Showing NP-Card for mollisoside A (NP0028208)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:09:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:54:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | mollisoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | mollisoside A is found in Australostichopus mollis. mollisoside A was first documented in 2005 (Moraes, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028208 (mollisoside A)
Mrv1652306192122103D
164172 0 0 0 0 999 V2000
-0.9642 10.4218 -3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 9.5408 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 9.9945 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 8.0484 -2.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1356 7.3769 -2.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2317 5.9261 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 5.2641 -2.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 5.3246 -2.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1816 5.7588 -4.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 5.8593 -1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 5.0370 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 5.3747 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 3.6978 -0.8862 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5783 3.6208 -0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8207 2.3199 -0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6883 1.0791 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0000 1.1277 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 0.0218 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8350 -1.3251 -1.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7600 -1.5456 -0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2236 -2.1982 1.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0823 -1.2527 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -3.4465 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 -2.6287 1.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6372 -4.0121 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8726 -4.6370 2.7012 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7551 -5.3529 3.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 -5.9842 4.6309 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0597 -7.0225 4.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6420 -7.5225 5.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -8.8755 5.1716 S 0 0 2 0 0 6 0 0 0 0 0 0
1.0488 -9.7857 6.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -8.4682 5.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 -9.5153 3.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -6.3643 3.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7391 -7.3819 2.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 -5.5983 2.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0172 -4.7952 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 -5.4702 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0767 -5.6741 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -4.4564 0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1211 -4.3353 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -3.1778 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0897 -2.0801 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -0.9051 0.8220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4860 -1.0085 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.0837 2.8664 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7583 -0.1689 4.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9340 -1.3063 4.6636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 1.4114 2.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7369 2.4977 3.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 1.5723 1.0061 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4615 2.7200 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 3.7607 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7776 4.3026 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 5.3480 0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8826 5.7711 1.2549 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0086 6.6847 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 6.5203 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2492 7.6139 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 6.0693 -0.9319 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9630 7.2181 -1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 7.0640 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 4.8194 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6692 4.2403 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 0.3318 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2355 0.4643 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 -3.4900 -1.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0880 -2.3263 -1.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -4.6482 -1.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9256 -5.4768 -2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -1.8255 1.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9560 -0.3861 1.1713 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8554 -0.2678 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9225 -0.2343 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 2.4646 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5867 2.4547 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6691 3.8115 -2.4210 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9466 11.4932 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 10.0986 -4.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6829 11.0865 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 7.5987 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9141 4.4638 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 3.7132 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 2.3246 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 2.3022 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 1.1818 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4258 0.0354 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 -1.4752 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6208 -2.0820 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -2.3345 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -0.4208 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -1.7914 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 -0.8482 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 -4.1108 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 -4.0234 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1074 -3.1728 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -2.5139 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -3.8825 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -6.4716 5.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -5.2259 5.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6118 -7.8360 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 -8.9099 3.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -5.6938 3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4090 -6.2933 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5343 -5.2724 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 -4.1313 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -2.9043 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -0.8230 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 0.0932 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 -0.3846 4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.6857 4.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 -1.4441 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 1.4477 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 3.2938 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 1.7277 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 3.3337 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 4.9778 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 6.2316 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 4.8935 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 7.3411 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 6.8980 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 8.2162 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 5.8656 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 6.4381 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 6.6550 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 8.0531 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 5.1034 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 3.3683 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 0.2505 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -0.4409 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -3.7320 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 -2.5999 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -4.2605 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 -5.9871 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 -2.3204 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -1.8391 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 0.1123 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 0.1342 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -1.1997 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 0.5043 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 0.0011 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 2.5407 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 1.5260 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 3.2699 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 1.8236 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4474 3.5175 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 2.1072 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7470 3.3400 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
26 25 1 0 0 0 0
37 38 1 0 0 0 0
35 36 1 0 0 0 0
45 44 1 0 0 0 0
66 67 1 0 0 0 0
52 53 1 0 0 0 0
64 65 1 0 0 0 0
61 62 1 0 0 0 0
57 58 1 0 0 0 0
61 59 1 0 0 0 0
61 64 1 0 0 0 0
54 64 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
74 73 1 0 0 0 0
74 75 1 6 0 0 0
24 25 1 0 0 0 0
73 72 1 0 0 0 0
72 24 1 0 0 0 0
16 17 1 0 0 0 0
16 15 1 0 0 0 0
17 76 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
74 20 1 0 0 0 0
74 16 1 0 0 0 0
20 19 1 0 0 0 0
19 18 1 0 0 0 0
18 17 2 0 0 0 0
24 21 1 0 0 0 0
21 20 1 0 0 0 0
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70 39 1 0 0 0 0
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78 79 1 0 0 0 0
80 13 1 0 0 0 0
43 68 1 0 0 0 0
13 11 1 1 0 0 0
43 41 1 0 0 0 0
76 77 1 1 0 0 0
80 79 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
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43 44 1 0 0 0 0
8 10 1 0 0 0 0
11 10 1 0 0 0 0
68 69 1 0 0 0 0
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70 71 1 0 0 0 0
11 12 2 0 0 0 0
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6 5 1 0 0 0 0
54 53 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
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2 1 2 3 0 0 0
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6 7 2 0 0 0 0
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2 3 1 0 0 0 0
45 46 1 0 0 0 0
21 22 1 1 0 0 0
46 47 1 0 0 0 0
21 23 1 0 0 0 0
47 50 1 0 0 0 0
31 30 1 6 0 0 0
29 35 1 0 0 0 0
31 34 1 0 0 0 0
35 37 1 0 0 0 0
31 32 2 0 0 0 0
26 37 1 0 0 0 0
31 33 2 0 0 0 0
26 27 1 0 0 0 0
62 63 1 0 0 0 0
27 28 1 0 0 0 0
47 48 1 0 0 0 0
28 29 1 0 0 0 0
48 49 1 0 0 0 0
59 60 1 0 0 0 0
56 57 1 0 0 0 0
50 51 1 0 0 0 0
39 38 1 0 0 0 0
41 42 1 0 0 0 0
29 30 1 0 0 0 0
60137 1 0 0 0 0
59136 1 1 0 0 0
54131 1 6 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
56132 1 6 0 0 0
64142 1 1 0 0 0
65143 1 0 0 0 0
61138 1 6 0 0 0
58135 1 0 0 0 0
51129 1 0 0 0 0
50128 1 1 0 0 0
45123 1 6 0 0 0
47124 1 6 0 0 0
66144 1 1 0 0 0
67145 1 0 0 0 0
52130 1 6 0 0 0
39117 1 6 0 0 0
43122 1 1 0 0 0
68146 1 6 0 0 0
69147 1 0 0 0 0
70148 1 6 0 0 0
71149 1 0 0 0 0
42119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
41118 1 6 0 0 0
29112 1 6 0 0 0
26109 1 1 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
37116 1 6 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
16 97 1 1 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
20101 1 6 0 0 0
19 99 1 0 0 0 0
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18 98 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
75154 1 0 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
24108 1 1 0 0 0
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78161 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
77159 1 0 0 0 0
80164 1 1 0 0 0
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9 92 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
1 81 1 0 0 0 0
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3 83 1 0 0 0 0
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3 85 1 0 0 0 0
22102 1 0 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
34113 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
M END
3D MOL for NP0028208 (mollisoside A)
RDKit 3D
164172 0 0 0 0 0 0 0 0999 V2000
-0.9642 10.4218 -3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 9.5408 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 9.9945 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 8.0484 -2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 7.3769 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2317 5.9261 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 5.2641 -2.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 5.3246 -2.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1816 5.7588 -4.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 5.8593 -1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 5.0370 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 5.3747 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 3.6978 -0.8862 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5783 3.6208 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 2.3199 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 1.0791 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0000 1.1277 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 0.0218 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8350 -1.3251 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -1.5456 -0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2236 -2.1982 1.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0823 -1.2527 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -3.4465 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 -2.6287 1.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6372 -4.0121 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8726 -4.6370 2.7012 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7551 -5.3529 3.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 -5.9842 4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 -7.0225 4.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6420 -7.5225 5.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -8.8755 5.1716 S 0 0 2 0 0 6 0 0 0 0 0 0
1.0488 -9.7857 6.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -8.4682 5.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 -9.5153 3.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -6.3643 3.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7391 -7.3819 2.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 -5.5983 2.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0172 -4.7952 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 -5.4702 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0767 -5.6741 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -4.4564 0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1211 -4.3353 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -3.1778 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0897 -2.0801 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -0.9051 0.8220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4860 -1.0085 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.0837 2.8664 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7583 -0.1689 4.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9340 -1.3063 4.6636 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9863 -1.4441 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 1.4477 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
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48126 1 0
49127 1 0
M END
3D SDF for NP0028208 (mollisoside A)
Mrv1652306192122103D
164172 0 0 0 0 999 V2000
-0.9642 10.4218 -3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 9.5408 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1356 7.3769 -2.0904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2317 5.9261 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 5.2641 -2.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8634 3.6978 -0.8862 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5783 3.6208 -0.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8207 2.3199 -0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6883 1.0791 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0000 1.1277 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8350 -1.3251 -1.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5398 -8.8755 5.1716 S 0 0 2 0 0 6 0 0 0 0 0 0
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3.4768 -0.9051 0.8220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4860 -1.0085 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.0837 2.8664 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9340 -1.3063 4.6636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 1.4114 2.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7369 2.4977 3.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 1.5723 1.0061 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4615 2.7200 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 3.7607 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7776 4.3026 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 5.3480 0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9645 6.5203 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7914 4.8194 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6692 4.2403 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 0.3318 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.6763 -3.4900 -1.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3387 0.6857 4.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 -1.4441 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 1.4477 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 3.2938 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 1.7277 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 3.3337 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2729 6.2316 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 4.8935 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 7.3411 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 6.8980 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 8.2162 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 5.8656 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 6.4381 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 6.6550 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 8.0531 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 5.1034 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 3.3683 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 0.2505 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -0.4409 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -3.7320 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 -2.5999 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -4.2605 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 -5.9871 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 -2.3204 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -1.8391 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 0.1123 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 0.1342 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -1.1997 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 0.5043 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 0.0011 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 2.5407 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 1.5260 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 3.2699 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 1.8236 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4474 3.5175 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 2.1072 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 3.5444 -3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 3.3400 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
26 25 1 0 0 0 0
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66 67 1 0 0 0 0
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55 56 1 0 0 0 0
74 73 1 0 0 0 0
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24 25 1 0 0 0 0
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13 14 1 0 0 0 0
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76 77 1 1 0 0 0
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40 39 1 0 0 0 0
80 8 1 0 0 0 0
43 44 1 0 0 0 0
8 10 1 0 0 0 0
11 10 1 0 0 0 0
68 69 1 0 0 0 0
8 9 1 0 0 0 0
70 71 1 0 0 0 0
11 12 2 0 0 0 0
8 6 1 1 0 0 0
6 5 1 0 0 0 0
54 53 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
52 50 1 0 0 0 0
2 1 2 3 0 0 0
52 66 1 0 0 0 0
6 7 2 0 0 0 0
45 66 1 0 0 0 0
2 3 1 0 0 0 0
45 46 1 0 0 0 0
21 22 1 1 0 0 0
46 47 1 0 0 0 0
21 23 1 0 0 0 0
47 50 1 0 0 0 0
31 30 1 6 0 0 0
29 35 1 0 0 0 0
31 34 1 0 0 0 0
35 37 1 0 0 0 0
31 32 2 0 0 0 0
26 37 1 0 0 0 0
31 33 2 0 0 0 0
26 27 1 0 0 0 0
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27 28 1 0 0 0 0
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28 29 1 0 0 0 0
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59 60 1 0 0 0 0
56 57 1 0 0 0 0
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39 38 1 0 0 0 0
41 42 1 0 0 0 0
29 30 1 0 0 0 0
60137 1 0 0 0 0
59136 1 1 0 0 0
54131 1 6 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
56132 1 6 0 0 0
64142 1 1 0 0 0
65143 1 0 0 0 0
61138 1 6 0 0 0
58135 1 0 0 0 0
51129 1 0 0 0 0
50128 1 1 0 0 0
45123 1 6 0 0 0
47124 1 6 0 0 0
66144 1 1 0 0 0
67145 1 0 0 0 0
52130 1 6 0 0 0
39117 1 6 0 0 0
43122 1 1 0 0 0
68146 1 6 0 0 0
69147 1 0 0 0 0
70148 1 6 0 0 0
71149 1 0 0 0 0
42119 1 0 0 0 0
42120 1 0 0 0 0
42121 1 0 0 0 0
41118 1 6 0 0 0
29112 1 6 0 0 0
26109 1 1 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
37116 1 6 0 0 0
35114 1 1 0 0 0
36115 1 0 0 0 0
16 97 1 1 0 0 0
14 93 1 0 0 0 0
14 94 1 0 0 0 0
15 95 1 0 0 0 0
15 96 1 0 0 0 0
20101 1 6 0 0 0
19 99 1 0 0 0 0
19100 1 0 0 0 0
18 98 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
75154 1 0 0 0 0
75155 1 0 0 0 0
75156 1 0 0 0 0
72150 1 0 0 0 0
72151 1 0 0 0 0
24108 1 1 0 0 0
78160 1 0 0 0 0
78161 1 0 0 0 0
77157 1 0 0 0 0
77158 1 0 0 0 0
77159 1 0 0 0 0
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5 88 1 0 0 0 0
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4 86 1 0 0 0 0
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1 81 1 0 0 0 0
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3 84 1 0 0 0 0
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22102 1 0 0 0 0
22103 1 0 0 0 0
22104 1 0 0 0 0
23105 1 0 0 0 0
23106 1 0 0 0 0
23107 1 0 0 0 0
34113 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
63141 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
49127 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028208
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]7([H])C(=C([H])C([H])([H])[C@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6([H])[C@@](OC(=O)[C@@]56C([H])([H])C7([H])[H])(C(=O)C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H84O25S/c1-23(2)10-13-32(57)53(8)31-15-18-52(7)26-11-12-30-50(4,5)33(16-17-51(30,6)25(26)14-19-54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h11,24-25,27-31,33-48,55-56,58-64H,1,10,12-22H2,2-9H3,(H,66,67,68)/t24-,25+,27+,28+,29+,30-,31+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,48-,51-,52+,53-,54+/m1/s1
> <INCHI_KEY>
UXSRFAQDAAQGTA-RYMWTTJMSA-N
> <FORMULA>
C54H84O25S
> <MOLECULAR_WEIGHT>
1165.3
> <EXACT_MASS>
1164.502239379
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
119.05236868699974
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(3S,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5R,6R,9R,12R,13R,16S,18S)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
-0.6999292944045226
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.770995562240637
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9684289536068746
> <JCHEM_PKA_STRONGEST_BASIC>
-3.652283547907394
> <JCHEM_POLAR_SURFACE_AREA>
372.11000000000007
> <JCHEM_REFRACTIVITY>
271.0751
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5R,6R,9R,12R,13R,16S,18S)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028208 (mollisoside A)
RDKit 3D
164172 0 0 0 0 0 0 0 0999 V2000
-0.9642 10.4218 -3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 9.5408 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7092 9.9945 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8753 8.0484 -2.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1356 7.3769 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2317 5.9261 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 5.2641 -2.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 5.3246 -2.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1816 5.7588 -4.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5047 5.8593 -1.6627 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5222 5.0370 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0011 5.3747 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8634 3.6978 -0.8862 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5783 3.6208 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 2.3199 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 1.0791 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0000 1.1277 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 0.0218 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8350 -1.3251 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -1.5456 -0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2236 -2.1982 1.1050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0823 -1.2527 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1079 -3.4465 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 -2.6287 1.9214 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6372 -4.0121 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8726 -4.6370 2.7012 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7551 -5.3529 3.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 -5.9842 4.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 -7.0225 4.1222 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6420 -7.5225 5.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5398 -8.8755 5.1716 S 0 0 2 0 0 6 0 0 0 0 0 0
1.0488 -9.7857 6.1803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -8.4682 5.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2019 -9.5153 3.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -6.3643 3.1189 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7391 -7.3819 2.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 -5.5983 2.0303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0172 -4.7952 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 -5.4702 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0767 -5.6741 0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8255 -4.4564 0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1211 -4.3353 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1613 -3.1778 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0897 -2.0801 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -0.9051 0.8220 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4860 -1.0085 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7969 0.0837 2.8664 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7583 -0.1689 4.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9340 -1.3063 4.6636 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 1.4114 2.5317 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7369 2.4977 3.0788 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 1.5723 1.0061 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4615 2.7200 0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 3.7607 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7776 4.3026 0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 5.3480 0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8826 5.7711 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0086 6.6847 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 6.5203 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2492 7.6139 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0942 6.0693 -0.9319 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9630 7.2181 -1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9858 7.0640 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 4.8194 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6692 4.2403 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 0.3318 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2355 0.4643 -1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 -3.4900 -1.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0880 -2.3263 -1.7159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -4.6482 -1.1003 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9256 -5.4768 -2.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6764 -1.8255 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9560 -0.3861 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8554 -0.2678 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9225 -0.2343 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 2.4646 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5867 2.4547 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7711 2.6743 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8528 3.0279 -3.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 3.8115 -2.4210 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9466 11.4932 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 10.0986 -4.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 9.6394 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 9.6109 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6829 11.0865 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 7.5987 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7942 7.8472 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 7.3876 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 7.9195 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 5.1963 -4.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2685 5.6475 -4.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 6.8217 -4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9141 4.4638 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 3.7132 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 2.3246 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4537 2.3022 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 1.1818 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4258 0.0354 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 -1.4752 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6208 -2.0820 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1263 -2.3345 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 -0.4208 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -1.7914 2.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 -0.8482 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 -4.1108 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2547 -4.0234 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1074 -3.1728 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -2.5139 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 -3.8825 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -6.4716 5.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -5.2259 5.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6118 -7.8360 3.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 -8.9099 3.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5866 -5.6938 3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 -6.8984 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4090 -6.2933 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 -6.4601 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -4.6019 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 -3.5309 2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5343 -5.2724 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2075 -4.1313 2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3027 -2.9043 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 -0.8230 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 0.0932 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7616 -0.3846 4.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.6857 4.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 -1.4441 5.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 1.4477 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 3.2938 2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 1.7277 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 3.3337 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5720 4.9778 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 6.2316 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 4.8935 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 7.3411 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 6.8980 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9442 8.2162 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6814 5.8656 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 6.4381 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 6.6550 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 8.0531 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4197 5.1034 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9331 3.3683 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3212 0.2505 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -0.4409 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 -3.7320 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 -2.5999 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 -4.2605 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7370 -5.9871 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 -2.3204 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -1.8391 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 0.1123 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 0.1342 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -1.1997 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 0.5043 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4772 0.0011 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9259 2.5407 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 1.5260 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 3.2699 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 1.8236 -2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4474 3.5175 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 2.1072 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 3.5444 -3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 3.3400 -2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
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31 30 1 6
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26 27 1 0
62 63 1 0
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41 42 1 0
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59136 1 1
54131 1 6
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61138 1 6
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50128 1 1
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48125 1 0
48126 1 0
49127 1 0
M END
PDB for NP0028208 (mollisoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -0.964 10.422 -3.392 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.864 9.541 -2.383 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.709 9.995 -0.958 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.875 8.048 -2.631 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.136 7.377 -2.090 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.232 5.926 -2.541 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.226 5.264 -2.809 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.654 5.325 -2.674 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.182 5.759 -4.043 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.505 5.859 -1.663 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.522 5.037 -0.574 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.001 5.375 0.496 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.863 3.698 -0.886 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.578 3.621 -0.057 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.821 2.320 -0.276 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.688 1.079 0.025 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.000 1.128 -0.752 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.477 0.022 -1.351 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.835 -1.325 -1.331 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.760 -1.546 -0.250 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.224 -2.198 1.105 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.082 -1.253 1.971 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.108 -3.446 0.844 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.943 -2.629 1.921 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.637 -4.012 1.664 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.873 -4.637 2.701 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.755 -5.353 3.561 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.061 -5.984 4.631 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.060 -7.022 4.122 0.00 0.00 C+0 HETATM 30 O UNK 0 0.642 -7.523 5.253 0.00 0.00 O+0 HETATM 31 S UNK 0 1.540 -8.876 5.172 0.00 0.00 S+0 HETATM 32 O UNK 0 1.049 -9.786 6.180 0.00 0.00 O+0 HETATM 33 O UNK 0 2.927 -8.468 5.126 0.00 0.00 O+0 HETATM 34 O UNK 0 1.202 -9.515 3.732 0.00 0.00 O+0 HETATM 35 C UNK 0 0.904 -6.364 3.119 0.00 0.00 C+0 HETATM 36 O UNK 0 1.739 -7.382 2.523 0.00 0.00 O+0 HETATM 37 C UNK 0 0.133 -5.598 2.030 0.00 0.00 C+0 HETATM 38 O UNK 0 1.017 -4.795 1.237 0.00 0.00 O+0 HETATM 39 C UNK 0 1.723 -5.470 0.209 0.00 0.00 C+0 HETATM 40 O UNK 0 3.077 -5.674 0.631 0.00 0.00 O+0 HETATM 41 C UNK 0 3.825 -4.456 0.858 0.00 0.00 C+0 HETATM 42 C UNK 0 4.121 -4.335 2.350 0.00 0.00 C+0 HETATM 43 C UNK 0 3.161 -3.178 0.303 0.00 0.00 C+0 HETATM 44 O UNK 0 4.090 -2.080 0.270 0.00 0.00 O+0 HETATM 45 C UNK 0 3.477 -0.905 0.822 0.00 0.00 C+0 HETATM 46 O UNK 0 3.486 -1.008 2.241 0.00 0.00 O+0 HETATM 47 C UNK 0 2.797 0.084 2.866 0.00 0.00 C+0 HETATM 48 C UNK 0 2.758 -0.169 4.379 0.00 0.00 C+0 HETATM 49 O UNK 0 1.934 -1.306 4.664 0.00 0.00 O+0 HETATM 50 C UNK 0 3.492 1.411 2.532 0.00 0.00 C+0 HETATM 51 O UNK 0 2.737 2.498 3.079 0.00 0.00 O+0 HETATM 52 C UNK 0 3.629 1.572 1.006 0.00 0.00 C+0 HETATM 53 O UNK 0 4.462 2.720 0.740 0.00 0.00 O+0 HETATM 54 C UNK 0 3.751 3.761 0.059 0.00 0.00 C+0 HETATM 55 O UNK 0 2.778 4.303 0.949 0.00 0.00 O+0 HETATM 56 C UNK 0 2.026 5.348 0.321 0.00 0.00 C+0 HETATM 57 C UNK 0 0.883 5.771 1.255 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.009 6.685 0.625 0.00 0.00 O+0 HETATM 59 C UNK 0 2.965 6.520 0.010 0.00 0.00 C+0 HETATM 60 O UNK 0 2.249 7.614 -0.577 0.00 0.00 O+0 HETATM 61 C UNK 0 4.094 6.069 -0.932 0.00 0.00 C+0 HETATM 62 O UNK 0 4.963 7.218 -1.055 0.00 0.00 O+0 HETATM 63 C UNK 0 5.986 7.064 -2.032 0.00 0.00 C+0 HETATM 64 C UNK 0 4.791 4.819 -0.366 0.00 0.00 C+0 HETATM 65 O UNK 0 5.669 4.240 -1.348 0.00 0.00 O+0 HETATM 66 C UNK 0 4.267 0.332 0.372 0.00 0.00 C+0 HETATM 67 O UNK 0 4.236 0.464 -1.060 0.00 0.00 O+0 HETATM 68 C UNK 0 2.676 -3.490 -1.113 0.00 0.00 C+0 HETATM 69 O UNK 0 2.088 -2.326 -1.716 0.00 0.00 O+0 HETATM 70 C UNK 0 1.664 -4.648 -1.100 0.00 0.00 C+0 HETATM 71 O UNK 0 1.926 -5.477 -2.248 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.676 -1.825 1.557 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.956 -0.386 1.171 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.855 -0.268 -0.092 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.923 -0.234 -1.340 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.799 2.465 -0.691 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.587 2.455 0.632 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.771 2.674 -1.874 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.853 3.028 -3.036 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.669 3.812 -2.421 0.00 0.00 C+0 HETATM 81 H UNK 0 -0.947 11.493 -3.215 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.065 10.099 -4.424 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.543 9.639 -0.345 0.00 0.00 H+0 HETATM 84 H UNK 0 0.224 9.611 -0.536 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.683 11.086 -0.877 0.00 0.00 H+0 HETATM 86 H UNK 0 0.017 7.599 -2.182 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.794 7.847 -3.708 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.156 7.388 -0.996 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.017 7.920 -2.450 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.703 5.196 -4.851 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.269 5.648 -4.114 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.990 6.822 -4.230 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.914 4.464 -0.275 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.819 3.713 1.011 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.937 2.325 0.373 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.454 2.302 -1.307 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.994 1.182 1.073 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.426 0.035 -1.878 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.380 -1.475 -2.320 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.621 -2.082 -1.270 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.126 -2.334 -0.689 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.513 -0.421 2.387 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.499 -1.791 2.831 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.929 -0.848 1.409 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.658 -4.111 0.098 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.255 -4.023 1.765 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.107 -3.173 0.490 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.160 -2.514 2.992 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.326 -3.882 3.282 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.801 -6.472 5.275 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.570 -5.226 5.254 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.612 -7.836 3.636 0.00 0.00 H+0 HETATM 113 H UNK 0 1.595 -8.910 3.053 0.00 0.00 H+0 HETATM 114 H UNK 0 1.587 -5.694 3.655 0.00 0.00 H+0 HETATM 115 H UNK 0 2.482 -6.898 2.090 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.409 -6.293 1.376 0.00 0.00 H+0 HETATM 117 H UNK 0 1.294 -6.460 0.015 0.00 0.00 H+0 HETATM 118 H UNK 0 4.790 -4.602 0.356 0.00 0.00 H+0 HETATM 119 H UNK 0 4.835 -3.531 2.550 0.00 0.00 H+0 HETATM 120 H UNK 0 4.534 -5.272 2.738 0.00 0.00 H+0 HETATM 121 H UNK 0 3.208 -4.131 2.917 0.00 0.00 H+0 HETATM 122 H UNK 0 2.303 -2.904 0.927 0.00 0.00 H+0 HETATM 123 H UNK 0 2.447 -0.823 0.447 0.00 0.00 H+0 HETATM 124 H UNK 0 1.761 0.093 2.507 0.00 0.00 H+0 HETATM 125 H UNK 0 3.762 -0.385 4.761 0.00 0.00 H+0 HETATM 126 H UNK 0 2.339 0.686 4.918 0.00 0.00 H+0 HETATM 127 H UNK 0 1.986 -1.444 5.625 0.00 0.00 H+0 HETATM 128 H UNK 0 4.489 1.448 2.986 0.00 0.00 H+0 HETATM 129 H UNK 0 2.957 3.294 2.550 0.00 0.00 H+0 HETATM 130 H UNK 0 2.633 1.728 0.567 0.00 0.00 H+0 HETATM 131 H UNK 0 3.268 3.334 -0.832 0.00 0.00 H+0 HETATM 132 H UNK 0 1.572 4.978 -0.609 0.00 0.00 H+0 HETATM 133 H UNK 0 1.273 6.232 2.169 0.00 0.00 H+0 HETATM 134 H UNK 0 0.305 4.894 1.566 0.00 0.00 H+0 HETATM 135 H UNK 0 0.555 7.341 0.160 0.00 0.00 H+0 HETATM 136 H UNK 0 3.409 6.898 0.941 0.00 0.00 H+0 HETATM 137 H UNK 0 2.944 8.216 -0.918 0.00 0.00 H+0 HETATM 138 H UNK 0 3.681 5.866 -1.929 0.00 0.00 H+0 HETATM 139 H UNK 0 6.793 6.438 -1.644 0.00 0.00 H+0 HETATM 140 H UNK 0 5.588 6.655 -2.965 0.00 0.00 H+0 HETATM 141 H UNK 0 6.404 8.053 -2.239 0.00 0.00 H+0 HETATM 142 H UNK 0 5.420 5.103 0.487 0.00 0.00 H+0 HETATM 143 H UNK 0 5.933 3.368 -0.991 0.00 0.00 H+0 HETATM 144 H UNK 0 5.321 0.251 0.660 0.00 0.00 H+0 HETATM 145 H UNK 0 4.353 -0.441 -1.412 0.00 0.00 H+0 HETATM 146 H UNK 0 3.542 -3.732 -1.743 0.00 0.00 H+0 HETATM 147 H UNK 0 1.780 -2.600 -2.601 0.00 0.00 H+0 HETATM 148 H UNK 0 0.647 -4.261 -1.233 0.00 0.00 H+0 HETATM 149 H UNK 0 2.737 -5.987 -2.065 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.137 -2.320 0.740 0.00 0.00 H+0 HETATM 151 H UNK 0 0.016 -1.839 2.407 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.407 0.112 2.036 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.005 0.134 1.006 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.428 -1.200 -1.493 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.120 0.504 -1.237 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.477 0.001 -2.255 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.926 2.541 1.500 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.160 1.526 0.742 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.315 3.270 0.685 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.418 1.824 -2.101 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.447 3.518 -1.680 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.466 2.107 -3.491 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.399 3.544 -3.825 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.747 3.340 -2.775 0.00 0.00 H+0 CONECT 1 2 81 82 CONECT 2 4 1 3 CONECT 3 2 83 84 85 CONECT 4 5 2 86 87 CONECT 5 6 4 88 89 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 80 10 9 6 CONECT 9 8 90 91 92 CONECT 10 8 11 CONECT 11 13 10 12 CONECT 12 11 CONECT 13 14 76 80 11 CONECT 14 13 15 93 94 CONECT 15 16 14 95 96 CONECT 16 17 15 74 97 CONECT 17 16 76 18 CONECT 18 19 17 98 CONECT 19 20 18 99 100 CONECT 20 74 19 21 101 CONECT 21 24 20 22 23 CONECT 22 21 102 103 104 CONECT 23 21 105 106 107 CONECT 24 25 72 21 108 CONECT 25 26 24 CONECT 26 25 37 27 109 CONECT 27 26 28 CONECT 28 27 29 110 111 CONECT 29 35 28 30 112 CONECT 30 31 29 CONECT 31 30 34 32 33 CONECT 32 31 CONECT 33 31 CONECT 34 31 113 CONECT 35 36 29 37 114 CONECT 36 35 115 CONECT 37 38 35 26 116 CONECT 38 37 39 CONECT 39 70 40 38 117 CONECT 40 41 39 CONECT 41 43 40 42 118 CONECT 42 41 119 120 121 CONECT 43 68 41 44 122 CONECT 44 45 43 CONECT 45 44 66 46 123 CONECT 46 45 47 CONECT 47 46 50 48 124 CONECT 48 47 49 125 126 CONECT 49 48 127 CONECT 50 52 47 51 128 CONECT 51 50 129 CONECT 52 53 50 66 130 CONECT 53 52 54 CONECT 54 64 55 53 131 CONECT 55 54 56 CONECT 56 55 59 57 132 CONECT 57 58 56 133 134 CONECT 58 57 135 CONECT 59 61 56 60 136 CONECT 60 59 137 CONECT 61 62 59 64 138 CONECT 62 61 63 CONECT 63 62 139 140 141 CONECT 64 65 61 54 142 CONECT 65 64 143 CONECT 66 67 52 45 144 CONECT 67 66 145 CONECT 68 70 43 69 146 CONECT 69 68 147 CONECT 70 39 68 71 148 CONECT 71 70 149 CONECT 72 73 24 150 151 CONECT 73 74 72 152 153 CONECT 74 73 75 20 16 CONECT 75 74 154 155 156 CONECT 76 17 13 78 77 CONECT 77 76 157 158 159 CONECT 78 76 79 160 161 CONECT 79 78 80 162 163 CONECT 80 13 79 8 164 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 9 CONECT 91 9 CONECT 92 9 CONECT 93 14 CONECT 94 14 CONECT 95 15 CONECT 96 15 CONECT 97 16 CONECT 98 18 CONECT 99 19 CONECT 100 19 CONECT 101 20 CONECT 102 22 CONECT 103 22 CONECT 104 22 CONECT 105 23 CONECT 106 23 CONECT 107 23 CONECT 108 24 CONECT 109 26 CONECT 110 28 CONECT 111 28 CONECT 112 29 CONECT 113 34 CONECT 114 35 CONECT 115 36 CONECT 116 37 CONECT 117 39 CONECT 118 41 CONECT 119 42 CONECT 120 42 CONECT 121 42 CONECT 122 43 CONECT 123 45 CONECT 124 47 CONECT 125 48 CONECT 126 48 CONECT 127 49 CONECT 128 50 CONECT 129 51 CONECT 130 52 CONECT 131 54 CONECT 132 56 CONECT 133 57 CONECT 134 57 CONECT 135 58 CONECT 136 59 CONECT 137 60 CONECT 138 61 CONECT 139 63 CONECT 140 63 CONECT 141 63 CONECT 142 64 CONECT 143 65 CONECT 144 66 CONECT 145 67 CONECT 146 68 CONECT 147 69 CONECT 148 70 CONECT 149 71 CONECT 150 72 CONECT 151 72 CONECT 152 73 CONECT 153 73 CONECT 154 75 CONECT 155 75 CONECT 156 75 CONECT 157 77 CONECT 158 77 CONECT 159 77 CONECT 160 78 CONECT 161 78 CONECT 162 79 CONECT 163 79 CONECT 164 80 MASTER 0 0 0 0 0 0 0 0 164 0 344 0 END SMILES for NP0028208 (mollisoside A)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]7([H])C(=C([H])C([H])([H])[C@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6([H])[C@@](OC(=O)[C@@]56C([H])([H])C7([H])[H])(C(=O)C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0028208 (mollisoside A)InChI=1S/C54H84O25S/c1-23(2)10-13-32(57)53(8)31-15-18-52(7)26-11-12-30-50(4,5)33(16-17-51(30,6)25(26)14-19-54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h11,24-25,27-31,33-48,55-56,58-64H,1,10,12-22H2,2-9H3,(H,66,67,68)/t24-,25+,27+,28+,29+,30-,31+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,48-,51-,52+,53-,54+/m1/s1 3D Structure for NP0028208 (mollisoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H84O25S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1165.3000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1164.50224 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(3S,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5R,6R,9R,12R,13R,16S,18S)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(2S,5R,6R,9R,12R,13R,16S,18S)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enoyl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}oxan-3-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]7([H])C(=C([H])C([H])([H])[C@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]6([H])[C@@](OC(=O)[C@@]56C([H])([H])C7([H])[H])(C(=O)C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H84O25S/c1-23(2)10-13-32(57)53(8)31-15-18-52(7)26-11-12-30-50(4,5)33(16-17-51(30,6)25(26)14-19-54(31,52)49(65)78-53)74-48-44(36(60)29(22-70-48)79-80(66,67)68)77-45-38(62)37(61)41(24(3)71-45)75-47-40(64)43(35(59)28(21-56)73-47)76-46-39(63)42(69-9)34(58)27(20-55)72-46/h11,24-25,27-31,33-48,55-56,58-64H,1,10,12-22H2,2-9H3,(H,66,67,68)/t24-,25+,27+,28+,29+,30-,31+,33+,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,48-,51-,52+,53-,54+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UXSRFAQDAAQGTA-RYMWTTJMSA-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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