Showing NP-Card for Saccharosacrin D (NP0023416)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:30:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharosacrin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharosacrin D is found in Saccharothrix. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023416 (Saccharosacrin D)
Mrv1652307042108183D
188197 0 0 0 0 999 V2000
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M END
3D MOL for NP0023416 (Saccharosacrin D)
RDKit 3D
188197 0 0 0 0 0 0 0 0999 V2000
6.4625 -5.3177 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 -4.3615 4.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5657 -0.4672 2.9668 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.7810 0.3370 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
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85187 1 0
85188 1 0
M END
3D SDF for NP0023416 (Saccharosacrin D)
Mrv1652307042108183D
188197 0 0 0 0 999 V2000
6.4625 -5.3177 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 -4.3615 4.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6552 -3.1534 3.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5448 -2.2421 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5644 -0.9283 3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5657 -0.4672 2.9668 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0895 -1.0531 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 -0.9066 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6553 -1.9827 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7810 0.3370 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5364 0.6707 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 1.7789 -0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7771 1.3094 -0.5638 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7318 2.4022 -0.9457 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1688 2.0103 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4716 3.6120 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6949 2.5885 -2.4675 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5277 1.5622 -3.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7369 1.8432 -3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5842 0.7911 -4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0424 3.0434 -3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2663 2.3698 -2.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.3674 2.6614 -1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 0.2342 -0.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5694 -0.6667 0.7628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1131 0.6087 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 0.8806 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 -0.1124 1.2689 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3237 0.3836 1.6785 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.9643 -0.9007 2.3376 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4312 -0.9573 2.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 -2.1483 1.9776 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1805 -2.1666 2.5563 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0324 -2.5294 4.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -0.7817 2.4205 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2245 -0.6638 2.2875 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4313 0.8089 2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 -1.5630 3.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 -2.8901 3.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1780 -1.2811 3.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8547 -2.0336 4.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -2.9946 5.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1095 -1.3286 4.8571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3514 -1.1342 3.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3602 -2.4964 2.9021 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0906 -0.2764 3.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3708 0.8737 2.9158 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7562 -6.3728 3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 -5.1022 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5871 -5.0907 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -4.0485 5.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3489 -4.8823 4.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1487 -3.6189 2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2375 -2.6711 4.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2027 -0.2980 4.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5595 0.6325 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0484 -1.6457 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5350 -1.6085 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1349 -2.9209 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7588 -2.2981 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0515 1.1686 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0447 2.2527 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0457 0.4227 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8892 1.0617 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9050 2.7745 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2074 1.8444 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3983 0.9903 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9413 4.3700 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1105 3.5720 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2784 0.5348 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9915 1.1180 -5.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5201 0.6131 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1040 -0.2113 -4.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1536 1.2856 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8041 3.1376 -4.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0987 2.6898 -4.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6141 4.2130 -3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8013 0.9758 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2014 2.0009 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 0.5871 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0270 0.6270 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 -1.7645 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2120 -3.3634 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -3.2559 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -3.4335 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -1.3511 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6969 1.2871 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3852 1.8202 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 -0.9753 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 1.0093 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8602 1.8858 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 3.2505 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5530 2.8372 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 4.0912 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 4.7533 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5732 3.9120 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6401 4.2167 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4313 3.5348 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1864 2.6334 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4868 0.8868 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4031 -0.4462 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5362 -0.0327 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1758 0.1872 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7261 -2.0154 3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4732 -2.1927 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1679 -2.4322 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8515 -4.2077 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7494 -2.1887 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3116 -4.6135 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7073 -3.7028 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6037 -4.0778 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3396 1.1045 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0219 0.9032 -2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8092 0.6636 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1590 -0.1210 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7747 -0.9823 -2.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3067 -2.5013 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9091 -0.6553 -3.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6790 -0.0326 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4689 1.8470 -3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9333 2.3647 -5.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6099 0.7533 -5.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8736 1.0026 -4.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5958 4.0134 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9489 3.9220 -3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2940 2.2703 -4.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3144 3.7548 -4.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 2.4695 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4001 0.8522 -3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7020 2.0892 -3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 0.5944 -2.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8258 -0.7858 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 -1.4482 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 0.0852 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 -1.5425 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3152 -2.5081 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 -2.9663 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -2.9424 1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 -1.8648 4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 -2.4040 4.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1347 -3.6219 4.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3651 -0.2700 3.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 1.3458 2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 0.7523 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 1.3868 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 -3.6703 3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -3.1325 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 -2.5856 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 1 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
10 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
43 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
53 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
39 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
34 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 1 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
84 83 1 1 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 2 0 0 0 0
85 3 1 0 0 0 0
84 6 1 0 0 0 0
24 12 1 0 0 0 0
76 30 1 0 0 0 0
86 80 1 0 0 0 0
75 33 1 0 0 0 0
69 36 1 0 0 0 0
66 41 1 0 0 0 0
52 45 1 0 0 0 0
63 55 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
2 92 1 0 0 0 0
3 93 1 6 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 6 0 0 0
7 97 1 0 0 0 0
9 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 1 0 0 0
12102 1 1 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 1 0 0 0
18110 1 0 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
20113 1 0 0 0 0
22114 1 6 0 0 0
23115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
25118 1 1 0 0 0
26119 1 0 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
27122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
30126 1 6 0 0 0
31127 1 0 0 0 0
32128 1 0 0 0 0
33129 1 6 0 0 0
34130 1 1 0 0 0
36131 1 1 0 0 0
37132 1 0 0 0 0
37133 1 0 0 0 0
38134 1 0 0 0 0
38135 1 0 0 0 0
39136 1 6 0 0 0
41137 1 6 0 0 0
42138 1 0 0 0 0
42139 1 0 0 0 0
43140 1 6 0 0 0
45141 1 6 0 0 0
46142 1 0 0 0 0
46143 1 0 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
48146 1 6 0 0 0
49147 1 0 0 0 0
50148 1 6 0 0 0
51149 1 0 0 0 0
51150 1 0 0 0 0
51151 1 0 0 0 0
53152 1 6 0 0 0
55153 1 6 0 0 0
56154 1 0 0 0 0
56155 1 0 0 0 0
57156 1 6 0 0 0
58157 1 0 0 0 0
59158 1 6 0 0 0
60159 1 0 0 0 0
61160 1 6 0 0 0
62161 1 0 0 0 0
62162 1 0 0 0 0
62163 1 0 0 0 0
64164 1 1 0 0 0
65165 1 0 0 0 0
65166 1 0 0 0 0
65167 1 0 0 0 0
67168 1 6 0 0 0
68169 1 0 0 0 0
68170 1 0 0 0 0
68171 1 0 0 0 0
70172 1 1 0 0 0
71173 1 0 0 0 0
71174 1 0 0 0 0
71175 1 0 0 0 0
72176 1 0 0 0 0
72177 1 0 0 0 0
73178 1 6 0 0 0
74179 1 0 0 0 0
74180 1 0 0 0 0
74181 1 0 0 0 0
75182 1 1 0 0 0
77183 1 0 0 0 0
77184 1 0 0 0 0
77185 1 0 0 0 0
79186 1 0 0 0 0
85187 1 0 0 0 0
85188 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023416
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@]3(C2=O)C([H])([H])[C@@]([H])(C([H])=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C6([H])[H])C5([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H101NO19/c1-15-42-16-17-43-26-35(6)58(86-54-30-65(13,76)61(40(11)81-54)68-41(12)69)33(4)24-31(2)45-19-18-44-56(66(45,14)62(73)55-63(74)67(43,29-42)87-64(55)75)32(3)25-34(5)59(44)84-51-23-21-48(37(8)78-51)82-53-28-49(83-50-22-20-46(70)36(7)77-50)60(39(10)80-53)85-52-27-47(71)57(72)38(9)79-52/h16-19,24,26,32-34,36-40,42-54,56-61,70-73,76H,15,20-23,25,27-30H2,1-14H3,(H,68,69)/b31-24-,35-26-,62-55-/t32-,33-,34-,36+,37-,38-,39-,40-,42+,43-,44-,45-,46+,47+,48-,49+,50-,51-,52-,53+,54-,56+,57-,58-,59-,60-,61-,65-,66-,67+/m0/s1
> <INCHI_KEY>
FEGHOCVLQWUBQZ-JHZQCXLYSA-N
> <FORMULA>
C67H101NO19
> <MOLECULAR_WEIGHT>
1224.533
> <EXACT_MASS>
1223.696780036
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
136.77750104892496
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3S,4S,6R)-6-{[(1R,3S,6S,7Z,9S,10S,11Z,16S,17S,18S,20S,21R,22R,23Z)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
4.21
> <JCHEM_LOGP>
7.682604853333332
> <ALOGPS_LOGS>
-5.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.903280437592848
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.624281498314379
> <JCHEM_PKA_STRONGEST_BASIC>
-1.184197463959209
> <JCHEM_POLAR_SURFACE_AREA>
265.91999999999996
> <JCHEM_REFRACTIVITY>
321.2170999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.77e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4S,6R)-6-{[(1R,3S,6S,7Z,9S,10S,11Z,16S,17S,18S,20S,21R,22R,23Z)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023416 (Saccharosacrin D)
RDKit 3D
188197 0 0 0 0 0 0 0 0999 V2000
6.4625 -5.3177 3.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3849 -4.3615 4.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6552 -3.1534 3.3974 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5448 -2.2421 4.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5644 -0.9283 3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5657 -0.4672 2.9668 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0895 -1.0531 1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5058 -0.9066 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6553 -1.9827 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7810 0.3370 0.1311 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5364 0.6707 -1.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3492 1.7789 -0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7771 1.3094 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7318 2.4022 -0.9457 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1688 2.0103 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4716 3.6120 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6949 2.5885 -2.4675 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5277 1.5622 -3.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7369 1.8432 -3.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5842 0.7911 -4.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0424 3.0434 -3.8631 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2663 2.3698 -2.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9393 3.1880 -4.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3674 2.6614 -1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3197 0.2342 -0.1907 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1814 0.8929 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 -1.0550 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6274 -1.4433 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 -2.9817 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 -0.6667 0.7628 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1131 0.6087 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 0.8806 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023416 (Saccharosacrin D)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.463 -5.318 3.556 0.00 0.00 C+0 HETATM 2 C UNK 0 7.385 -4.362 4.285 0.00 0.00 C+0 HETATM 3 C UNK 0 7.655 -3.153 3.397 0.00 0.00 C+0 HETATM 4 C UNK 0 8.545 -2.242 4.139 0.00 0.00 C+0 HETATM 5 C UNK 0 8.564 -0.928 3.987 0.00 0.00 C+0 HETATM 6 C UNK 0 7.566 -0.467 2.967 0.00 0.00 C+0 HETATM 7 C UNK 0 8.089 -1.053 1.676 0.00 0.00 C+0 HETATM 8 C UNK 0 7.506 -0.907 0.511 0.00 0.00 C+0 HETATM 9 C UNK 0 7.655 -1.983 -0.511 0.00 0.00 C+0 HETATM 10 C UNK 0 6.781 0.337 0.131 0.00 0.00 C+0 HETATM 11 O UNK 0 7.536 0.671 -1.048 0.00 0.00 O+0 HETATM 12 C UNK 0 8.349 1.779 -0.887 0.00 0.00 C+0 HETATM 13 C UNK 0 9.777 1.309 -0.564 0.00 0.00 C+0 HETATM 14 C UNK 0 10.732 2.402 -0.946 0.00 0.00 C+0 HETATM 15 C UNK 0 12.169 2.010 -0.599 0.00 0.00 C+0 HETATM 16 O UNK 0 10.472 3.612 -0.309 0.00 0.00 O+0 HETATM 17 C UNK 0 10.695 2.588 -2.467 0.00 0.00 C+0 HETATM 18 N UNK 0 11.528 1.562 -3.034 0.00 0.00 N+0 HETATM 19 C UNK 0 12.737 1.843 -3.746 0.00 0.00 C+0 HETATM 20 C UNK 0 13.584 0.791 -4.313 0.00 0.00 C+0 HETATM 21 O UNK 0 13.042 3.043 -3.863 0.00 0.00 O+0 HETATM 22 C UNK 0 9.266 2.370 -2.918 0.00 0.00 C+0 HETATM 23 C UNK 0 8.939 3.188 -4.115 0.00 0.00 C+0 HETATM 24 O UNK 0 8.367 2.661 -1.892 0.00 0.00 O+0 HETATM 25 C UNK 0 5.320 0.234 -0.191 0.00 0.00 C+0 HETATM 26 C UNK 0 5.181 0.893 -1.611 0.00 0.00 C+0 HETATM 27 C UNK 0 4.721 -1.055 -0.324 0.00 0.00 C+0 HETATM 28 C UNK 0 3.627 -1.443 0.282 0.00 0.00 C+0 HETATM 29 C UNK 0 3.545 -2.982 0.412 0.00 0.00 C+0 HETATM 30 C UNK 0 2.569 -0.667 0.763 0.00 0.00 C+0 HETATM 31 C UNK 0 2.113 0.609 0.231 0.00 0.00 C+0 HETATM 32 C UNK 0 0.806 0.881 0.500 0.00 0.00 C+0 HETATM 33 C UNK 0 0.017 -0.112 1.269 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.324 0.384 1.679 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.102 0.936 0.861 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.882 1.493 0.071 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.274 2.972 -0.157 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.461 3.806 -0.472 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.342 3.119 -1.538 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.497 2.589 -1.072 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.685 3.184 -1.285 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.632 2.798 -0.204 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.329 1.483 -0.685 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.845 0.872 0.429 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.218 -0.330 0.695 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.589 -0.395 2.040 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.537 -1.852 2.474 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.175 -2.681 1.238 0.00 0.00 C+0 HETATM 49 O UNK 0 -7.176 -4.018 1.634 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.248 -2.498 0.196 0.00 0.00 C+0 HETATM 51 C UNK 0 -8.987 -3.764 -0.037 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.097 -1.431 0.571 0.00 0.00 O+0 HETATM 53 C UNK 0 -9.297 1.932 -1.733 0.00 0.00 C+0 HETATM 54 O UNK 0 -10.576 2.140 -1.368 0.00 0.00 O+0 HETATM 55 C UNK 0 -11.540 1.447 -2.061 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.994 0.287 -1.147 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.592 -0.722 -2.113 0.00 0.00 C+0 HETATM 58 O UNK 0 -13.028 -1.810 -1.372 0.00 0.00 O+0 HETATM 59 C UNK 0 -13.722 -0.048 -2.839 0.00 0.00 C+0 HETATM 60 O UNK 0 -14.947 -0.167 -2.143 0.00 0.00 O+0 HETATM 61 C UNK 0 -13.451 1.348 -3.271 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.923 1.323 -4.707 0.00 0.00 C+0 HETATM 63 O UNK 0 -12.638 2.105 -2.451 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.600 3.049 -2.490 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.072 3.203 -3.904 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.237 2.641 -2.543 0.00 0.00 O+0 HETATM 67 C UNK 0 -3.443 2.034 -2.106 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.132 1.367 -3.314 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.148 1.061 -1.177 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.964 -0.901 2.338 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.431 -0.957 2.120 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.249 -2.148 1.978 0.00 0.00 C+0 HETATM 73 C UNK 0 0.181 -2.167 2.556 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.032 -2.529 4.021 0.00 0.00 C+0 HETATM 75 C UNK 0 0.712 -0.782 2.421 0.00 0.00 C+0 HETATM 76 C UNK 0 2.224 -0.664 2.288 0.00 0.00 C+0 HETATM 77 C UNK 0 2.431 0.809 2.744 0.00 0.00 C+0 HETATM 78 C UNK 0 3.027 -1.563 3.076 0.00 0.00 C+0 HETATM 79 O UNK 0 2.531 -2.890 3.244 0.00 0.00 O+0 HETATM 80 C UNK 0 4.178 -1.281 3.649 0.00 0.00 C+0 HETATM 81 C UNK 0 4.855 -2.034 4.777 0.00 0.00 C+0 HETATM 82 O UNK 0 4.415 -2.995 5.443 0.00 0.00 O+0 HETATM 83 O UNK 0 6.109 -1.329 4.857 0.00 0.00 O+0 HETATM 84 C UNK 0 6.351 -1.134 3.437 0.00 0.00 C+0 HETATM 85 C UNK 0 6.360 -2.496 2.902 0.00 0.00 C+0 HETATM 86 C UNK 0 5.091 -0.276 3.277 0.00 0.00 C+0 HETATM 87 O UNK 0 5.371 0.874 2.916 0.00 0.00 O+0 HETATM 88 H UNK 0 6.756 -6.373 3.708 0.00 0.00 H+0 HETATM 89 H UNK 0 5.416 -5.102 3.792 0.00 0.00 H+0 HETATM 90 H UNK 0 6.587 -5.091 2.453 0.00 0.00 H+0 HETATM 91 H UNK 0 6.897 -4.048 5.202 0.00 0.00 H+0 HETATM 92 H UNK 0 8.349 -4.882 4.481 0.00 0.00 H+0 HETATM 93 H UNK 0 8.149 -3.619 2.489 0.00 0.00 H+0 HETATM 94 H UNK 0 9.238 -2.671 4.877 0.00 0.00 H+0 HETATM 95 H UNK 0 9.203 -0.298 4.510 0.00 0.00 H+0 HETATM 96 H UNK 0 7.559 0.633 2.947 0.00 0.00 H+0 HETATM 97 H UNK 0 9.048 -1.646 1.677 0.00 0.00 H+0 HETATM 98 H UNK 0 7.535 -1.609 -1.555 0.00 0.00 H+0 HETATM 99 H UNK 0 7.135 -2.921 -0.291 0.00 0.00 H+0 HETATM 100 H UNK 0 8.759 -2.298 -0.508 0.00 0.00 H+0 HETATM 101 H UNK 0 7.051 1.169 0.809 0.00 0.00 H+0 HETATM 102 H UNK 0 8.045 2.253 0.081 0.00 0.00 H+0 HETATM 103 H UNK 0 10.046 0.423 -1.209 0.00 0.00 H+0 HETATM 104 H UNK 0 9.889 1.062 0.510 0.00 0.00 H+0 HETATM 105 H UNK 0 12.905 2.775 -0.810 0.00 0.00 H+0 HETATM 106 H UNK 0 12.207 1.844 0.518 0.00 0.00 H+0 HETATM 107 H UNK 0 12.398 0.990 -1.025 0.00 0.00 H+0 HETATM 108 H UNK 0 10.941 4.370 -0.773 0.00 0.00 H+0 HETATM 109 H UNK 0 11.111 3.572 -2.748 0.00 0.00 H+0 HETATM 110 H UNK 0 11.278 0.535 -2.943 0.00 0.00 H+0 HETATM 111 H UNK 0 13.992 1.118 -5.287 0.00 0.00 H+0 HETATM 112 H UNK 0 14.520 0.613 -3.685 0.00 0.00 H+0 HETATM 113 H UNK 0 13.104 -0.211 -4.336 0.00 0.00 H+0 HETATM 114 H UNK 0 9.154 1.286 -3.139 0.00 0.00 H+0 HETATM 115 H UNK 0 9.804 3.138 -4.844 0.00 0.00 H+0 HETATM 116 H UNK 0 8.099 2.690 -4.652 0.00 0.00 H+0 HETATM 117 H UNK 0 8.614 4.213 -3.930 0.00 0.00 H+0 HETATM 118 H UNK 0 4.801 0.976 0.432 0.00 0.00 H+0 HETATM 119 H UNK 0 5.201 2.001 -1.508 0.00 0.00 H+0 HETATM 120 H UNK 0 4.205 0.587 -2.054 0.00 0.00 H+0 HETATM 121 H UNK 0 6.027 0.627 -2.248 0.00 0.00 H+0 HETATM 122 H UNK 0 5.240 -1.765 -1.029 0.00 0.00 H+0 HETATM 123 H UNK 0 4.212 -3.363 1.155 0.00 0.00 H+0 HETATM 124 H UNK 0 2.470 -3.256 0.494 0.00 0.00 H+0 HETATM 125 H UNK 0 3.869 -3.434 -0.568 0.00 0.00 H+0 HETATM 126 H UNK 0 1.662 -1.351 0.428 0.00 0.00 H+0 HETATM 127 H UNK 0 2.697 1.287 -0.321 0.00 0.00 H+0 HETATM 128 H UNK 0 0.385 1.820 0.151 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.261 -0.975 0.524 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.228 1.009 2.628 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.860 1.886 0.545 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.771 3.251 0.786 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.553 2.837 -0.940 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.062 4.091 0.422 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.111 4.753 -0.920 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.573 3.912 -2.250 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.640 4.217 -1.549 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.431 3.535 -0.095 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.186 2.633 0.783 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.487 0.887 -1.141 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.403 -0.446 -0.073 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.536 -0.033 2.064 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.176 0.187 2.788 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.726 -2.015 3.214 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.473 -2.193 2.928 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.168 -2.432 0.879 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.851 -4.208 2.347 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.749 -2.189 -0.744 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.312 -4.614 -0.259 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.707 -3.703 -0.890 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.604 -4.078 0.847 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.340 1.105 -2.516 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.022 0.903 -2.897 0.00 0.00 H+0 HETATM 154 H UNK 0 -12.809 0.664 -0.522 0.00 0.00 H+0 HETATM 155 H UNK 0 -11.159 -0.121 -0.588 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.775 -0.982 -2.825 0.00 0.00 H+0 HETATM 157 H UNK 0 -12.307 -2.501 -1.434 0.00 0.00 H+0 HETATM 158 H UNK 0 -13.909 -0.655 -3.779 0.00 0.00 H+0 HETATM 159 H UNK 0 -15.679 -0.033 -2.837 0.00 0.00 H+0 HETATM 160 H UNK 0 -14.469 1.847 -3.370 0.00 0.00 H+0 HETATM 161 H UNK 0 -12.933 2.365 -5.133 0.00 0.00 H+0 HETATM 162 H UNK 0 -13.610 0.753 -5.368 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.874 1.003 -4.759 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.596 4.013 -1.958 0.00 0.00 H+0 HETATM 165 H UNK 0 -9.949 3.922 -3.865 0.00 0.00 H+0 HETATM 166 H UNK 0 -9.294 2.270 -4.427 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.314 3.755 -4.527 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.528 2.470 -2.521 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.400 0.852 -3.941 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.702 2.089 -3.913 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.863 0.594 -2.940 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.826 -0.786 3.451 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.992 -1.448 2.974 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.876 0.085 2.110 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.758 -1.543 1.231 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.315 -2.508 0.956 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.834 -2.966 2.547 0.00 0.00 H+0 HETATM 178 H UNK 0 0.654 -2.942 1.964 0.00 0.00 H+0 HETATM 179 H UNK 0 0.509 -1.865 4.719 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.111 -2.404 4.339 0.00 0.00 H+0 HETATM 181 H UNK 0 0.135 -3.622 4.209 0.00 0.00 H+0 HETATM 182 H UNK 0 0.365 -0.270 3.371 0.00 0.00 H+0 HETATM 183 H UNK 0 1.445 1.346 2.868 0.00 0.00 H+0 HETATM 184 H UNK 0 2.820 0.752 3.751 0.00 0.00 H+0 HETATM 185 H UNK 0 2.920 1.387 1.983 0.00 0.00 H+0 HETATM 186 H UNK 0 3.169 -3.670 3.271 0.00 0.00 H+0 HETATM 187 H UNK 0 5.558 -3.132 3.329 0.00 0.00 H+0 HETATM 188 H UNK 0 6.260 -2.586 1.822 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 92 CONECT 3 2 4 85 93 CONECT 4 3 5 94 CONECT 5 4 6 95 CONECT 6 5 7 84 96 CONECT 7 6 8 97 CONECT 8 7 9 10 CONECT 9 8 98 99 100 CONECT 10 8 11 25 101 CONECT 11 10 12 CONECT 12 11 13 24 102 CONECT 13 12 14 103 104 CONECT 14 13 15 16 17 CONECT 15 14 105 106 107 CONECT 16 14 108 CONECT 17 14 18 22 109 CONECT 18 17 19 110 CONECT 19 18 20 21 CONECT 20 19 111 112 113 CONECT 21 19 CONECT 22 17 23 24 114 CONECT 23 22 115 116 117 CONECT 24 22 12 CONECT 25 10 26 27 118 CONECT 26 25 119 120 121 CONECT 27 25 28 122 CONECT 28 27 29 30 CONECT 29 28 123 124 125 CONECT 30 28 31 76 126 CONECT 31 30 32 127 CONECT 32 31 33 128 CONECT 33 32 34 75 129 CONECT 34 33 35 70 130 CONECT 35 34 36 CONECT 36 35 37 69 131 CONECT 37 36 38 132 133 CONECT 38 37 39 134 135 CONECT 39 38 40 67 136 CONECT 40 39 41 CONECT 41 40 42 66 137 CONECT 42 41 43 138 139 CONECT 43 42 44 53 140 CONECT 44 43 45 CONECT 45 44 46 52 141 CONECT 46 45 47 142 143 CONECT 47 46 48 144 145 CONECT 48 47 49 50 146 CONECT 49 48 147 CONECT 50 48 51 52 148 CONECT 51 50 149 150 151 CONECT 52 50 45 CONECT 53 43 54 64 152 CONECT 54 53 55 CONECT 55 54 56 63 153 CONECT 56 55 57 154 155 CONECT 57 56 58 59 156 CONECT 58 57 157 CONECT 59 57 60 61 158 CONECT 60 59 159 CONECT 61 59 62 63 160 CONECT 62 61 161 162 163 CONECT 63 61 55 CONECT 64 53 65 66 164 CONECT 65 64 165 166 167 CONECT 66 64 41 CONECT 67 39 68 69 168 CONECT 68 67 169 170 171 CONECT 69 67 36 CONECT 70 34 71 72 172 CONECT 71 70 173 174 175 CONECT 72 70 73 176 177 CONECT 73 72 74 75 178 CONECT 74 73 179 180 181 CONECT 75 73 76 33 182 CONECT 76 75 77 78 30 CONECT 77 76 183 184 185 CONECT 78 76 79 80 CONECT 79 78 186 CONECT 80 78 81 86 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 86 6 CONECT 85 84 3 187 188 CONECT 86 84 87 80 CONECT 87 86 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 3 CONECT 94 4 CONECT 95 5 CONECT 96 6 CONECT 97 7 CONECT 98 9 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 12 CONECT 103 13 CONECT 104 13 CONECT 105 15 CONECT 106 15 CONECT 107 15 CONECT 108 16 CONECT 109 17 CONECT 110 18 CONECT 111 20 CONECT 112 20 CONECT 113 20 CONECT 114 22 CONECT 115 23 CONECT 116 23 CONECT 117 23 CONECT 118 25 CONECT 119 26 CONECT 120 26 CONECT 121 26 CONECT 122 27 CONECT 123 29 CONECT 124 29 CONECT 125 29 CONECT 126 30 CONECT 127 31 CONECT 128 32 CONECT 129 33 CONECT 130 34 CONECT 131 36 CONECT 132 37 CONECT 133 37 CONECT 134 38 CONECT 135 38 CONECT 136 39 CONECT 137 41 CONECT 138 42 CONECT 139 42 CONECT 140 43 CONECT 141 45 CONECT 142 46 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 48 CONECT 147 49 CONECT 148 50 CONECT 149 51 CONECT 150 51 CONECT 151 51 CONECT 152 53 CONECT 153 55 CONECT 154 56 CONECT 155 56 CONECT 156 57 CONECT 157 58 CONECT 158 59 CONECT 159 60 CONECT 160 61 CONECT 161 62 CONECT 162 62 CONECT 163 62 CONECT 164 64 CONECT 165 65 CONECT 166 65 CONECT 167 65 CONECT 168 67 CONECT 169 68 CONECT 170 68 CONECT 171 68 CONECT 172 70 CONECT 173 71 CONECT 174 71 CONECT 175 71 CONECT 176 72 CONECT 177 72 CONECT 178 73 CONECT 179 74 CONECT 180 74 CONECT 181 74 CONECT 182 75 CONECT 183 77 CONECT 184 77 CONECT 185 77 CONECT 186 79 CONECT 187 85 CONECT 188 85 MASTER 0 0 0 0 0 0 0 0 188 0 394 0 END SMILES for NP0023416 (Saccharosacrin D)[H]O\C1=C2/C(=O)O[C@]3(C2=O)C([H])([H])[C@@]([H])(C([H])=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C6([H])[H])C5([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0023416 (Saccharosacrin D)InChI=1S/C67H101NO19/c1-15-42-16-17-43-26-35(6)58(86-54-30-65(13,76)61(40(11)81-54)68-41(12)69)33(4)24-31(2)45-19-18-44-56(66(45,14)62(73)55-63(74)67(43,29-42)87-64(55)75)32(3)25-34(5)59(44)84-51-23-21-48(37(8)78-51)82-53-28-49(83-50-22-20-46(70)36(7)77-50)60(39(10)80-53)85-52-27-47(71)57(72)38(9)79-52/h16-19,24,26,32-34,36-40,42-54,56-61,70-73,76H,15,20-23,25,27-30H2,1-14H3,(H,68,69)/b31-24-,35-26-,62-55-/t32-,33-,34-,36+,37-,38-,39-,40-,42+,43-,44-,45-,46+,47+,48-,49+,50-,51-,52-,53+,54-,56+,57-,58-,59-,60-,61-,65-,66-,67+/m0/s1 3D Structure for NP0023416 (Saccharosacrin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H101NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1224.5330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1223.69678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3S,4S,6R)-6-{[(1R,3S,6S,7Z,9S,10S,11Z,16S,17S,18S,20S,21R,22R,23Z)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3S,4S,6R)-6-{[(1R,3S,6S,7Z,9S,10S,11Z,16S,17S,18S,20S,21R,22R,23Z)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1CC23OC(=O)C(C2=O)=C(O)C2(C)C4C(C)CC(C)C(OC5CCC(OC6CC(OC7CCC(O)C(C)O7)C(OC7CC(O)C(O)C(C)O7)C(C)O6)C(C)O5)C4C=CC2\C(C)=C/C(C)C(OC2CC(C)(O)C(NC(C)=O)C(C)O2)\C(C)=C/C3C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H101NO19/c1-15-42-16-17-43-26-35(6)58(86-54-30-65(13,76)61(40(11)81-54)68-41(12)69)33(4)24-31(2)45-19-18-44-56(66(45,14)62(73)55-63(74)67(43,29-42)87-64(55)75)32(3)25-34(5)59(44)84-51-23-21-48(37(8)78-51)82-53-28-49(83-50-22-20-46(70)36(7)77-50)60(39(10)80-53)85-52-27-47(71)57(72)38(9)79-52/h16-19,24,26,32-34,36-40,42-54,56-61,70-73,76H,15,20-23,25,27-30H2,1-14H3,(H,68,69)/b31-24-,35-26-,62-55+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FEGHOCVLQWUBQZ-JHZQCXLYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
