6347 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 0.8349 -1.8179 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0292 1.5440 -3.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 1.3855 -3.5797 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9284 2.6133 -4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4451 1.2485 -2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5276 1.5138 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7902 0.5332 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 0.8726 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0001 -0.7319 0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1886 -1.7371 1.0672 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6067 -2.9559 0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 -3.9995 1.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8457 -5.1905 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 -4.8815 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 -4.6215 2.2250 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9984 -3.2758 2.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 -3.0040 3.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7238 -1.5666 4.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 -1.3945 4.5050 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4508 -0.0885 5.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0041 0.9148 4.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 2.2594 4.5688 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2252 2.5851 5.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 2.5558 4.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3810 2.7801 3.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 1.4331 5.6978 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9778 1.5463 7.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 0.0296 5.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6575 -0.2209 3.9410 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1343 -3.1846 3.8247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7615 -3.0162 5.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 -4.5754 3.2825 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8876 -4.6610 3.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2872 -4.8502 1.9871 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0154 -6.1967 1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1709 -4.3776 1.7589 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3262 -5.4214 2.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9366 -3.1380 2.2337 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3377 -3.4535 2.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7019 -1.9431 1.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3671 -0.7983 1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 2.7283 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 2.3505 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 1.6945 -0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0731 2.8117 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0952 1.0275 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5048 0.1128 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8536 2.1203 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 1.6261 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 0.9894 -0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5055 0.8322 -0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9467 -0.0671 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 2.2088 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 3.1848 -0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7186 0.3518 -2.2210 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0941 1.3230 -1.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1734 0.9907 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4006 2.0299 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8720 0.0013 -0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1433 -2.5021 -5.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3815 -2.7176 -5.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2531 -3.0311 -4.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5685 0.9658 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7433 2.3515 -4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6113 1.3517 -5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6532 0.0414 -5.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8722 1.5328 -5.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0176 1.6791 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8788 1.0663 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7041 -1.2530 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5894 -1.8202 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -1.7374 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6841 -3.3198 4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6006 -4.7361 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7952 -2.5898 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4043 2.5982 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0020 2.9180 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 0.9414 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 2.4983 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 1.7209 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.1234 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.0013 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4656 0.2328 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2862 2.1042 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 2.6127 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 3.5495 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8126 -0.6567 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6475 2.9852 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2360 1.7241 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5083 2.1264 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
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45128 1 0
44125 1 6
M END
PDB for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)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 11.202 -2.401 -5.125 0.00 0.00 C+0 HETATM 2 C UNK 0 11.011 -0.971 -4.727 0.00 0.00 C+0 HETATM 3 O UNK 0 11.751 -0.051 -5.048 0.00 0.00 O+0 HETATM 4 O UNK 0 9.884 -0.834 -3.980 0.00 0.00 O+0 HETATM 5 C UNK 0 9.616 0.496 -3.469 0.00 0.00 C+0 HETATM 6 C UNK 0 8.909 1.355 -4.534 0.00 0.00 C+0 HETATM 7 O UNK 0 9.671 1.563 -5.723 0.00 0.00 O+0 HETATM 8 C UNK 0 7.549 0.745 -4.903 0.00 0.00 C+0 HETATM 9 O UNK 0 6.916 0.045 -3.830 0.00 0.00 O+0 HETATM 10 C UNK 0 7.230 0.601 -2.559 0.00 0.00 C+0 HETATM 11 O UNK 0 6.440 -0.004 -1.528 0.00 0.00 O+0 HETATM 12 C UNK 0 5.043 0.295 -1.644 0.00 0.00 C+0 HETATM 13 C UNK 0 4.327 -0.971 -2.116 0.00 0.00 C+0 HETATM 14 C UNK 0 2.813 -0.785 -2.206 0.00 0.00 C+0 HETATM 15 C UNK 0 2.149 -0.281 -0.888 0.00 0.00 C+0 HETATM 16 C UNK 0 2.190 -1.452 0.127 0.00 0.00 C+0 HETATM 17 C UNK 0 0.661 0.195 -1.222 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.247 -0.914 -1.795 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.677 -0.510 -1.978 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.245 0.635 -1.547 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.740 0.835 -1.818 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.029 1.544 -3.157 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.517 1.385 -3.580 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.928 2.613 -4.415 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.682 0.134 -4.464 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.445 1.248 -2.346 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.920 2.022 -1.136 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.528 1.514 -0.659 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.790 0.533 0.503 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.850 0.873 1.683 0.00 0.00 O+0 HETATM 31 O UNK 0 -5.000 -0.732 0.063 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.189 -1.737 1.067 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.607 -2.956 0.590 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.698 -3.999 1.574 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.846 -5.191 1.116 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.449 -4.882 0.980 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.790 -4.622 2.225 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.998 -3.276 2.650 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.390 -3.004 3.925 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.724 -1.567 4.355 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.142 -1.395 4.505 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.451 -0.089 5.017 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.004 0.915 4.101 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.183 2.259 4.569 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.225 2.585 5.713 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.661 2.556 4.890 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.381 2.780 3.668 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.345 1.433 5.698 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.978 1.546 7.078 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.981 0.030 5.188 0.00 0.00 C+0 HETATM 51 O UNK 0 -5.657 -0.221 3.941 0.00 0.00 O+0 HETATM 52 C UNK 0 0.134 -3.185 3.825 0.00 0.00 C+0 HETATM 53 O UNK 0 0.762 -3.016 5.099 0.00 0.00 O+0 HETATM 54 C UNK 0 0.470 -4.575 3.283 0.00 0.00 C+0 HETATM 55 O UNK 0 1.888 -4.661 3.065 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.287 -4.850 1.987 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.015 -6.197 1.568 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.171 -4.378 1.759 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.326 -5.421 2.723 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.937 -3.138 2.234 0.00 0.00 C+0 HETATM 61 O UNK 0 -8.338 -3.454 2.301 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.702 -1.943 1.305 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.367 -0.798 1.862 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.733 2.728 -0.119 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.319 2.350 0.326 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.437 1.694 -0.778 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.073 2.812 -1.799 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.095 1.028 -0.116 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.505 0.113 1.075 0.00 0.00 C+0 HETATM 70 C UNK 0 0.854 2.120 0.452 0.00 0.00 C+0 HETATM 71 C UNK 0 2.255 1.626 0.821 0.00 0.00 C+0 HETATM 72 C UNK 0 2.943 0.989 -0.403 0.00 0.00 C+0 HETATM 73 C UNK 0 4.505 0.832 -0.279 0.00 0.00 C+0 HETATM 74 C UNK 0 4.947 -0.067 0.897 0.00 0.00 C+0 HETATM 75 C UNK 0 5.195 2.209 -0.016 0.00 0.00 C+0 HETATM 76 O UNK 0 4.864 3.185 -0.997 0.00 0.00 O+0 HETATM 77 C UNK 0 8.719 0.352 -2.221 0.00 0.00 C+0 HETATM 78 O UNK 0 9.094 1.323 -1.210 0.00 0.00 O+0 HETATM 79 C UNK 0 10.173 0.991 -0.452 0.00 0.00 C+0 HETATM 80 C UNK 0 10.401 2.030 0.602 0.00 0.00 C+0 HETATM 81 O UNK 0 10.872 0.001 -0.613 0.00 0.00 O+0 HETATM 82 H UNK 0 12.143 -2.502 -5.673 0.00 0.00 H+0 HETATM 83 H UNK 0 10.382 -2.718 -5.773 0.00 0.00 H+0 HETATM 84 H UNK 0 11.253 -3.031 -4.233 0.00 0.00 H+0 HETATM 85 H UNK 0 10.569 0.966 -3.195 0.00 0.00 H+0 HETATM 86 H UNK 0 8.743 2.352 -4.105 0.00 0.00 H+0 HETATM 87 H UNK 0 10.611 1.352 -5.539 0.00 0.00 H+0 HETATM 88 H UNK 0 7.653 0.041 -5.737 0.00 0.00 H+0 HETATM 89 H UNK 0 6.872 1.533 -5.254 0.00 0.00 H+0 HETATM 90 H UNK 0 7.018 1.679 -2.554 0.00 0.00 H+0 HETATM 91 H UNK 0 4.879 1.066 -2.410 0.00 0.00 H+0 HETATM 92 H UNK 0 4.704 -1.253 -3.107 0.00 0.00 H+0 HETATM 93 H UNK 0 4.589 -1.820 -1.476 0.00 0.00 H+0 HETATM 94 H UNK 0 2.366 -1.737 -2.516 0.00 0.00 H+0 HETATM 95 H UNK 0 2.611 -0.072 -3.016 0.00 0.00 H+0 HETATM 96 H UNK 0 1.314 -2.100 0.064 0.00 0.00 H+0 HETATM 97 H UNK 0 2.272 -1.119 1.163 0.00 0.00 H+0 HETATM 98 H UNK 0 3.035 -2.124 -0.040 0.00 0.00 H+0 HETATM 99 H UNK 0 0.805 0.895 -2.057 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.253 -1.804 -1.161 0.00 0.00 H+0 HETATM 101 H UNK 0 0.137 -1.227 -2.773 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.285 -1.248 -2.499 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.147 -0.175 -1.957 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.798 2.610 -3.065 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.371 1.163 -3.949 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.958 2.520 -4.778 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.278 2.731 -5.289 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.867 3.535 -3.827 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.080 0.210 -5.376 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.370 -0.773 -3.936 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.727 0.001 -4.766 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.555 0.194 -2.063 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.457 1.596 -2.590 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.656 1.952 -0.324 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.872 3.085 -1.404 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.658 -1.458 1.982 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.309 -3.636 2.531 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.176 -5.508 0.121 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.954 -6.050 1.787 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.163 -5.327 2.979 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.821 -3.687 4.668 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.234 -1.336 5.307 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.369 -0.870 3.591 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.954 0.018 5.987 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.888 2.891 3.721 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.249 3.655 5.944 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.201 2.311 5.438 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.461 2.041 6.630 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.725 3.497 5.448 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.073 2.139 2.993 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.431 1.572 5.629 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.690 1.130 7.598 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.326 -0.738 5.890 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.060 0.173 3.262 0.00 0.00 H+0 HETATM 135 H UNK 0 0.562 -2.429 3.154 0.00 0.00 H+0 HETATM 136 H UNK 0 1.684 -3.320 4.970 0.00 0.00 H+0 HETATM 137 H UNK 0 0.241 -5.342 4.033 0.00 0.00 H+0 HETATM 138 H UNK 0 2.016 -5.484 2.550 0.00 0.00 H+0 HETATM 139 H UNK 0 0.083 -4.195 1.189 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.617 -6.350 0.810 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.601 -4.736 0.815 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.287 -5.446 2.916 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.646 -2.886 3.261 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.795 -2.590 2.363 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.197 -2.131 0.344 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.886 -0.539 2.680 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.677 3.520 -0.876 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.258 3.176 0.735 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.825 3.252 0.711 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.434 1.689 1.186 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.418 2.458 -2.600 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.953 3.229 -2.293 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.590 3.667 -1.317 0.00 0.00 H+0 HETATM 154 H UNK 0 0.316 -0.487 1.458 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.315 -0.577 0.822 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.831 0.705 1.936 0.00 0.00 H+0 HETATM 157 H UNK 0 0.404 2.598 1.331 0.00 0.00 H+0 HETATM 158 H UNK 0 1.002 2.918 -0.282 0.00 0.00 H+0 HETATM 159 H UNK 0 2.207 0.941 1.672 0.00 0.00 H+0 HETATM 160 H UNK 0 2.815 2.498 1.171 0.00 0.00 H+0 HETATM 161 H UNK 0 2.813 1.721 -1.217 0.00 0.00 H+0 HETATM 162 H UNK 0 4.737 -1.123 0.731 0.00 0.00 H+0 HETATM 163 H UNK 0 6.029 0.001 1.064 0.00 0.00 H+0 HETATM 164 H UNK 0 4.466 0.233 1.834 0.00 0.00 H+0 HETATM 165 H UNK 0 6.286 2.104 -0.030 0.00 0.00 H+0 HETATM 166 H UNK 0 4.947 2.613 0.971 0.00 0.00 H+0 HETATM 167 H UNK 0 3.992 3.550 -0.765 0.00 0.00 H+0 HETATM 168 H UNK 0 8.813 -0.657 -1.795 0.00 0.00 H+0 HETATM 169 H UNK 0 10.648 2.985 0.133 0.00 0.00 H+0 HETATM 170 H UNK 0 11.236 1.724 1.238 0.00 0.00 H+0 HETATM 171 H UNK 0 9.508 2.126 1.226 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 2 5 CONECT 5 77 6 4 85 CONECT 6 5 8 7 86 CONECT 7 6 87 CONECT 8 6 9 88 89 CONECT 9 8 10 CONECT 10 77 9 11 90 CONECT 11 12 10 CONECT 12 11 13 73 91 CONECT 13 12 14 92 93 CONECT 14 15 13 94 95 CONECT 15 14 72 17 16 CONECT 16 15 96 97 98 CONECT 17 15 68 18 99 CONECT 18 17 19 100 101 CONECT 19 20 18 102 CONECT 20 19 66 21 CONECT 21 20 28 22 103 CONECT 22 21 23 104 105 CONECT 23 26 22 24 25 CONECT 24 23 106 107 108 CONECT 25 23 109 110 111 CONECT 26 27 23 112 113 CONECT 27 28 26 114 115 CONECT 28 64 21 27 29 CONECT 29 28 31 30 CONECT 30 29 CONECT 31 29 32 CONECT 32 62 33 31 116 CONECT 33 34 32 CONECT 34 58 33 35 117 CONECT 35 36 34 118 119 CONECT 36 37 35 CONECT 37 38 36 56 120 CONECT 38 39 37 CONECT 39 52 38 40 121 CONECT 40 41 39 122 123 CONECT 41 40 42 CONECT 42 50 43 41 124 CONECT 43 44 42 CONECT 44 46 43 45 125 CONECT 45 44 126 127 128 CONECT 46 48 44 47 129 CONECT 47 46 130 CONECT 48 50 46 49 131 CONECT 49 48 132 CONECT 50 42 48 51 133 CONECT 51 50 134 CONECT 52 54 39 53 135 CONECT 53 52 136 CONECT 54 56 52 55 137 CONECT 55 54 138 CONECT 56 54 57 37 139 CONECT 57 56 140 CONECT 58 60 34 59 141 CONECT 59 58 142 CONECT 60 62 58 61 143 CONECT 61 60 144 CONECT 62 32 60 63 145 CONECT 63 62 146 CONECT 64 65 28 147 148 CONECT 65 66 64 149 150 CONECT 66 68 20 65 67 CONECT 67 66 151 152 153 CONECT 68 70 17 66 69 CONECT 69 68 154 155 156 CONECT 70 71 68 157 158 CONECT 71 72 70 159 160 CONECT 72 15 71 161 73 CONECT 73 75 74 12 72 CONECT 74 73 162 163 164 CONECT 75 73 76 165 166 CONECT 76 75 167 CONECT 77 10 5 78 168 CONECT 78 79 77 CONECT 79 78 81 80 CONECT 80 79 169 170 171 CONECT 81 79 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 5 CONECT 86 6 CONECT 87 7 CONECT 88 8 CONECT 89 8 CONECT 90 10 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 14 CONECT 96 16 CONECT 97 16 CONECT 98 16 CONECT 99 17 CONECT 100 18 CONECT 101 18 CONECT 102 19 CONECT 103 21 CONECT 104 22 CONECT 105 22 CONECT 106 24 CONECT 107 24 CONECT 108 24 CONECT 109 25 CONECT 110 25 CONECT 111 25 CONECT 112 26 CONECT 113 26 CONECT 114 27 CONECT 115 27 CONECT 116 32 CONECT 117 34 CONECT 118 35 CONECT 119 35 CONECT 120 37 CONECT 121 39 CONECT 122 40 CONECT 123 40 CONECT 124 42 CONECT 125 44 CONECT 126 45 CONECT 127 45 CONECT 128 45 CONECT 129 46 CONECT 130 47 CONECT 131 48 CONECT 132 49 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 53 CONECT 137 54 CONECT 138 55 CONECT 139 56 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 65 CONECT 150 65 CONECT 151 67 CONECT 152 67 CONECT 153 67 CONECT 154 69 CONECT 155 69 CONECT 156 69 CONECT 157 70 CONECT 158 70 CONECT 159 71 CONECT 160 71 CONECT 161 72 CONECT 162 74 CONECT 163 74 CONECT 164 74 CONECT 165 75 CONECT 166 75 CONECT 167 76 CONECT 168 77 CONECT 169 80 CONECT 170 80 CONECT 171 80 MASTER 0 0 0 0 0 0 0 0 171 0 358 0 END 3D PDB for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)SMILES for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] INCHI for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)InChI=1S/C57H90O24/c1-25-36(62)39(65)42(68)47(75-25)73-22-31-37(63)40(66)43(69)48(78-31)74-23-32-38(64)41(67)44(70)49(79-32)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-58)33(53)12-15-56(34,9)55(28,8)17-19-57)80-50-46(77-27(3)60)45(76-26(2)59)30(61)21-72-50/h10,25,29-50,58,61-70H,11-24H2,1-9H3/t25-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46-,47+,48-,49+,50+,53+,54+,55-,56-,57+/m1/s1 Structure for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+)
3D Structure for NP0036185 (3-O-[2,3-di-O-acetyl-alpha-L-arabinopyranosyl]hederagenin 28-O-alpha-L-rh+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H90O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1159.3230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1158.58220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-3,4-bis(acetyloxy)-5-hydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C4[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[C@@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H90O24/c1-25-36(62)39(65)42(68)47(75-25)73-22-31-37(63)40(66)43(69)48(78-31)74-23-32-38(64)41(67)44(70)49(79-32)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-58)33(53)12-15-56(34,9)55(28,8)17-19-57)80-50-46(77-27(3)60)45(76-26(2)59)30(61)21-72-50/h10,25,29-50,58,61-70H,11-24H2,1-9H3/t25-,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46-,47+,48-,49+,50+,53+,54+,55-,56-,57+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PEBPTGPQTUEVSX-KAAJXIDBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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