Showing NP-Card for agrostemmoside D (NP0039260)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:44:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039260 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | agrostemmoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agrostemmoside D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. agrostemmoside D is found in Agrostemma gracilis. agrostemmoside D was first documented in 2010 (Koz, O.,et al.). Based on a literature review very few articles have been published on Agrostemmoside D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039260 (agrostemmoside D)
Mrv1652306202123443D
179188 0 0 0 0 999 V2000
5.4502 6.1364 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 4.6158 -2.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5064 4.0287 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 3.9666 -3.9736 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6467 4.0140 -4.4773 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6568 3.2393 -3.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4004 1.8793 -4.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 1.7438 -5.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 0.8378 -3.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.4823 -4.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8692 -1.3583 -2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -2.7338 -3.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7823 -3.5344 -1.9332 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7702 -3.2558 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 -4.0510 -1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2726 -4.7110 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.5691 -4.8050 3.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -6.3642 3.1139 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8982 -6.6929 1.9922 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2992 -2.3773 -5.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1569 -0.1826 -6.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 3.0915 -2.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0065 4.3550 -1.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2442 2.6180 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 1.8620 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 1.2591 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3551 1.5283 0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5366 0.5462 1.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3975 -0.9340 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 0.6447 3.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.3429 6.3646 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.4024 2.9508 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 4.1864 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 2.9174 -3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 4.4633 -4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 3.6090 -5.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7311 -3.2268 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7411 -4.8278 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7622 1.6123 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0039260 (agrostemmoside D)
RDKit 3D
179188 0 0 0 0 0 0 0 0999 V2000
5.4502 6.1364 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 4.6158 -2.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5064 4.0287 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 3.9666 -3.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 4.0140 -4.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 3.2393 -3.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4004 1.8793 -4.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 1.7438 -5.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 0.8378 -3.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.4823 -4.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8692 -1.3583 -2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -2.7338 -3.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7823 -3.5344 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -3.2558 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 -4.0510 -1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4661 -3.1846 -1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -3.8566 -1.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7784 -2.8728 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5707 -2.5899 -3.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -1.4092 -3.8499 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5107 -0.2457 -3.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8123 0.8037 -5.5334 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2726 -4.7110 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 -5.7705 0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 -5.4291 1.6377 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9849 -4.4000 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 -3.9916 2.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6926 -2.8182 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -1.7755 1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5691 -4.8050 3.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2992 -2.3773 -5.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2469 -2.7928 -6.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -0.8875 -5.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.2381 3.0915 -2.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0065 4.3550 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 2.6180 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 1.8620 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 1.2591 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 1.5283 0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5366 0.5462 1.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.0653 0.6447 3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4406 0.5425 4.2309 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.5866 0.5549 6.3366 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.3429 6.3646 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4457 -7.0620 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -7.9775 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 -3.1851 -4.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -4.7598 -5.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -2.5681 -6.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 -2.0984 -7.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 -0.6737 -5.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 0.5510 -6.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 2.3082 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3388 5.2220 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 4.2660 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 1.6123 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 0.1882 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 1.6393 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 2.4963 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5673 -1.1528 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 0.1869 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 1.7004 3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -1.0947 4.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 0.1765 5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0838 1.4877 6.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1046 0.0249 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1980 5.1168 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5429 5.7596 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
71 72 1 0
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71 69 1 0
69 67 1 0
62 63 1 0
73 74 1 1
57 79 1 0
10 50 1 0
50 48 1 0
48 46 1 0
46 12 1 0
12 11 1 0
11 10 1 0
46 47 1 0
48 49 1 0
50 51 1 0
73 75 1 0
13 14 1 0
58 59 1 6
54 81 1 0
81 82 1 1
58 57 1 0
79 80 1 6
54 52 1 0
81 83 1 0
83 84 1 0
84 6 1 0
15 33 1 0
33 31 1 0
31 29 1 0
29 17 1 0
17 16 1 0
16 15 1 0
29 30 1 0
31 32 1 0
76 58 1 0
18 19 1 0
76 77 1 0
33 34 1 0
77 78 1 0
57 56 1 0
52 6 1 0
79 81 1 0
54 55 2 0
55 56 1 0
6 7 1 6
76 73 1 0
52 53 1 0
35 44 1 0
44 42 1 0
42 40 1 0
40 37 1 0
37 36 1 0
36 35 1 0
40 41 1 0
42 43 1 0
6 5 1 0
38 39 1 0
5 4 1 0
44 45 1 0
4 2 1 0
2 53 1 0
58 60 1 0
60 61 1 0
61 62 1 0
2 1 1 6
62 73 1 0
20 27 1 0
27 25 1 0
25 23 1 0
23 22 1 0
22 21 1 0
21 20 1 0
23 24 1 0
2 3 1 0
27 28 1 0
78 79 1 0
25 26 1 0
7 9 1 0
7 8 2 0
67 66 1 0
84 85 1 0
64 63 1 0
12 13 1 0
10 9 1 0
17 18 1 0
15 14 1 0
37 38 1 0
35 34 1 0
20 19 1 0
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67153 1 1
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57141 1 1
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72158 1 0
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49132 1 0
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13 98 1 0
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12 97 1 6
15100 1 6
29113 1 1
30114 1 0
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32116 1 0
33117 1 1
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38120 1 0
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23107 1 6
24108 1 0
25109 1 1
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22105 1 0
22106 1 0
28112 1 0
26110 1 0
85179 1 0
M END
3D SDF for NP0039260 (agrostemmoside D)
Mrv1652306202123443D
179188 0 0 0 0 999 V2000
5.4502 6.1364 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 4.6158 -2.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5064 4.0287 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 3.9666 -3.9736 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6467 4.0140 -4.4773 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6568 3.2393 -3.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4004 1.8793 -4.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 1.7438 -5.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 0.8378 -3.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.4823 -4.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8692 -1.3583 -2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -2.7338 -3.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7823 -3.5344 -1.9332 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7702 -3.2558 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 -4.0510 -1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4661 -3.1846 -1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -3.8566 -1.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7784 -2.8728 -2.2333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5707 -2.5899 -3.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -1.4092 -3.8499 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5107 -0.2457 -3.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 0.1819 -4.3180 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8123 0.8037 -5.5334 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5850 2.2066 -5.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4497 0.1466 -5.7904 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1032 0.2329 -7.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 -1.3172 -5.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1722 -1.8909 -5.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -4.4074 -0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4107 -5.1090 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 -5.3696 0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5070 -5.8163 1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 -4.7110 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 -5.7705 0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 -5.4291 1.6377 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9849 -4.4000 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 -3.9916 2.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6926 -2.8182 1.7713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8166 -1.7755 1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -5.1620 2.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5691 -4.8050 3.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -6.3642 3.1139 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7304 -7.4927 3.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -6.6929 1.9922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0395 -7.7622 2.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -3.2385 -4.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2174 -4.6047 -4.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -2.3773 -5.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2469 -2.7928 -6.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -0.8875 -5.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1569 -0.1826 -6.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 3.0915 -2.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0065 4.3550 -1.6772 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2442 2.6180 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 1.8620 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 1.2591 1.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3551 1.5283 0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5366 0.5462 1.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3975 -0.9340 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 0.6447 3.3372 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0166 -0.0038 4.3406 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4406 0.5425 4.2309 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2719 -0.1820 5.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 0.5549 6.3366 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4177 0.8377 7.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7166 1.5607 8.2967 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6480 0.7694 9.2138 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9997 1.5447 10.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 0.3772 8.4530 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7174 -0.4807 9.2799 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 -0.3245 7.1464 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7643 -0.5896 6.4129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0316 0.4255 2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3656 1.2240 2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 -1.0308 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 1.0782 1.7783 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5054 1.1495 0.3164 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6289 2.0817 -0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1111 1.7565 -0.5084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1082 0.4536 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 2.9796 -1.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6056 4.3051 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 3.2830 -2.6059 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2864 3.9659 -3.5313 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4179 5.3420 -3.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5734 6.6097 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 6.6112 -3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3429 6.3646 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6966 4.4974 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4024 2.9508 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3935 4.1864 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4116 2.9174 -3.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 4.4633 -4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 3.6090 -5.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 5.0658 -4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5506 -0.4994 -4.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5109 -2.8141 -3.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -3.2268 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 -4.6145 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 -4.8278 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 -4.6657 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -1.9515 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 -3.3230 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8669 -1.4784 -3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1413 0.9156 -3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 -0.6708 -4.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 0.7394 -6.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2321 2.2996 -4.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 0.6768 -5.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1104 1.1861 -7.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1829 -1.8866 -5.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0156 -1.6515 -6.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -3.5902 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 -5.5543 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0784 -6.2736 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -6.4191 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 -3.9538 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -5.1164 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2551 -3.6266 3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 -2.4112 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 -3.1159 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -2.1894 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4315 -5.4503 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9745 -5.6426 4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -6.1685 4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 -8.2550 3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 -7.0620 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4898 -7.9775 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5377 -3.1851 -4.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -4.7598 -5.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 -2.5681 -6.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 -2.0984 -7.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 -0.6737 -5.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 0.5510 -6.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0098 2.3082 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3388 5.2220 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 4.2660 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 1.6123 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0856 0.1882 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 1.6393 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2168 2.4963 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 -1.6318 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 -1.2405 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5673 -1.1528 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 0.1869 3.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0498 1.7004 3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -1.0947 4.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6320 0.1765 5.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 1.6081 4.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 1.4877 6.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7732 1.7659 8.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1443 2.5381 8.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 -0.1347 9.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7018 1.0316 10.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5338 1.2623 8.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4051 -0.8383 8.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1041 -1.3010 7.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4612 -0.9184 5.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 1.0975 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 2.2949 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 0.8902 3.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7150 -1.1332 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -1.3717 3.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 -1.7366 2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9609 2.1307 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 1.5515 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5601 0.1589 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 2.0703 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 3.0958 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6072 -0.3256 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1046 0.0249 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 0.6020 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 5.1168 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4287 4.6592 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 4.2212 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 3.9057 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 2.3763 -3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 3.9734 -4.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 5.7596 -3.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
71 72 1 0 0 0 0
66 65 1 0 0 0 0
69 70 1 0 0 0 0
65 64 1 0 0 0 0
67 68 1 0 0 0 0
64 71 1 0 0 0 0
71 69 1 0 0 0 0
69 67 1 0 0 0 0
62 63 1 0 0 0 0
73 74 1 1 0 0 0
57 79 1 0 0 0 0
10 50 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
73 75 1 0 0 0 0
13 14 1 0 0 0 0
58 59 1 6 0 0 0
54 81 1 0 0 0 0
81 82 1 1 0 0 0
58 57 1 0 0 0 0
79 80 1 6 0 0 0
54 52 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 6 1 0 0 0 0
15 33 1 0 0 0 0
33 31 1 0 0 0 0
31 29 1 0 0 0 0
29 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
76 58 1 0 0 0 0
18 19 1 0 0 0 0
76 77 1 0 0 0 0
33 34 1 0 0 0 0
77 78 1 0 0 0 0
57 56 1 0 0 0 0
52 6 1 0 0 0 0
79 81 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
6 7 1 6 0 0 0
76 73 1 0 0 0 0
52 53 1 0 0 0 0
35 44 1 0 0 0 0
44 42 1 0 0 0 0
42 40 1 0 0 0 0
40 37 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
6 5 1 0 0 0 0
38 39 1 0 0 0 0
5 4 1 0 0 0 0
44 45 1 0 0 0 0
4 2 1 0 0 0 0
2 53 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
2 1 1 6 0 0 0
62 73 1 0 0 0 0
20 27 1 0 0 0 0
27 25 1 0 0 0 0
25 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
23 24 1 0 0 0 0
2 3 1 0 0 0 0
27 28 1 0 0 0 0
78 79 1 0 0 0 0
25 26 1 0 0 0 0
7 9 1 0 0 0 0
7 8 2 0 0 0 0
67 66 1 0 0 0 0
84 85 1 0 0 0 0
64 63 1 0 0 0 0
12 13 1 0 0 0 0
10 9 1 0 0 0 0
17 18 1 0 0 0 0
15 14 1 0 0 0 0
37 38 1 0 0 0 0
35 34 1 0 0 0 0
20 19 1 0 0 0 0
64150 1 6 0 0 0
67153 1 1 0 0 0
68154 1 0 0 0 0
69155 1 6 0 0 0
71157 1 1 0 0 0
66151 1 0 0 0 0
66152 1 0 0 0 0
77166 1 0 0 0 0
77167 1 0 0 0 0
78168 1 0 0 0 0
78169 1 0 0 0 0
57141 1 1 0 0 0
55138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
82173 1 0 0 0 0
82174 1 0 0 0 0
82175 1 0 0 0 0
80170 1 0 0 0 0
80171 1 0 0 0 0
80172 1 0 0 0 0
76165 1 1 0 0 0
60145 1 0 0 0 0
60146 1 0 0 0 0
61147 1 0 0 0 0
61148 1 0 0 0 0
62149 1 1 0 0 0
74159 1 0 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
75162 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
59144 1 0 0 0 0
83176 1 0 0 0 0
83177 1 0 0 0 0
84178 1 6 0 0 0
52135 1 6 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
53136 1 0 0 0 0
53137 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
72158 1 0 0 0 0
70156 1 0 0 0 0
10 96 1 6 0 0 0
46129 1 1 0 0 0
47130 1 0 0 0 0
48131 1 6 0 0 0
49132 1 0 0 0 0
50133 1 1 0 0 0
51134 1 0 0 0 0
13 98 1 0 0 0 0
13 99 1 0 0 0 0
12 97 1 6 0 0 0
15100 1 6 0 0 0
29113 1 1 0 0 0
30114 1 0 0 0 0
31115 1 6 0 0 0
32116 1 0 0 0 0
33117 1 1 0 0 0
18102 1 0 0 0 0
18103 1 0 0 0 0
17101 1 6 0 0 0
35118 1 1 0 0 0
40123 1 6 0 0 0
41124 1 0 0 0 0
42125 1 1 0 0 0
43126 1 0 0 0 0
44127 1 6 0 0 0
38120 1 0 0 0 0
38121 1 0 0 0 0
37119 1 1 0 0 0
39122 1 0 0 0 0
45128 1 0 0 0 0
20104 1 1 0 0 0
23107 1 6 0 0 0
24108 1 0 0 0 0
25109 1 1 0 0 0
27111 1 6 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
28112 1 0 0 0 0
26110 1 0 0 0 0
85179 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039260
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC(=O)[C@]45C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C4=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([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/C58H94O27/c1-53(2)14-15-58(24(16-53)23-8-9-31-55(5)12-11-33(83-48-43(72)35(64)26(61)20-77-48)54(3,4)30(55)10-13-56(31,6)57(23,7)17-32(58)62)52(75)85-50-45(74)40(69)37(66)28(81-50)22-79-51-46(84-49-44(73)39(68)36(65)27(18-59)80-49)41(70)38(67)29(82-51)21-78-47-42(71)34(63)25(60)19-76-47/h8,24-51,59-74H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1
> <INCHI_KEY>
VLSLJGDFFHAYFH-AOAKPWDJSA-N
> <FORMULA>
C58H94O27
> <MOLECULAR_WEIGHT>
1223.363
> <EXACT_MASS>
1222.598247767
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
125.40671641759783
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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>
0.08
> <JCHEM_LOGP>
-2.7267184256666663
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.08313873323131
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673411423209496
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726844710227855
> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001
> <JCHEM_REFRACTIVITY>
285.2994000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039260 (agrostemmoside D)
RDKit 3D
179188 0 0 0 0 0 0 0 0999 V2000
5.4502 6.1364 -2.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 4.6158 -2.5759 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5064 4.0287 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0880 3.9666 -3.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 4.0140 -4.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6568 3.2393 -3.5531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4004 1.8793 -4.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7338 1.7438 -5.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9927 0.8378 -3.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.4823 -4.0513 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8692 -1.3583 -2.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -2.7338 -3.2257 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7823 -3.5344 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -3.2558 -0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5905 -4.0510 -1.1162 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4661 -3.1846 -1.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -3.8566 -1.6907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7784 -2.8728 -2.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5707 -2.5899 -3.6237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -1.4092 -3.8499 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5107 -0.2457 -3.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 0.1819 -4.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 0.8037 -5.5334 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5850 2.2066 -5.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4497 0.1466 -5.7904 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1032 0.2329 -7.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 -1.3172 -5.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1722 -1.8909 -5.6549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -4.4074 -0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4107 -5.1090 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 -5.3696 0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5070 -5.8163 1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 -4.7110 0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2084 -5.7705 0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 -5.4291 1.6377 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9849 -4.4000 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8658 -3.9916 2.3021 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6926 -2.8182 1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8166 -1.7755 1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7556 -5.1620 2.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5691 -4.8050 3.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -6.3642 3.1139 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7304 -7.4927 3.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 -6.6929 1.9922 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0395 -7.7622 2.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -3.2385 -4.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2174 -4.6047 -4.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2992 -2.3773 -5.5821 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2469 -2.7928 -6.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -0.8875 -5.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1569 -0.1826 -6.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2381 3.0915 -2.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0065 4.3550 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 2.6180 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7026 1.8620 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8769 1.2591 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 1.5283 0.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5366 0.5462 1.8564 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3975 -0.9340 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 0.6447 3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 -0.0038 4.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4406 0.5425 4.2309 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0039260 (agrostemmoside D)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 5.450 6.136 -2.717 0.00 0.00 C+0 HETATM 2 C UNK 0 5.247 4.616 -2.576 0.00 0.00 C+0 HETATM 3 C UNK 0 6.506 4.029 -1.909 0.00 0.00 C+0 HETATM 4 C UNK 0 5.088 3.967 -3.974 0.00 0.00 C+0 HETATM 5 C UNK 0 3.647 4.014 -4.477 0.00 0.00 C+0 HETATM 6 C UNK 0 2.657 3.239 -3.553 0.00 0.00 C+0 HETATM 7 C UNK 0 2.400 1.879 -4.229 0.00 0.00 C+0 HETATM 8 O UNK 0 1.734 1.744 -5.253 0.00 0.00 O+0 HETATM 9 O UNK 0 2.993 0.838 -3.607 0.00 0.00 O+0 HETATM 10 C UNK 0 2.623 -0.482 -4.051 0.00 0.00 C+0 HETATM 11 O UNK 0 2.869 -1.358 -2.949 0.00 0.00 O+0 HETATM 12 C UNK 0 2.563 -2.734 -3.226 0.00 0.00 C+0 HETATM 13 C UNK 0 2.782 -3.534 -1.933 0.00 0.00 C+0 HETATM 14 O UNK 0 1.770 -3.256 -0.957 0.00 0.00 O+0 HETATM 15 C UNK 0 0.591 -4.051 -1.116 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.466 -3.185 -1.542 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.727 -3.857 -1.691 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.778 -2.873 -2.233 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.571 -2.590 -3.624 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.799 -1.409 -3.850 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.511 -0.246 -3.386 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.505 0.182 -4.318 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.812 0.804 -5.533 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.585 2.207 -5.315 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.450 0.147 -5.790 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.103 0.233 -7.181 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.459 -1.317 -5.361 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.172 -1.891 -5.655 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.168 -4.407 -0.330 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.411 -5.109 -0.422 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.106 -5.370 0.194 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.507 -5.816 1.503 0.00 0.00 O+0 HETATM 33 C UNK 0 0.273 -4.711 0.249 0.00 0.00 C+0 HETATM 34 O UNK 0 1.208 -5.771 0.564 0.00 0.00 O+0 HETATM 35 C UNK 0 2.094 -5.429 1.638 0.00 0.00 C+0 HETATM 36 O UNK 0 2.985 -4.400 1.242 0.00 0.00 O+0 HETATM 37 C UNK 0 3.866 -3.992 2.302 0.00 0.00 C+0 HETATM 38 C UNK 0 4.693 -2.818 1.771 0.00 0.00 C+0 HETATM 39 O UNK 0 3.817 -1.776 1.339 0.00 0.00 O+0 HETATM 40 C UNK 0 4.756 -5.162 2.738 0.00 0.00 C+0 HETATM 41 O UNK 0 5.569 -4.805 3.855 0.00 0.00 O+0 HETATM 42 C UNK 0 3.883 -6.364 3.114 0.00 0.00 C+0 HETATM 43 O UNK 0 4.730 -7.493 3.380 0.00 0.00 O+0 HETATM 44 C UNK 0 2.898 -6.693 1.992 0.00 0.00 C+0 HETATM 45 O UNK 0 2.039 -7.762 2.418 0.00 0.00 O+0 HETATM 46 C UNK 0 3.489 -3.239 -4.335 0.00 0.00 C+0 HETATM 47 O UNK 0 3.217 -4.605 -4.660 0.00 0.00 O+0 HETATM 48 C UNK 0 3.299 -2.377 -5.582 0.00 0.00 C+0 HETATM 49 O UNK 0 4.247 -2.793 -6.583 0.00 0.00 O+0 HETATM 50 C UNK 0 3.473 -0.888 -5.279 0.00 0.00 C+0 HETATM 51 O UNK 0 3.157 -0.183 -6.495 0.00 0.00 O+0 HETATM 52 C UNK 0 3.238 3.091 -2.116 0.00 0.00 C+0 HETATM 53 C UNK 0 4.006 4.355 -1.677 0.00 0.00 C+0 HETATM 54 C UNK 0 2.244 2.618 -1.060 0.00 0.00 C+0 HETATM 55 C UNK 0 2.703 1.862 -0.040 0.00 0.00 C+0 HETATM 56 C UNK 0 1.877 1.259 1.061 0.00 0.00 C+0 HETATM 57 C UNK 0 0.355 1.528 0.978 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.537 0.546 1.856 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.398 -0.934 1.416 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.065 0.645 3.337 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.017 -0.004 4.341 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.441 0.543 4.231 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.272 -0.182 5.148 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.587 0.555 6.337 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.418 0.838 7.101 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.717 1.561 8.297 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.648 0.769 9.214 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.000 1.545 10.360 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.915 0.377 8.453 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.717 -0.481 9.280 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.557 -0.325 7.146 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.764 -0.590 6.413 0.00 0.00 O+0 HETATM 73 C UNK 0 -3.032 0.426 2.789 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.366 1.224 2.778 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.411 -1.031 2.446 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.016 1.078 1.778 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.505 1.149 0.316 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.629 2.082 -0.529 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.111 1.757 -0.508 0.00 0.00 C+0 HETATM 80 C UNK 0 0.108 0.454 -1.340 0.00 0.00 C+0 HETATM 81 C UNK 0 0.760 2.980 -1.151 0.00 0.00 C+0 HETATM 82 C UNK 0 0.606 4.305 -0.343 0.00 0.00 C+0 HETATM 83 C UNK 0 0.275 3.283 -2.606 0.00 0.00 C+0 HETATM 84 C UNK 0 1.286 3.966 -3.531 0.00 0.00 C+0 HETATM 85 O UNK 0 1.418 5.342 -3.178 0.00 0.00 O+0 HETATM 86 H UNK 0 5.573 6.610 -1.736 0.00 0.00 H+0 HETATM 87 H UNK 0 4.595 6.611 -3.209 0.00 0.00 H+0 HETATM 88 H UNK 0 6.343 6.365 -3.310 0.00 0.00 H+0 HETATM 89 H UNK 0 6.697 4.497 -0.937 0.00 0.00 H+0 HETATM 90 H UNK 0 6.402 2.951 -1.742 0.00 0.00 H+0 HETATM 91 H UNK 0 7.394 4.186 -2.533 0.00 0.00 H+0 HETATM 92 H UNK 0 5.412 2.917 -3.950 0.00 0.00 H+0 HETATM 93 H UNK 0 5.745 4.463 -4.699 0.00 0.00 H+0 HETATM 94 H UNK 0 3.624 3.609 -5.497 0.00 0.00 H+0 HETATM 95 H UNK 0 3.357 5.066 -4.579 0.00 0.00 H+0 HETATM 96 H UNK 0 1.551 -0.499 -4.275 0.00 0.00 H+0 HETATM 97 H UNK 0 1.511 -2.814 -3.523 0.00 0.00 H+0 HETATM 98 H UNK 0 3.731 -3.227 -1.479 0.00 0.00 H+0 HETATM 99 H UNK 0 2.845 -4.614 -2.107 0.00 0.00 H+0 HETATM 100 H UNK 0 0.741 -4.828 -1.877 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.609 -4.666 -2.424 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.799 -1.952 -1.640 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.775 -3.323 -2.176 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.867 -1.478 -3.284 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.141 0.916 -3.813 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.131 -0.671 -4.605 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.465 0.739 -6.410 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.232 2.300 -4.410 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.654 0.677 -5.255 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.110 1.186 -7.398 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.183 -1.887 -5.957 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.016 -1.652 -6.593 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.309 -3.590 0.389 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.520 -5.554 0.443 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.078 -6.274 -0.428 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.806 -6.419 1.814 0.00 0.00 H+0 HETATM 117 H UNK 0 0.276 -3.954 1.045 0.00 0.00 H+0 HETATM 118 H UNK 0 1.488 -5.116 2.499 0.00 0.00 H+0 HETATM 119 H UNK 0 3.255 -3.627 3.139 0.00 0.00 H+0 HETATM 120 H UNK 0 5.355 -2.411 2.540 0.00 0.00 H+0 HETATM 121 H UNK 0 5.295 -3.116 0.906 0.00 0.00 H+0 HETATM 122 H UNK 0 3.190 -2.189 0.708 0.00 0.00 H+0 HETATM 123 H UNK 0 5.431 -5.450 1.923 0.00 0.00 H+0 HETATM 124 H UNK 0 5.974 -5.643 4.160 0.00 0.00 H+0 HETATM 125 H UNK 0 3.348 -6.168 4.052 0.00 0.00 H+0 HETATM 126 H UNK 0 4.124 -8.255 3.473 0.00 0.00 H+0 HETATM 127 H UNK 0 3.446 -7.062 1.116 0.00 0.00 H+0 HETATM 128 H UNK 0 1.490 -7.978 1.640 0.00 0.00 H+0 HETATM 129 H UNK 0 4.538 -3.185 -4.015 0.00 0.00 H+0 HETATM 130 H UNK 0 3.685 -4.760 -5.507 0.00 0.00 H+0 HETATM 131 H UNK 0 2.316 -2.568 -6.026 0.00 0.00 H+0 HETATM 132 H UNK 0 4.202 -2.098 -7.273 0.00 0.00 H+0 HETATM 133 H UNK 0 4.529 -0.674 -5.077 0.00 0.00 H+0 HETATM 134 H UNK 0 2.541 0.551 -6.283 0.00 0.00 H+0 HETATM 135 H UNK 0 4.010 2.308 -2.155 0.00 0.00 H+0 HETATM 136 H UNK 0 3.339 5.222 -1.697 0.00 0.00 H+0 HETATM 137 H UNK 0 4.323 4.266 -0.629 0.00 0.00 H+0 HETATM 138 H UNK 0 3.762 1.612 0.012 0.00 0.00 H+0 HETATM 139 H UNK 0 2.086 0.188 1.057 0.00 0.00 H+0 HETATM 140 H UNK 0 2.258 1.639 2.016 0.00 0.00 H+0 HETATM 141 H UNK 0 0.217 2.496 1.477 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.468 -1.632 2.253 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.167 -1.240 0.706 0.00 0.00 H+0 HETATM 144 H UNK 0 0.567 -1.153 0.955 0.00 0.00 H+0 HETATM 145 H UNK 0 0.925 0.187 3.452 0.00 0.00 H+0 HETATM 146 H UNK 0 0.050 1.700 3.617 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.020 -1.095 4.244 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.632 0.177 5.352 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.417 1.608 4.502 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.084 1.488 6.038 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.773 1.766 8.814 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.144 2.538 8.040 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.140 -0.135 9.572 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.702 1.032 10.809 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.534 1.262 8.259 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.405 -0.838 8.682 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.104 -1.301 7.359 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.461 -0.918 5.542 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.911 1.097 1.837 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.188 2.295 2.926 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.040 0.890 3.575 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.715 -1.133 1.400 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.258 -1.372 3.053 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.601 -1.737 2.634 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.961 2.131 2.105 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.523 1.552 0.272 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.560 0.159 -0.141 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.006 2.070 -1.559 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.803 3.096 -0.156 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.607 -0.326 -1.083 0.00 0.00 H+0 HETATM 171 H UNK 0 1.105 0.025 -1.210 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.027 0.602 -2.410 0.00 0.00 H+0 HETATM 173 H UNK 0 1.198 5.117 -0.774 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.429 4.659 -0.322 0.00 0.00 H+0 HETATM 175 H UNK 0 0.952 4.221 0.692 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.629 3.906 -2.554 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.045 2.376 -3.119 0.00 0.00 H+0 HETATM 178 H UNK 0 0.862 3.973 -4.544 0.00 0.00 H+0 HETATM 179 H UNK 0 0.543 5.760 -3.262 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 4 53 1 3 CONECT 3 2 89 90 91 CONECT 4 5 2 92 93 CONECT 5 6 4 94 95 CONECT 6 84 52 7 5 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 10 CONECT 10 50 11 9 96 CONECT 11 12 10 CONECT 12 46 11 13 97 CONECT 13 14 12 98 99 CONECT 14 13 15 CONECT 15 33 16 14 100 CONECT 16 17 15 CONECT 17 29 16 18 101 CONECT 18 19 17 102 103 CONECT 19 18 20 CONECT 20 27 21 19 104 CONECT 21 22 20 CONECT 22 23 21 105 106 CONECT 23 25 22 24 107 CONECT 24 23 108 CONECT 25 27 23 26 109 CONECT 26 25 110 CONECT 27 20 25 28 111 CONECT 28 27 112 CONECT 29 31 17 30 113 CONECT 30 29 114 CONECT 31 33 29 32 115 CONECT 32 31 116 CONECT 33 15 31 34 117 CONECT 34 33 35 CONECT 35 44 36 34 118 CONECT 36 37 35 CONECT 37 40 36 38 119 CONECT 38 39 37 120 121 CONECT 39 38 122 CONECT 40 42 37 41 123 CONECT 41 40 124 CONECT 42 44 40 43 125 CONECT 43 42 126 CONECT 44 35 42 45 127 CONECT 45 44 128 CONECT 46 48 12 47 129 CONECT 47 46 130 CONECT 48 50 46 49 131 CONECT 49 48 132 CONECT 50 10 48 51 133 CONECT 51 50 134 CONECT 52 54 6 53 135 CONECT 53 52 2 136 137 CONECT 54 81 52 55 CONECT 55 54 56 138 CONECT 56 57 55 139 140 CONECT 57 79 58 56 141 CONECT 58 59 57 76 60 CONECT 59 58 142 143 144 CONECT 60 58 61 145 146 CONECT 61 60 62 147 148 CONECT 62 63 61 73 149 CONECT 63 62 64 CONECT 64 65 71 63 150 CONECT 65 66 64 CONECT 66 65 67 151 152 CONECT 67 68 69 66 153 CONECT 68 67 154 CONECT 69 70 71 67 155 CONECT 70 69 156 CONECT 71 72 64 69 157 CONECT 72 71 158 CONECT 73 74 75 76 62 CONECT 74 73 159 160 161 CONECT 75 73 162 163 164 CONECT 76 58 77 73 165 CONECT 77 76 78 166 167 CONECT 78 77 79 168 169 CONECT 79 57 80 81 78 CONECT 80 79 170 171 172 CONECT 81 54 82 83 79 CONECT 82 81 173 174 175 CONECT 83 81 84 176 177 CONECT 84 83 6 85 178 CONECT 85 84 179 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 3 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 10 CONECT 97 12 CONECT 98 13 CONECT 99 13 CONECT 100 15 CONECT 101 17 CONECT 102 18 CONECT 103 18 CONECT 104 20 CONECT 105 22 CONECT 106 22 CONECT 107 23 CONECT 108 24 CONECT 109 25 CONECT 110 26 CONECT 111 27 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 31 CONECT 116 32 CONECT 117 33 CONECT 118 35 CONECT 119 37 CONECT 120 38 CONECT 121 38 CONECT 122 39 CONECT 123 40 CONECT 124 41 CONECT 125 42 CONECT 126 43 CONECT 127 44 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 53 CONECT 138 55 CONECT 139 56 CONECT 140 56 CONECT 141 57 CONECT 142 59 CONECT 143 59 CONECT 144 59 CONECT 145 60 CONECT 146 60 CONECT 147 61 CONECT 148 61 CONECT 149 62 CONECT 150 64 CONECT 151 66 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 74 CONECT 160 74 CONECT 161 74 CONECT 162 75 CONECT 163 75 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 77 CONECT 168 78 CONECT 169 78 CONECT 170 80 CONECT 171 80 CONECT 172 80 CONECT 173 82 CONECT 174 82 CONECT 175 82 CONECT 176 83 CONECT 177 83 CONECT 178 84 CONECT 179 85 MASTER 0 0 0 0 0 0 0 0 179 0 376 0 END SMILES for NP0039260 (agrostemmoside D)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC(=O)[C@]45C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C4=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0039260 (agrostemmoside D)InChI=1S/C58H94O27/c1-53(2)14-15-58(24(16-53)23-8-9-31-55(5)12-11-33(83-48-43(72)35(64)26(61)20-77-48)54(3,4)30(55)10-13-56(31,6)57(23,7)17-32(58)62)52(75)85-50-45(74)40(69)37(66)28(81-50)22-79-51-46(84-49-44(73)39(68)36(65)27(18-59)80-49)41(70)38(67)29(82-51)21-78-47-42(71)34(63)25(60)19-76-47/h8,24-51,59-74H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1 3D Structure for NP0039260 (agrostemmoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H94O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1223.3630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1222.59825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC(=O)[C@]45C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C4=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]7([H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([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/C58H94O27/c1-53(2)14-15-58(24(16-53)23-8-9-31-55(5)12-11-33(83-48-43(72)35(64)26(61)20-77-48)54(3,4)30(55)10-13-56(31,6)57(23,7)17-32(58)62)52(75)85-50-45(74)40(69)37(66)28(81-50)22-79-51-46(84-49-44(73)39(68)36(65)27(18-59)80-49)41(70)38(67)29(82-51)21-78-47-42(71)34(63)25(60)19-76-47/h8,24-51,59-74H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,55-,56+,57+,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VLSLJGDFFHAYFH-AOAKPWDJSA-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101506942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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