Showing NP-Card for Saccharosacrin B (NP0023414)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:29:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023414 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharosacrin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharosacrin B is found in Saccharothrix. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023414 (Saccharosacrin B)
Mrv1652307042108183D
192201 0 0 0 0 999 V2000
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M END
3D MOL for NP0023414 (Saccharosacrin B)
RDKit 3D
192201 0 0 0 0 0 0 0 0999 V2000
-2.7262 1.0559 -4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
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81190 1 0
87191 1 0
87192 1 0
M END
3D SDF for NP0023414 (Saccharosacrin B)
Mrv1652307042108183D
192201 0 0 0 0 999 V2000
-2.7262 1.0559 -4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 2.3055 -5.1727 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6548 3.2128 -4.0135 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3258 2.7287 -2.7853 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7516 2.3030 -2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2798 1.4703 -2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6388 0.8585 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
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-10.1493 -1.3783 1.2024 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4968 -1.3283 0.4776 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5476 -1.7359 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1284 1.7900 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2360 0.3698 -1.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5970 0.2053 -1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3975 0.1646 -2.3832 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6540 1.0046 -2.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3124 2.3227 -1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9060 3.2277 -2.7307 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8512 4.0040 -3.5076 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3221 5.1604 -2.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6076 4.8651 -1.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.0725 4.6873 -0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.3279 0.4432 -0.8610 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.0032 -1.1625 -1.0978 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4148 -1.5376 -2.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4571 -3.0484 -2.6702 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9841 -3.3134 -3.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3611 -3.6686 -1.6308 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6606 -3.8283 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3512 -2.9138 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6510 -2.1712 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2458 -2.1375 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2949 0.5828 0.2510 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8712 1.4214 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1211 1.1874 -0.2642 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 0.2434 0.1655 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6139 1.7197 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 -0.1840 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2658 -3.4377 2.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6420 -4.0741 2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0187 -3.0719 3.6738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3271 -2.3796 3.8972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3699 -2.3606 5.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.1052 3.1787 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5272 -0.2685 3.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6614 0.3451 4.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2460 0.8673 2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 1.6481 2.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 1.2752 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4185 2.6750 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 3.6910 1.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 2.7302 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 1.4589 -0.7059 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6065 1.6213 -2.1289 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3375 0.5229 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3474 -0.5486 -0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0018 1.0939 -4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1721 0.7949 -5.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3666 0.1622 -4.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0716 2.8430 -6.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5200 1.9706 -5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 3.5842 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 4.1636 -4.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 3.6188 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3110 2.7089 -3.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3212 1.1750 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2813 1.1616 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9942 -0.8035 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7191 -3.3656 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5082 -2.8773 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5468 -3.6519 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0554 -0.3721 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6268 -0.0220 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9573 -2.3576 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1828 -0.6449 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6641 -2.8369 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2973 -1.4673 2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4866 -1.2088 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9306 -2.0120 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6809 -0.0282 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2105 1.2229 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1786 3.8191 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4544 2.8129 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6824 2.7085 2.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0626 0.4656 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8766 1.5510 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0177 2.3943 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3278 2.1985 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6826 -2.0309 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9107 -4.1003 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0259 -3.7465 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4030 -4.1073 2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8147 -0.8459 3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7492 1.5109 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 1.6690 3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 1.1055 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5640 -1.7531 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 -2.9877 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 -3.1255 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9041 -0.5003 1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1703 -1.5673 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5106 -1.5459 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6579 -2.9740 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3694 -3.1426 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 -2.1013 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5221 -0.4644 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 -1.1086 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6938 -0.7356 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6623 -0.8664 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8073 0.5953 -3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3419 0.8720 -2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 2.6925 -3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0453 3.3141 -3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3144 4.3487 -4.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7731 6.1266 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2241 5.2304 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0343 3.9810 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9360 5.6924 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1469 3.9667 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6087 6.0594 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8130 5.9872 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2932 6.8467 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2180 1.0233 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5359 -0.2377 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3903 -1.1492 -2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6749 -1.1492 -3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4257 -3.4170 -2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7824 -4.2791 -4.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9688 -4.6932 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6214 -4.2731 -3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3130 -3.6876 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5123 -2.8931 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6740 -1.6820 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8421 -1.4876 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9954 -0.3955 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1410 2.2156 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1688 0.7839 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7935 1.9687 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -0.1089 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 2.0184 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6763 2.2811 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 2.1475 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 -4.1245 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5694 -5.0273 2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 -4.3339 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -3.4396 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 -4.0091 4.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -2.4050 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -3.1408 3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 -3.4464 5.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 -1.8305 5.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 -2.1781 5.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 -0.4618 3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 1.4397 4.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -0.0074 5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5788 0.0713 4.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2026 1.4448 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 1.9025 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 0.6402 -2.5754 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 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 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
15 16 1 0 0 0 0
15 17 1 6 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
11 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 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
39 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
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
45 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
58 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
63 64 1 0 0 0 0
63 65 1 0 0 0 0
55 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
41 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
35 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 1 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
86 85 1 1 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 2 0 0 0 0
87 4 1 0 0 0 0
86 7 1 0 0 0 0
25 13 1 0 0 0 0
78 31 1 0 0 0 0
88 82 1 0 0 0 0
77 34 1 0 0 0 0
71 37 1 0 0 0 0
68 43 1 0 0 0 0
54 47 1 0 0 0 0
65 57 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
2 93 1 0 0 0 0
2 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
4 97 1 1 0 0 0
5 98 1 0 0 0 0
6 99 1 0 0 0 0
7100 1 1 0 0 0
8101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
10104 1 0 0 0 0
11105 1 1 0 0 0
13106 1 1 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
16111 1 0 0 0 0
17112 1 0 0 0 0
18113 1 6 0 0 0
19114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
21117 1 0 0 0 0
23118 1 6 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
24121 1 0 0 0 0
26122 1 1 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
27125 1 0 0 0 0
28126 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
30129 1 0 0 0 0
31130 1 1 0 0 0
32131 1 0 0 0 0
33132 1 0 0 0 0
34133 1 6 0 0 0
35134 1 1 0 0 0
37135 1 1 0 0 0
38136 1 0 0 0 0
38137 1 0 0 0 0
39138 1 6 0 0 0
40139 1 0 0 0 0
41140 1 1 0 0 0
43141 1 1 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
45144 1 6 0 0 0
47145 1 6 0 0 0
48146 1 0 0 0 0
48147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
50150 1 1 0 0 0
51151 1 0 0 0 0
52152 1 1 0 0 0
53153 1 0 0 0 0
53154 1 0 0 0 0
53155 1 0 0 0 0
55156 1 1 0 0 0
57157 1 1 0 0 0
58158 1 0 0 0 0
58159 1 0 0 0 0
59160 1 6 0 0 0
60161 1 0 0 0 0
61162 1 1 0 0 0
62163 1 0 0 0 0
63164 1 1 0 0 0
64165 1 0 0 0 0
64166 1 0 0 0 0
64167 1 0 0 0 0
66168 1 1 0 0 0
67169 1 0 0 0 0
67170 1 0 0 0 0
67171 1 0 0 0 0
69172 1 1 0 0 0
70173 1 0 0 0 0
70174 1 0 0 0 0
70175 1 0 0 0 0
72176 1 6 0 0 0
73177 1 0 0 0 0
73178 1 0 0 0 0
73179 1 0 0 0 0
74180 1 0 0 0 0
74181 1 0 0 0 0
75182 1 6 0 0 0
76183 1 0 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
77186 1 1 0 0 0
79187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
81190 1 0 0 0 0
87191 1 0 0 0 0
87192 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023414
> <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])(O[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])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H103NO20/c1-15-16-42-17-18-43-25-35(6)58(88-54-30-66(13,78)62(40(11)83-54)69-41(12)70)33(4)23-31(2)45-20-19-44-56(67(45,14)63(75)55-64(76)68(43,29-42)89-65(55)77)32(3)24-34(5)59(44)85-52-27-48(73)60(38(9)81-52)86-53-28-49(84-50-22-21-46(71)36(7)79-50)61(39(10)82-53)87-51-26-47(72)57(74)37(8)80-51/h17-20,23,25,32-34,36-40,42-54,56-62,71-75,78H,15-16,21-22,24,26-30H2,1-14H3,(H,69,70)/b31-23-,35-25-,63-55-/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-,62+,66+,67+,68-/m1/s1
> <INCHI_KEY>
FTJFZVCDBWMLHW-UHDYKVANSA-N
> <FORMULA>
C68H103NO20
> <MOLECULAR_WEIGHT>
1254.559
> <EXACT_MASS>
1253.707344721
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
138.0779126999189
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3S,4S,6S)-6-{[(1R,3R,6S,7Z,9S,11Z,13R,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-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>
3.86
> <JCHEM_LOGP>
7.418520753333333
> <ALOGPS_LOGS>
-5.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.865692652256524
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5852855998331727
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1844981556404317
> <JCHEM_POLAR_SURFACE_AREA>
286.15
> <JCHEM_REFRACTIVITY>
326.6119999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.26e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4S,6S)-6-{[(1R,3R,6S,7Z,9S,11Z,13R,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-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 NP0023414 (Saccharosacrin B)
RDKit 3D
192201 0 0 0 0 0 0 0 0999 V2000
-2.7262 1.0559 -4.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 2.3055 -5.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 3.2128 -4.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 2.7287 -2.7853 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7516 2.3030 -2.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2798 1.4703 -2.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6388 0.8585 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5371 -0.5797 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0054 -1.5991 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023414 (Saccharosacrin B)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 -2.726 1.056 -4.982 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.536 2.305 -5.173 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.655 3.213 -4.013 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.326 2.729 -2.785 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.752 2.303 -2.994 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.280 1.470 -2.142 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.639 0.859 -0.943 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.537 -0.580 -1.232 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.005 -1.599 -0.554 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.668 -2.996 -1.042 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.835 -1.440 0.579 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.103 -1.897 0.104 0.00 0.00 O+0 HETATM 13 C UNK 0 -9.093 -0.935 0.184 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.149 -1.378 1.202 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.497 -1.328 0.478 0.00 0.00 C+0 HETATM 16 C UNK 0 -12.548 -1.736 1.462 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.450 -2.289 -0.527 0.00 0.00 O+0 HETATM 18 C UNK 0 -11.729 0.046 -0.089 0.00 0.00 C+0 HETATM 19 N UNK 0 -11.932 1.040 0.915 0.00 0.00 N+0 HETATM 20 C UNK 0 -13.128 1.790 0.948 0.00 0.00 C+0 HETATM 21 C UNK 0 -13.424 2.840 1.951 0.00 0.00 C+0 HETATM 22 O UNK 0 -14.031 1.585 0.085 0.00 0.00 O+0 HETATM 23 C UNK 0 -10.593 0.365 -1.042 0.00 0.00 C+0 HETATM 24 C UNK 0 -9.958 1.705 -0.773 0.00 0.00 C+0 HETATM 25 O UNK 0 -9.641 -0.618 -1.025 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.507 -2.071 1.943 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.436 -3.509 2.072 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.090 -1.106 2.954 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.927 -0.462 2.990 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.167 1.021 3.248 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.716 -1.159 2.845 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.324 -2.182 1.932 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.075 -2.309 1.425 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.928 -1.411 1.734 0.00 0.00 C+0 HETATM 35 C UNK 0 0.377 -2.078 1.564 0.00 0.00 C+0 HETATM 36 O UNK 0 0.809 -2.033 0.284 0.00 0.00 O+0 HETATM 37 C UNK 0 2.105 -1.571 0.177 0.00 0.00 C+0 HETATM 38 C UNK 0 2.915 -2.390 -0.735 0.00 0.00 C+0 HETATM 39 C UNK 0 3.776 -1.472 -1.614 0.00 0.00 C+0 HETATM 40 O UNK 0 2.995 -0.827 -2.532 0.00 0.00 O+0 HETATM 41 C UNK 0 4.471 -0.529 -0.642 0.00 0.00 C+0 HETATM 42 O UNK 0 5.236 0.370 -1.359 0.00 0.00 O+0 HETATM 43 C UNK 0 6.597 0.205 -1.135 0.00 0.00 C+0 HETATM 44 C UNK 0 7.397 0.165 -2.383 0.00 0.00 C+0 HETATM 45 C UNK 0 8.654 1.005 -2.126 0.00 0.00 C+0 HETATM 46 O UNK 0 8.312 2.323 -1.880 0.00 0.00 O+0 HETATM 47 C UNK 0 8.906 3.228 -2.731 0.00 0.00 C+0 HETATM 48 C UNK 0 7.851 4.004 -3.508 0.00 0.00 C+0 HETATM 49 C UNK 0 7.322 5.160 -2.685 0.00 0.00 C+0 HETATM 50 C UNK 0 7.608 4.865 -1.235 0.00 0.00 C+0 HETATM 51 O UNK 0 7.161 5.951 -0.465 0.00 0.00 O+0 HETATM 52 C UNK 0 9.072 4.687 -0.957 0.00 0.00 C+0 HETATM 53 C UNK 0 9.715 5.966 -0.486 0.00 0.00 C+0 HETATM 54 O UNK 0 9.745 4.114 -2.038 0.00 0.00 O+0 HETATM 55 C UNK 0 9.328 0.443 -0.861 0.00 0.00 C+0 HETATM 56 O UNK 0 9.641 -0.858 -1.150 0.00 0.00 O+0 HETATM 57 C UNK 0 11.003 -1.163 -1.098 0.00 0.00 C+0 HETATM 58 C UNK 0 11.415 -1.538 -2.508 0.00 0.00 C+0 HETATM 59 C UNK 0 11.457 -3.048 -2.670 0.00 0.00 C+0 HETATM 60 O UNK 0 11.984 -3.313 -3.923 0.00 0.00 O+0 HETATM 61 C UNK 0 12.361 -3.669 -1.631 0.00 0.00 C+0 HETATM 62 O UNK 0 13.661 -3.828 -2.112 0.00 0.00 O+0 HETATM 63 C UNK 0 12.351 -2.914 -0.339 0.00 0.00 C+0 HETATM 64 C UNK 0 13.651 -2.171 -0.098 0.00 0.00 C+0 HETATM 65 O UNK 0 11.246 -2.138 -0.170 0.00 0.00 O+0 HETATM 66 C UNK 0 8.295 0.583 0.251 0.00 0.00 C+0 HETATM 67 C UNK 0 8.871 1.421 1.347 0.00 0.00 C+0 HETATM 68 O UNK 0 7.121 1.187 -0.264 0.00 0.00 O+0 HETATM 69 C UNK 0 3.472 0.243 0.166 0.00 0.00 C+0 HETATM 70 C UNK 0 3.614 1.720 0.133 0.00 0.00 C+0 HETATM 71 O UNK 0 2.157 -0.184 -0.159 0.00 0.00 O+0 HETATM 72 C UNK 0 0.266 -3.438 2.223 0.00 0.00 C+0 HETATM 73 C UNK 0 1.642 -4.074 2.190 0.00 0.00 C+0 HETATM 74 C UNK 0 0.019 -3.072 3.674 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.327 -2.380 3.897 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.370 -2.361 5.408 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.271 -1.105 3.179 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.527 -0.269 3.015 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.661 0.345 4.441 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.246 0.867 2.203 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.149 1.648 2.578 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.910 1.275 1.131 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.418 2.675 0.930 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.249 3.691 1.665 0.00 0.00 O+0 HETATM 85 O UNK 0 -4.153 2.730 -0.253 0.00 0.00 O+0 HETATM 86 C UNK 0 -4.290 1.459 -0.706 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.607 1.621 -2.129 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.337 0.523 0.060 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.347 -0.549 -0.625 0.00 0.00 O+0 HETATM 90 H UNK 0 -2.002 1.094 -4.153 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.172 0.795 -5.950 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.367 0.162 -4.833 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.072 2.843 -6.056 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.520 1.971 -5.584 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.608 3.584 -3.795 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.147 4.164 -4.413 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.383 3.619 -2.086 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.311 2.709 -3.867 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.321 1.175 -2.331 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.281 1.162 -0.113 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.994 -0.804 -2.172 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.719 -3.366 -0.659 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.508 -2.877 -2.156 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.547 -3.652 -0.911 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.055 -0.372 0.881 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.627 -0.022 0.601 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.957 -2.358 1.632 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.183 -0.645 2.015 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.664 -2.837 1.418 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.297 -1.467 2.509 0.00 0.00 H+0 HETATM 111 H UNK 0 -13.487 -1.209 1.212 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.931 -2.012 -1.348 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.681 -0.028 -0.694 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.210 1.223 1.637 0.00 0.00 H+0 HETATM 115 H UNK 0 -13.179 3.819 1.445 0.00 0.00 H+0 HETATM 116 H UNK 0 -14.454 2.813 2.313 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.682 2.708 2.778 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.063 0.466 -2.062 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.877 1.551 -0.607 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.018 2.394 -1.650 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.328 2.199 0.152 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.683 -2.031 2.261 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.911 -4.100 1.289 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.026 -3.747 3.094 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.403 -4.107 2.100 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.815 -0.846 3.798 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.749 1.511 2.410 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.387 1.669 3.454 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.865 1.105 4.145 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.564 -1.753 3.847 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.904 -2.988 1.510 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.857 -3.126 0.722 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.904 -0.500 1.106 0.00 0.00 H+0 HETATM 134 H UNK 0 1.170 -1.567 2.208 0.00 0.00 H+0 HETATM 135 H UNK 0 2.511 -1.546 1.219 0.00 0.00 H+0 HETATM 136 H UNK 0 3.658 -2.974 -0.119 0.00 0.00 H+0 HETATM 137 H UNK 0 2.369 -3.143 -1.329 0.00 0.00 H+0 HETATM 138 H UNK 0 4.546 -2.101 -2.085 0.00 0.00 H+0 HETATM 139 H UNK 0 3.522 -0.464 -3.283 0.00 0.00 H+0 HETATM 140 H UNK 0 5.166 -1.109 0.010 0.00 0.00 H+0 HETATM 141 H UNK 0 6.694 -0.736 -0.518 0.00 0.00 H+0 HETATM 142 H UNK 0 7.662 -0.866 -2.658 0.00 0.00 H+0 HETATM 143 H UNK 0 6.807 0.595 -3.224 0.00 0.00 H+0 HETATM 144 H UNK 0 9.342 0.872 -2.957 0.00 0.00 H+0 HETATM 145 H UNK 0 9.530 2.692 -3.459 0.00 0.00 H+0 HETATM 146 H UNK 0 7.045 3.314 -3.766 0.00 0.00 H+0 HETATM 147 H UNK 0 8.314 4.349 -4.444 0.00 0.00 H+0 HETATM 148 H UNK 0 7.773 6.127 -2.975 0.00 0.00 H+0 HETATM 149 H UNK 0 6.224 5.230 -2.793 0.00 0.00 H+0 HETATM 150 H UNK 0 7.034 3.981 -0.885 0.00 0.00 H+0 HETATM 151 H UNK 0 6.936 5.692 0.462 0.00 0.00 H+0 HETATM 152 H UNK 0 9.147 3.967 -0.103 0.00 0.00 H+0 HETATM 153 H UNK 0 9.609 6.059 0.611 0.00 0.00 H+0 HETATM 154 H UNK 0 10.813 5.987 -0.723 0.00 0.00 H+0 HETATM 155 H UNK 0 9.293 6.847 -1.015 0.00 0.00 H+0 HETATM 156 H UNK 0 10.218 1.023 -0.654 0.00 0.00 H+0 HETATM 157 H UNK 0 11.536 -0.238 -0.811 0.00 0.00 H+0 HETATM 158 H UNK 0 12.390 -1.149 -2.806 0.00 0.00 H+0 HETATM 159 H UNK 0 10.675 -1.149 -3.231 0.00 0.00 H+0 HETATM 160 H UNK 0 10.426 -3.417 -2.621 0.00 0.00 H+0 HETATM 161 H UNK 0 11.782 -4.279 -4.128 0.00 0.00 H+0 HETATM 162 H UNK 0 11.969 -4.693 -1.457 0.00 0.00 H+0 HETATM 163 H UNK 0 13.621 -4.273 -3.007 0.00 0.00 H+0 HETATM 164 H UNK 0 12.313 -3.688 0.491 0.00 0.00 H+0 HETATM 165 H UNK 0 14.512 -2.893 -0.083 0.00 0.00 H+0 HETATM 166 H UNK 0 13.674 -1.682 0.885 0.00 0.00 H+0 HETATM 167 H UNK 0 13.842 -1.488 -0.948 0.00 0.00 H+0 HETATM 168 H UNK 0 7.995 -0.396 0.658 0.00 0.00 H+0 HETATM 169 H UNK 0 8.141 2.216 1.654 0.00 0.00 H+0 HETATM 170 H UNK 0 9.169 0.784 2.227 0.00 0.00 H+0 HETATM 171 H UNK 0 9.793 1.969 1.050 0.00 0.00 H+0 HETATM 172 H UNK 0 3.593 -0.109 1.226 0.00 0.00 H+0 HETATM 173 H UNK 0 4.460 2.018 -0.536 0.00 0.00 H+0 HETATM 174 H UNK 0 2.676 2.281 -0.108 0.00 0.00 H+0 HETATM 175 H UNK 0 3.915 2.147 1.136 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.437 -4.125 1.787 0.00 0.00 H+0 HETATM 177 H UNK 0 1.569 -5.027 2.768 0.00 0.00 H+0 HETATM 178 H UNK 0 1.916 -4.334 1.165 0.00 0.00 H+0 HETATM 179 H UNK 0 2.400 -3.440 2.701 0.00 0.00 H+0 HETATM 180 H UNK 0 0.073 -4.009 4.260 0.00 0.00 H+0 HETATM 181 H UNK 0 0.857 -2.405 3.971 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.049 -3.141 3.587 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.182 -3.446 5.707 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.512 -1.831 5.871 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.342 -2.178 5.861 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.515 -0.462 3.662 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.398 1.440 4.448 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.841 -0.007 5.075 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.579 0.071 4.935 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.203 1.445 2.287 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.576 1.903 -1.891 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.646 0.640 -2.575 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 1 3 93 94 CONECT 3 2 4 95 96 CONECT 4 3 5 87 97 CONECT 5 4 6 98 CONECT 6 5 7 99 CONECT 7 6 8 86 100 CONECT 8 7 9 101 CONECT 9 8 10 11 CONECT 10 9 102 103 104 CONECT 11 9 12 26 105 CONECT 12 11 13 CONECT 13 12 14 25 106 CONECT 14 13 15 107 108 CONECT 15 14 16 17 18 CONECT 16 15 109 110 111 CONECT 17 15 112 CONECT 18 15 19 23 113 CONECT 19 18 20 114 CONECT 20 19 21 22 CONECT 21 20 115 116 117 CONECT 22 20 CONECT 23 18 24 25 118 CONECT 24 23 119 120 121 CONECT 25 23 13 CONECT 26 11 27 28 122 CONECT 27 26 123 124 125 CONECT 28 26 29 126 CONECT 29 28 30 31 CONECT 30 29 127 128 129 CONECT 31 29 32 78 130 CONECT 32 31 33 131 CONECT 33 32 34 132 CONECT 34 33 35 77 133 CONECT 35 34 36 72 134 CONECT 36 35 37 CONECT 37 36 38 71 135 CONECT 38 37 39 136 137 CONECT 39 38 40 41 138 CONECT 40 39 139 CONECT 41 39 42 69 140 CONECT 42 41 43 CONECT 43 42 44 68 141 CONECT 44 43 45 142 143 CONECT 45 44 46 55 144 CONECT 46 45 47 CONECT 47 46 48 54 145 CONECT 48 47 49 146 147 CONECT 49 48 50 148 149 CONECT 50 49 51 52 150 CONECT 51 50 151 CONECT 52 50 53 54 152 CONECT 53 52 153 154 155 CONECT 54 52 47 CONECT 55 45 56 66 156 CONECT 56 55 57 CONECT 57 56 58 65 157 CONECT 58 57 59 158 159 CONECT 59 58 60 61 160 CONECT 60 59 161 CONECT 61 59 62 63 162 CONECT 62 61 163 CONECT 63 61 64 65 164 CONECT 64 63 165 166 167 CONECT 65 63 57 CONECT 66 55 67 68 168 CONECT 67 66 169 170 171 CONECT 68 66 43 CONECT 69 41 70 71 172 CONECT 70 69 173 174 175 CONECT 71 69 37 CONECT 72 35 73 74 176 CONECT 73 72 177 178 179 CONECT 74 72 75 180 181 CONECT 75 74 76 77 182 CONECT 76 75 183 184 185 CONECT 77 75 78 34 186 CONECT 78 77 79 80 31 CONECT 79 78 187 188 189 CONECT 80 78 81 82 CONECT 81 80 190 CONECT 82 80 83 88 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 88 7 CONECT 87 86 4 191 192 CONECT 88 86 89 82 CONECT 89 88 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 2 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 5 CONECT 99 6 CONECT 100 7 CONECT 101 8 CONECT 102 10 CONECT 103 10 CONECT 104 10 CONECT 105 11 CONECT 106 13 CONECT 107 14 CONECT 108 14 CONECT 109 16 CONECT 110 16 CONECT 111 16 CONECT 112 17 CONECT 113 18 CONECT 114 19 CONECT 115 21 CONECT 116 21 CONECT 117 21 CONECT 118 23 CONECT 119 24 CONECT 120 24 CONECT 121 24 CONECT 122 26 CONECT 123 27 CONECT 124 27 CONECT 125 27 CONECT 126 28 CONECT 127 30 CONECT 128 30 CONECT 129 30 CONECT 130 31 CONECT 131 32 CONECT 132 33 CONECT 133 34 CONECT 134 35 CONECT 135 37 CONECT 136 38 CONECT 137 38 CONECT 138 39 CONECT 139 40 CONECT 140 41 CONECT 141 43 CONECT 142 44 CONECT 143 44 CONECT 144 45 CONECT 145 47 CONECT 146 48 CONECT 147 48 CONECT 148 49 CONECT 149 49 CONECT 150 50 CONECT 151 51 CONECT 152 52 CONECT 153 53 CONECT 154 53 CONECT 155 53 CONECT 156 55 CONECT 157 57 CONECT 158 58 CONECT 159 58 CONECT 160 59 CONECT 161 60 CONECT 162 61 CONECT 163 62 CONECT 164 63 CONECT 165 64 CONECT 166 64 CONECT 167 64 CONECT 168 66 CONECT 169 67 CONECT 170 67 CONECT 171 67 CONECT 172 69 CONECT 173 70 CONECT 174 70 CONECT 175 70 CONECT 176 72 CONECT 177 73 CONECT 178 73 CONECT 179 73 CONECT 180 74 CONECT 181 74 CONECT 182 75 CONECT 183 76 CONECT 184 76 CONECT 185 76 CONECT 186 77 CONECT 187 79 CONECT 188 79 CONECT 189 79 CONECT 190 81 CONECT 191 87 CONECT 192 87 MASTER 0 0 0 0 0 0 0 0 192 0 402 0 END SMILES for NP0023414 (Saccharosacrin B)[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])(O[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])C([H])([H])[H] INCHI for NP0023414 (Saccharosacrin B)InChI=1S/C68H103NO20/c1-15-16-42-17-18-43-25-35(6)58(88-54-30-66(13,78)62(40(11)83-54)69-41(12)70)33(4)23-31(2)45-20-19-44-56(67(45,14)63(75)55-64(76)68(43,29-42)89-65(55)77)32(3)24-34(5)59(44)85-52-27-48(73)60(38(9)81-52)86-53-28-49(84-50-22-21-46(71)36(7)79-50)61(39(10)82-53)87-51-26-47(72)57(74)37(8)80-51/h17-20,23,25,32-34,36-40,42-54,56-62,71-75,78H,15-16,21-22,24,26-30H2,1-14H3,(H,69,70)/b31-23-,35-25-,63-55-/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-,62+,66+,67+,68-/m1/s1 3D Structure for NP0023414 (Saccharosacrin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H103NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1254.5590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1253.70734 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3S,4S,6S)-6-{[(1R,3R,6S,7Z,9S,11Z,13R,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-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-[(2R,3S,4S,6S)-6-{[(1R,3R,6S,7Z,9S,11Z,13R,16S,17R,18S,20R,21S,22R,23Z)-17-{[(2R,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-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 | CCCC1CC23OC(=O)C(C2=O)=C(O)C2(C)C4C(C)CC(C)C(OC5CC(O)C(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/C68H103NO20/c1-15-16-42-17-18-43-25-35(6)58(88-54-30-66(13,78)62(40(11)83-54)69-41(12)70)33(4)23-31(2)45-20-19-44-56(67(45,14)63(75)55-64(76)68(43,29-42)89-65(55)77)32(3)24-34(5)59(44)85-52-27-48(73)60(38(9)81-52)86-53-28-49(84-50-22-21-46(71)36(7)79-50)61(39(10)82-53)87-51-26-47(72)57(74)37(8)80-51/h17-20,23,25,32-34,36-40,42-54,56-62,71-75,78H,15-16,21-22,24,26-30H2,1-14H3,(H,69,70)/b31-23-,35-25-,63-55+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FTJFZVCDBWMLHW-UHDYKVANSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
