Showing NP-Card for Saquayamycin Z (NP0005819)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:58:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005819 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saquayamycin Z | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saquayamycin Z belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Saquayamycin Z is found in Micromonospora. Saquayamycin Z was first documented in 2005 (PMID: 15835721). Based on a literature review very few articles have been published on Saquayamycin Z. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005819 (Saquayamycin Z)
Mrv1652307012118053D
203215 0 0 0 0 999 V2000
23.5205 -0.2095 2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9777 -1.0614 1.4890 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7887 -0.5041 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7466 -0.5470 1.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5018 -0.5642 1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7441 0.5766 1.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4832 1.1473 0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8218 -0.0177 -0.6111 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6406 -0.5541 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5715 0.2999 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3612 -0.2084 -0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3858 -0.1755 0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9783 -0.5487 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7015 1.1790 1.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1767 1.5905 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4447 0.5171 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2517 0.9305 -1.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1103 0.4548 -2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6550 1.4447 -3.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6395 0.3505 -3.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9468 -0.6111 -2.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4644 -0.4287 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 0.4186 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.6126 -3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.0662 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 0.0902 -2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.8601 -3.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -0.5892 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 -1.4134 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.1052 0.3992 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1190 1.5286 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3494 1.7919 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8442 0.5470 -1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8660 0.7183 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9469 -0.9011 1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3544 0.2657 2.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3293 0.1712 3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7190 -1.6280 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6613 -2.5297 2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7708 -2.4241 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4615 -3.4057 1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5627 -0.5180 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9335 -0.3306 3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5315 0.8707 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7051 -1.0381 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7390 0.4313 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2701 1.3036 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7470 1.9653 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4194 1.3841 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5313 0.3767 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.3854 -1.5641 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
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79182 1 0 0 0 0
81183 1 1 0 0 0
82184 1 0 0 0 0
82185 1 0 0 0 0
82186 1 0 0 0 0
84187 1 0 0 0 0
84188 1 0 0 0 0
88189 1 0 0 0 0
90190 1 1 0 0 0
91191 1 0 0 0 0
91192 1 0 0 0 0
91193 1 0 0 0 0
93194 1 6 0 0 0
94195 1 0 0 0 0
94196 1 0 0 0 0
94197 1 0 0 0 0
96198 1 1 0 0 0
97199 1 0 0 0 0
97200 1 0 0 0 0
97201 1 0 0 0 0
98202 1 0 0 0 0
99203 1 0 0 0 0
M END
3D MOL for NP0005819 (Saquayamycin Z)
RDKit 3D
203215 0 0 0 0 0 0 0 0999 V2000
23.5205 -0.2095 2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9777 -1.0614 1.4890 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7887 -0.5041 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7466 -0.5470 1.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5018 -0.5642 1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7441 0.5766 1.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4832 1.1473 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8218 -0.0177 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6406 -0.5541 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5715 0.2999 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3612 -0.2084 -0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3858 -0.1755 0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9783 -0.5487 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7015 1.1790 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1767 1.5905 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4447 0.5171 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2517 0.9305 -1.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1103 0.4548 -2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6550 1.4447 -3.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6395 0.3505 -3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9468 -0.6111 -2.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4644 -0.4287 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 0.4186 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.6126 -3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.0662 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 0.0902 -2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.8601 -3.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -0.5892 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 -1.4134 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -1.5548 -0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -0.9212 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 -1.0953 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 -1.9620 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 -2.1258 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 -1.9919 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 -1.1244 -0.7111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4588 -0.1903 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8440 -1.9199 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.2235 -2.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9790 -2.3134 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -0.7878 -1.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 -0.0558 -2.8621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8284 -0.8155 -3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 -0.9012 -2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2828 -0.1077 -0.8405 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4184 0.1172 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2435 -0.6057 1.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5299 0.1265 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9993 0.0071 2.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6860 0.3189 1.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6504 1.2733 1.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4358 2.5900 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6971 3.2337 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6090 2.2012 -0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8903 2.2782 0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8479 2.7879 -0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.9183 1.7697 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6286 1.4163 0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.5010 0.0367 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7318 -0.5774 0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.9635 -1.4978 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0520 -2.6981 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5369 -2.9077 1.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.2526 -4.2798 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5843 -2.5433 2.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.8094 -3.4013 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9714 -1.2091 2.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1074 2.1908 1.8365 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.0741 2.1270 2.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9716 3.6376 1.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0057 4.2696 2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5038 3.8947 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0561 0.8377 0.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8893 -0.2327 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8748 0.6742 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2467 -1.4740 3.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8872 -1.6277 4.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3498 -2.3128 2.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0364 -3.6362 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1208 -1.7191 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 1.2042 -1.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0064 2.0324 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 1.1797 -2.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 -0.1933 -3.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 -0.5817 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 -1.0116 -3.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 -0.3559 -1.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1352 1.0352 -1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4752 -0.6848 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1052 0.3992 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1190 1.5286 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3494 1.7919 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8442 0.5470 -1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8660 0.7183 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9469 -0.9011 1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3544 0.2657 2.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3293 0.1712 3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7190 -1.6280 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6613 -2.5297 2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7708 -2.4241 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4615 -3.4057 1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5627 -0.5180 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9335 -0.3306 3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5315 0.8707 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7051 -1.0381 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7390 0.4313 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2701 1.3036 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7470 1.9653 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4194 1.3841 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5313 0.3767 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5889 -0.8066 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3854 -1.5641 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5057 -1.2741 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5827 -0.9064 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3419 -0.9758 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3953 1.9663 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8505 1.1458 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6769 2.5523 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2117 2.0223 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6072 -0.4864 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6001 1.1307 -4.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5956 0.0956 -4.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1937 1.3731 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0802 -1.6305 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 0.9253 -3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 1.2612 -4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -2.4471 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 -2.7860 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -2.5382 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 0.6508 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -2.2918 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -2.8260 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -1.7797 -4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 -3.0064 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 -2.8198 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 0.0738 -3.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6228 -1.7780 -3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 -0.1720 -3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8205 -0.6012 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8647 -1.9551 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5669 -0.7624 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2413 -1.1103 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2266 1.2049 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9500 -0.2466 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3022 0.6302 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6139 1.4511 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9636 3.2852 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6973 2.4249 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2813 3.6951 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4333 4.0168 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6558 2.4759 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4605 3.1020 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6344 2.2299 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4236 0.8768 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7090 1.7038 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5076 0.2319 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7863 -0.9555 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0136 -1.8650 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5880 -3.6342 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1780 -2.5167 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5781 -2.3691 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1250 -4.7295 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1870 -2.8240 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7428 -2.7639 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8042 -3.9789 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0012 -4.0803 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1937 1.7728 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7369 2.6625 3.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9767 4.1211 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5328 4.7904 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4012 5.0565 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2763 3.5038 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0222 0.8328 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8144 -0.3776 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0417 -0.1207 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3232 -1.2107 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3219 -1.7324 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7753 -0.7922 4.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3670 -2.5116 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9178 -4.3529 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1423 -3.4747 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6781 -4.0710 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3034 1.8177 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6436 2.2522 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5866 1.4199 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 2.9231 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 0.8340 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 -0.2269 -4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 1.5326 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4770 0.1415 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1589 1.3366 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9691 1.7428 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5332 2.5027 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9977 -0.0336 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3852 0.9783 -3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5567 1.5658 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4602 -0.2272 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6465 1.0761 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9841 -0.8482 3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5697 0.8678 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2920 0.4409 4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8831 -1.6994 3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6339 -3.3414 3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
29 34 1 0
34 35 2 0
35 36 1 0
36 37 1 1
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 1
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
58 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
54 73 1 0
73 74 1 0
73 75 1 0
49 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
78 80 1 0
45 81 1 0
81 82 1 0
81 83 1 0
39 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 1
21 89 1 0
89 90 1 0
90 91 1 0
15 92 1 0
92 93 1 0
93 94 1 0
9 95 1 0
95 96 1 0
96 97 1 0
4 98 1 0
98 99 2 0
99100 1 0
100101 2 0
100 2 1 0
96 6 1 0
93 11 1 0
90 17 1 0
32 22 1 0
87 36 1 0
31 25 1 0
83 42 1 0
87 28 1 0
80 47 1 0
75 51 1 0
72 56 1 0
67 60 1 0
1102 1 0
1103 1 0
1104 1 0
2105 1 6
4106 1 1
6107 1 1
7108 1 0
7109 1 0
8110 1 0
8111 1 0
9112 1 6
11113 1 6
12114 1 6
13115 1 0
14116 1 0
14117 1 0
15118 1 1
17119 1 6
18120 1 1
19121 1 0
20122 1 0
20123 1 0
21124 1 6
23125 1 0
24126 1 0
33127 1 0
34128 1 0
35129 1 0
37130 1 0
38131 1 0
38132 1 0
40133 1 0
40134 1 0
40135 1 0
42136 1 6
43137 1 0
43138 1 0
44139 1 0
44140 1 0
45141 1 1
47142 1 1
48143 1 0
48144 1 0
49145 1 1
51146 1 1
52147 1 0
52148 1 0
53149 1 0
53150 1 0
54151 1 6
56152 1 6
57153 1 0
57154 1 0
58155 1 6
60156 1 6
61157 1 0
61158 1 0
62159 1 0
62160 1 0
63161 1 1
64162 1 0
65163 1 1
66164 1 0
66165 1 0
66166 1 0
68167 1 1
69168 1 0
70169 1 6
71170 1 0
71171 1 0
71172 1 0
73173 1 6
74174 1 0
74175 1 0
74176 1 0
76177 1 1
77178 1 0
78179 1 1
79180 1 0
79181 1 0
79182 1 0
81183 1 1
82184 1 0
82185 1 0
82186 1 0
84187 1 0
84188 1 0
88189 1 0
90190 1 1
91191 1 0
91192 1 0
91193 1 0
93194 1 6
94195 1 0
94196 1 0
94197 1 0
96198 1 1
97199 1 0
97200 1 0
97201 1 0
98202 1 0
99203 1 0
M END
3D SDF for NP0005819 (Saquayamycin Z)
Mrv1652307012118053D
203215 0 0 0 0 999 V2000
23.5205 -0.2095 2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9777 -1.0614 1.4890 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7887 -0.5041 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7466 -0.5470 1.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5018 -0.5642 1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7441 0.5766 1.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4832 1.1473 0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8218 -0.0177 -0.6111 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6406 -0.5541 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5715 0.2999 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3612 -0.2084 -0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3858 -0.1755 0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9783 -0.5487 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7015 1.1790 1.0308 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1767 1.5905 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4447 0.5171 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2517 0.9305 -1.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1103 0.4548 -2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6550 1.4447 -3.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6395 0.3505 -3.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9468 -0.6111 -2.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4644 -0.4287 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 0.4186 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.6126 -3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.0662 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 0.0902 -2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.8601 -3.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -0.5892 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 -1.4134 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0005819
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2OC3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C(=O)C([H])=C5[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(O[H])C1([H])[H])[C@@]1(O[H])C(=O)C([H])([H])[C@@](O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[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[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C7([H])[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1(O[H])C([H])=C3[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H102O29/c1-31-42(73)13-18-54(85-31)93-46-16-21-57(88-33(46)3)99-68-39(9)92-59(26-45(68)76)100-67-38(8)84-50(25-44(67)75)40-11-12-41-65(80)62-49(98-69(41)66(40)81)23-24-71(82)30-70(10,29-53(77)72(62,71)83)101-58-22-17-48(35(5)89-58)95-61-28-52(64(79)37(7)91-61)97-56-20-15-47(34(4)87-56)94-60-27-51(63(78)36(6)90-60)96-55-19-14-43(74)32(2)86-55/h11-13,18,23-24,31-39,43-48,50-52,54-61,63-64,67-68,74-76,78-79,81-83H,14-17,19-22,25-30H2,1-10H3/t31-,32-,33-,34-,35-,36+,37+,38+,39-,43-,44+,45-,46-,47-,48-,50+,51+,52+,54-,55-,56-,57-,58-,59-,60-,61-,63+,64+,67+,68+,70-,71-,72-/m0/s1
> <INCHI_KEY>
HXKIEUQACANSNK-SBCHTQRNSA-N
> <FORMULA>
C72H102O29
> <MOLECULAR_WEIGHT>
1431.579
> <EXACT_MASS>
1430.650677264
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
203
> <JCHEM_AVERAGE_POLARIZABILITY>
153.18371427704398
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7aR,9R,11aS)-4,7a,11a-trihydroxy-9-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-9-methyl-8,9,10,11,11a,12-hexahydro-7aH-5-oxatetraphene-11,12-dione
> <ALOGPS_LOGP>
1.98
> <JCHEM_LOGP>
4.4497676450000005
> <ALOGPS_LOGS>
-4.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.10250190349882
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.680933791483753
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467822767194
> <JCHEM_POLAR_SURFACE_AREA>
379.19000000000005
> <JCHEM_REFRACTIVITY>
348.9357999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7aR,9R,11aS)-4,7a,11a-trihydroxy-9-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-9-methyl-8,10-dihydro-5-oxatetraphene-11,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005819 (Saquayamycin Z)
RDKit 3D
203215 0 0 0 0 0 0 0 0999 V2000
23.5205 -0.2095 2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9777 -1.0614 1.4890 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7887 -0.5041 1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7466 -0.5470 1.9359 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5018 -0.5642 1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7441 0.5766 1.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4832 1.1473 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8218 -0.0177 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6406 -0.5541 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5715 0.2999 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3612 -0.2084 -0.2263 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3858 -0.1755 0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9783 -0.5487 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7015 1.1790 1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1767 1.5905 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4447 0.5171 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2517 0.9305 -1.3940 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1103 0.4548 -2.8290 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6550 1.4447 -3.6457 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6395 0.3505 -3.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9468 -0.6111 -2.2750 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4644 -0.4287 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9020 0.4186 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.6126 -3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 -0.0662 -2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 0.0902 -2.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 0.8601 -3.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -0.5892 -1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 -1.4134 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -1.5548 -0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2581 -0.9212 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6492 -1.0953 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1679 -1.9620 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 -2.1258 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 -1.9919 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7382 -1.1244 -0.7111 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4588 -0.1903 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8440 -1.9199 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6117 -1.2235 -2.4476 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9790 -2.3134 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 -0.7878 -1.9554 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 -0.0558 -2.8621 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8284 -0.8155 -3.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 -0.9012 -2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2828 -0.1077 -0.8405 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4184 0.1172 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2435 -0.6057 1.1444 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5299 0.1265 2.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9993 0.0071 2.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6860 0.3189 1.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6504 1.2733 1.8426 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4358 2.5900 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6971 3.2337 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6090 2.2012 -0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.8903 2.2782 0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8479 2.7879 -0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.9183 1.7697 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6286 1.4163 0.6649 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.5010 0.0367 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7318 -0.5774 0.8625 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.9635 -1.4978 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0520 -2.6981 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5369 -2.9077 1.0815 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.2526 -4.2798 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.5843 -2.5433 2.0749 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.8094 -3.4013 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9714 -1.2091 2.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.1074 2.1908 1.8365 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.0741 2.1270 2.8781 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.9716 3.6376 1.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0057 4.2696 2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5038 3.8947 0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0561 0.8377 0.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.8893 -0.2327 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8748 0.6742 1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2467 -1.4740 3.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8872 -1.6277 4.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3498 -2.3128 2.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0364 -3.6362 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1208 -1.7191 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 1.2042 -1.3259 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0064 2.0324 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9474 1.1797 -2.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8634 -0.1933 -3.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 -0.5817 -3.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 -1.0116 -3.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 -0.3559 -1.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1352 1.0352 -1.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4752 -0.6848 -1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1052 0.3992 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1190 1.5286 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3494 1.7919 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8442 0.5470 -1.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8660 0.7183 -2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9469 -0.9011 1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3544 0.2657 2.0676 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3293 0.1712 3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7190 -1.6280 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6613 -2.5297 2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7708 -2.4241 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4615 -3.4057 1.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5627 -0.5180 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9335 -0.3306 3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5315 0.8707 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7051 -1.0381 0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7390 0.4313 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2701 1.3036 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7470 1.9653 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4194 1.3841 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5313 0.3767 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5889 -0.8066 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3854 -1.5641 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5057 -1.2741 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5827 -0.9064 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3419 -0.9758 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3953 1.9663 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8505 1.1458 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6769 2.5523 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2117 2.0223 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6072 -0.4864 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6001 1.1307 -4.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5956 0.0956 -4.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1937 1.3731 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0802 -1.6305 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 0.9253 -3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 1.2612 -4.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 -2.4471 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 -2.7860 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -2.5382 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9952 0.6508 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 -2.2918 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -2.8260 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -1.7797 -4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7012 -3.0064 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0262 -2.8198 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 0.0738 -3.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6228 -1.7780 -3.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3393 -0.1720 -3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8205 -0.6012 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8647 -1.9551 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5669 -0.7624 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2413 -1.1103 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2266 1.2049 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9500 -0.2466 3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3022 0.6302 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6139 1.4511 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9636 3.2852 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6973 2.4249 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2813 3.6951 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4333 4.0168 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6558 2.4759 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4605 3.1020 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6344 2.2299 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4236 0.8768 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7090 1.7038 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5076 0.2319 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7863 -0.9555 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0136 -1.8650 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5880 -3.6342 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1780 -2.5167 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5781 -2.3691 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1250 -4.7295 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1870 -2.8240 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.7428 -2.7639 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8042 -3.9789 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.0012 -4.0803 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1937 1.7728 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7369 2.6625 3.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9767 4.1211 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5328 4.7904 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4012 5.0565 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2763 3.5038 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0222 0.8328 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8144 -0.3776 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0417 -0.1207 -1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3232 -1.2107 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3219 -1.7324 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7753 -0.7922 4.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3670 -2.5116 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9178 -4.3529 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1423 -3.4747 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6781 -4.0710 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3034 1.8177 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6436 2.2522 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5866 1.4199 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 2.9231 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9304 0.8340 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 -0.2269 -4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 1.5326 -2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4770 0.1415 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1589 1.3366 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9691 1.7428 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5332 2.5027 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9977 -0.0336 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3852 0.9783 -3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5567 1.5658 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4602 -0.2272 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6465 1.0761 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9841 -0.8482 3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5697 0.8678 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2920 0.4409 4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8831 -1.6994 3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6339 -3.3414 3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 2 0
29 30 1 0
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31 32 2 0
32 33 1 0
29 34 1 0
34 35 2 0
35 36 1 0
36 37 1 1
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 1
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
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63 64 1 0
63 65 1 0
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58 68 1 0
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54 73 1 0
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78 80 1 0
45 81 1 0
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81 83 1 0
39 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 1
21 89 1 0
89 90 1 0
90 91 1 0
15 92 1 0
92 93 1 0
93 94 1 0
9 95 1 0
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4 98 1 0
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99100 1 0
100101 2 0
100 2 1 0
96 6 1 0
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90 17 1 0
32 22 1 0
87 36 1 0
31 25 1 0
83 42 1 0
87 28 1 0
80 47 1 0
75 51 1 0
72 56 1 0
67 60 1 0
1102 1 0
1103 1 0
1104 1 0
2105 1 6
4106 1 1
6107 1 1
7108 1 0
7109 1 0
8110 1 0
8111 1 0
9112 1 6
11113 1 6
12114 1 6
13115 1 0
14116 1 0
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15118 1 1
17119 1 6
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20122 1 0
20123 1 0
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38131 1 0
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40135 1 0
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56152 1 6
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61157 1 0
61158 1 0
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65163 1 1
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68167 1 1
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71172 1 0
73173 1 6
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79180 1 0
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88189 1 0
90190 1 1
91191 1 0
91192 1 0
91193 1 0
93194 1 6
94195 1 0
94196 1 0
94197 1 0
96198 1 1
97199 1 0
97200 1 0
97201 1 0
98202 1 0
99203 1 0
M END
PDB for NP0005819 (Saquayamycin Z)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 23.520 -0.210 2.619 0.00 0.00 C+0 HETATM 2 C UNK 0 22.978 -1.061 1.489 0.00 0.00 C+0 HETATM 3 O UNK 0 21.789 -0.504 1.064 0.00 0.00 O+0 HETATM 4 C UNK 0 20.747 -0.547 1.936 0.00 0.00 C+0 HETATM 5 O UNK 0 19.502 -0.564 1.295 0.00 0.00 O+0 HETATM 6 C UNK 0 18.744 0.577 1.540 0.00 0.00 C+0 HETATM 7 C UNK 0 18.483 1.147 0.132 0.00 0.00 C+0 HETATM 8 C UNK 0 17.822 -0.018 -0.611 0.00 0.00 C+0 HETATM 9 C UNK 0 16.641 -0.554 0.102 0.00 0.00 C+0 HETATM 10 O UNK 0 15.572 0.300 0.167 0.00 0.00 O+0 HETATM 11 C UNK 0 14.361 -0.208 -0.226 0.00 0.00 C+0 HETATM 12 C UNK 0 13.386 -0.176 0.939 0.00 0.00 C+0 HETATM 13 O UNK 0 13.978 -0.549 2.134 0.00 0.00 O+0 HETATM 14 C UNK 0 12.701 1.179 1.031 0.00 0.00 C+0 HETATM 15 C UNK 0 12.177 1.591 -0.318 0.00 0.00 C+0 HETATM 16 O UNK 0 11.445 0.517 -0.833 0.00 0.00 O+0 HETATM 17 C UNK 0 10.252 0.931 -1.394 0.00 0.00 C+0 HETATM 18 C UNK 0 10.110 0.455 -2.829 0.00 0.00 C+0 HETATM 19 O UNK 0 10.655 1.445 -3.646 0.00 0.00 O+0 HETATM 20 C UNK 0 8.640 0.351 -3.174 0.00 0.00 C+0 HETATM 21 C UNK 0 7.947 -0.611 -2.275 0.00 0.00 C+0 HETATM 22 C UNK 0 6.464 -0.429 -2.318 0.00 0.00 C+0 HETATM 23 C UNK 0 5.902 0.419 -3.255 0.00 0.00 C+0 HETATM 24 C UNK 0 4.545 0.613 -3.328 0.00 0.00 C+0 HETATM 25 C UNK 0 3.747 -0.066 -2.437 0.00 0.00 C+0 HETATM 26 C UNK 0 2.363 0.090 -2.463 0.00 0.00 C+0 HETATM 27 O UNK 0 1.902 0.860 -3.313 0.00 0.00 O+0 HETATM 28 C UNK 0 1.531 -0.589 -1.570 0.00 0.00 C+0 HETATM 29 C UNK 0 2.156 -1.413 -0.672 0.00 0.00 C+0 HETATM 30 O UNK 0 3.463 -1.555 -0.652 0.00 0.00 O+0 HETATM 31 C UNK 0 4.258 -0.921 -1.487 0.00 0.00 C+0 HETATM 32 C UNK 0 5.649 -1.095 -1.440 0.00 0.00 C+0 HETATM 33 O UNK 0 6.168 -1.962 -0.479 0.00 0.00 O+0 HETATM 34 C UNK 0 1.267 -2.126 0.258 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.022 -1.992 0.238 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.738 -1.124 -0.711 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.459 -0.190 0.093 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.844 -1.920 -1.402 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.612 -1.224 -2.448 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.979 -2.313 -3.492 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.831 -0.788 -1.955 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.565 -0.056 -2.862 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.828 -0.816 -3.193 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.786 -0.901 -2.057 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.283 -0.108 -0.841 0.00 0.00 C+0 HETATM 46 O UNK 0 -7.418 0.117 -0.029 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.244 -0.606 1.144 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.530 0.127 2.403 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.999 0.007 2.720 0.00 0.00 C+0 HETATM 50 O UNK 0 -9.686 0.319 1.554 0.00 0.00 O+0 HETATM 51 C UNK 0 -10.650 1.273 1.843 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.436 2.590 1.141 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.697 3.234 0.648 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.609 2.201 -0.024 0.00 0.00 C+0 HETATM 55 O UNK 0 -13.890 2.278 0.494 0.00 0.00 O+0 HETATM 56 C UNK 0 -14.848 2.788 -0.334 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.918 1.770 -0.613 0.00 0.00 C+0 HETATM 58 C UNK 0 -16.629 1.416 0.665 0.00 0.00 C+0 HETATM 59 O UNK 0 -16.501 0.037 0.841 0.00 0.00 O+0 HETATM 60 C UNK 0 -17.732 -0.577 0.863 0.00 0.00 C+0 HETATM 61 C UNK 0 -17.963 -1.498 -0.329 0.00 0.00 C+0 HETATM 62 C UNK 0 -17.052 -2.698 -0.318 0.00 0.00 C+0 HETATM 63 C UNK 0 -16.537 -2.908 1.081 0.00 0.00 C+0 HETATM 64 O UNK 0 -16.253 -4.280 1.217 0.00 0.00 O+0 HETATM 65 C UNK 0 -17.584 -2.543 2.075 0.00 0.00 C+0 HETATM 66 C UNK 0 -18.809 -3.401 1.870 0.00 0.00 C+0 HETATM 67 O UNK 0 -17.971 -1.209 2.054 0.00 0.00 O+0 HETATM 68 C UNK 0 -16.107 2.191 1.837 0.00 0.00 C+0 HETATM 69 O UNK 0 -17.074 2.127 2.878 0.00 0.00 O+0 HETATM 70 C UNK 0 -15.972 3.638 1.494 0.00 0.00 C+0 HETATM 71 C UNK 0 -15.006 4.270 2.481 0.00 0.00 C+0 HETATM 72 O UNK 0 -15.504 3.895 0.221 0.00 0.00 O+0 HETATM 73 C UNK 0 -12.056 0.838 0.155 0.00 0.00 C+0 HETATM 74 C UNK 0 -12.889 -0.233 -0.436 0.00 0.00 C+0 HETATM 75 O UNK 0 -11.875 0.674 1.551 0.00 0.00 O+0 HETATM 76 C UNK 0 -9.247 -1.474 3.085 0.00 0.00 C+0 HETATM 77 O UNK 0 -8.887 -1.628 4.412 0.00 0.00 O+0 HETATM 78 C UNK 0 -8.350 -2.313 2.227 0.00 0.00 C+0 HETATM 79 C UNK 0 -9.036 -3.636 1.968 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.121 -1.719 0.985 0.00 0.00 O+0 HETATM 81 C UNK 0 -5.784 1.204 -1.326 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.006 2.032 -1.737 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.947 1.180 -2.410 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.863 -0.193 -3.211 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.409 -0.582 -3.076 0.00 0.00 C+0 HETATM 86 O UNK 0 0.262 -1.012 -3.962 0.00 0.00 O+0 HETATM 87 C UNK 0 0.095 -0.356 -1.660 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.135 1.035 -1.461 0.00 0.00 O+0 HETATM 89 O UNK 0 8.475 -0.685 -1.034 0.00 0.00 O+0 HETATM 90 C UNK 0 9.105 0.399 -0.556 0.00 0.00 C+0 HETATM 91 C UNK 0 8.119 1.529 -0.339 0.00 0.00 C+0 HETATM 92 O UNK 0 13.349 1.792 -1.110 0.00 0.00 O+0 HETATM 93 C UNK 0 13.844 0.547 -1.407 0.00 0.00 C+0 HETATM 94 C UNK 0 14.866 0.718 -2.505 0.00 0.00 C+0 HETATM 95 O UNK 0 16.947 -0.901 1.446 0.00 0.00 O+0 HETATM 96 C UNK 0 17.354 0.266 2.068 0.00 0.00 C+0 HETATM 97 C UNK 0 17.329 0.171 3.570 0.00 0.00 C+0 HETATM 98 C UNK 0 20.719 -1.628 2.917 0.00 0.00 C+0 HETATM 99 C UNK 0 21.661 -2.530 2.994 0.00 0.00 C+0 HETATM 100 C UNK 0 22.771 -2.424 2.050 0.00 0.00 C+0 HETATM 101 O UNK 0 23.462 -3.406 1.762 0.00 0.00 O+0 HETATM 102 H UNK 0 24.563 -0.518 2.886 0.00 0.00 H+0 HETATM 103 H UNK 0 22.933 -0.331 3.553 0.00 0.00 H+0 HETATM 104 H UNK 0 23.532 0.871 2.381 0.00 0.00 H+0 HETATM 105 H UNK 0 23.705 -1.038 0.658 0.00 0.00 H+0 HETATM 106 H UNK 0 20.739 0.431 2.514 0.00 0.00 H+0 HETATM 107 H UNK 0 19.270 1.304 2.188 0.00 0.00 H+0 HETATM 108 H UNK 0 17.747 1.965 0.163 0.00 0.00 H+0 HETATM 109 H UNK 0 19.419 1.384 -0.382 0.00 0.00 H+0 HETATM 110 H UNK 0 17.531 0.377 -1.596 0.00 0.00 H+0 HETATM 111 H UNK 0 18.589 -0.807 -0.821 0.00 0.00 H+0 HETATM 112 H UNK 0 16.385 -1.564 -0.342 0.00 0.00 H+0 HETATM 113 H UNK 0 14.506 -1.274 -0.508 0.00 0.00 H+0 HETATM 114 H UNK 0 12.583 -0.906 0.712 0.00 0.00 H+0 HETATM 115 H UNK 0 13.342 -0.976 2.761 0.00 0.00 H+0 HETATM 116 H UNK 0 13.395 1.966 1.438 0.00 0.00 H+0 HETATM 117 H UNK 0 11.851 1.146 1.737 0.00 0.00 H+0 HETATM 118 H UNK 0 11.677 2.552 -0.359 0.00 0.00 H+0 HETATM 119 H UNK 0 10.212 2.022 -1.329 0.00 0.00 H+0 HETATM 120 H UNK 0 10.607 -0.486 -3.047 0.00 0.00 H+0 HETATM 121 H UNK 0 10.600 1.131 -4.587 0.00 0.00 H+0 HETATM 122 H UNK 0 8.596 0.096 -4.254 0.00 0.00 H+0 HETATM 123 H UNK 0 8.194 1.373 -2.968 0.00 0.00 H+0 HETATM 124 H UNK 0 8.080 -1.631 -2.800 0.00 0.00 H+0 HETATM 125 H UNK 0 6.571 0.925 -3.951 0.00 0.00 H+0 HETATM 126 H UNK 0 4.110 1.261 -4.047 0.00 0.00 H+0 HETATM 127 H UNK 0 5.552 -2.447 0.159 0.00 0.00 H+0 HETATM 128 H UNK 0 1.790 -2.786 0.976 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.620 -2.538 0.951 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.995 0.651 0.192 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.479 -2.292 -0.551 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.347 -2.826 -1.818 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.348 -1.780 -4.370 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.701 -3.006 -3.063 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.026 -2.820 -3.813 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.037 0.074 -3.836 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.623 -1.778 -3.680 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.339 -0.172 -3.978 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.821 -0.601 -2.326 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.865 -1.955 -1.718 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.567 -0.762 -0.348 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.241 -1.110 1.207 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.227 1.205 2.299 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.950 -0.247 3.274 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.302 0.630 3.592 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.614 1.451 2.957 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.964 3.285 1.866 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.697 2.425 0.331 0.00 0.00 H+0 HETATM 149 H UNK 0 -12.281 3.695 1.456 0.00 0.00 H+0 HETATM 150 H UNK 0 -11.433 4.017 -0.077 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.656 2.476 -1.091 0.00 0.00 H+0 HETATM 152 H UNK 0 -14.460 3.102 -1.330 0.00 0.00 H+0 HETATM 153 H UNK 0 -16.634 2.230 -1.342 0.00 0.00 H+0 HETATM 154 H UNK 0 -15.424 0.877 -1.082 0.00 0.00 H+0 HETATM 155 H UNK 0 -17.709 1.704 0.568 0.00 0.00 H+0 HETATM 156 H UNK 0 -18.508 0.232 0.744 0.00 0.00 H+0 HETATM 157 H UNK 0 -17.786 -0.956 -1.276 0.00 0.00 H+0 HETATM 158 H UNK 0 -19.014 -1.865 -0.265 0.00 0.00 H+0 HETATM 159 H UNK 0 -17.588 -3.634 -0.637 0.00 0.00 H+0 HETATM 160 H UNK 0 -16.178 -2.517 -0.987 0.00 0.00 H+0 HETATM 161 H UNK 0 -15.578 -2.369 1.235 0.00 0.00 H+0 HETATM 162 H UNK 0 -16.125 -4.729 0.357 0.00 0.00 H+0 HETATM 163 H UNK 0 -17.187 -2.824 3.088 0.00 0.00 H+0 HETATM 164 H UNK 0 -19.743 -2.764 1.823 0.00 0.00 H+0 HETATM 165 H UNK 0 -18.804 -3.979 0.930 0.00 0.00 H+0 HETATM 166 H UNK 0 -19.001 -4.080 2.748 0.00 0.00 H+0 HETATM 167 H UNK 0 -15.194 1.773 2.299 0.00 0.00 H+0 HETATM 168 H UNK 0 -16.737 2.663 3.630 0.00 0.00 H+0 HETATM 169 H UNK 0 -16.977 4.121 1.570 0.00 0.00 H+0 HETATM 170 H UNK 0 -15.533 4.790 3.313 0.00 0.00 H+0 HETATM 171 H UNK 0 -14.401 5.056 1.944 0.00 0.00 H+0 HETATM 172 H UNK 0 -14.276 3.504 2.832 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.022 0.833 -0.309 0.00 0.00 H+0 HETATM 174 H UNK 0 -13.814 -0.378 0.152 0.00 0.00 H+0 HETATM 175 H UNK 0 -13.042 -0.121 -1.522 0.00 0.00 H+0 HETATM 176 H UNK 0 -12.323 -1.211 -0.323 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.322 -1.732 2.967 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.775 -0.792 4.902 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.367 -2.512 2.676 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.918 -4.353 2.788 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.142 -3.475 1.815 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.678 -4.071 0.991 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.303 1.818 -0.518 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.644 2.252 -0.869 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.587 1.420 -2.447 0.00 0.00 H+0 HETATM 186 H UNK 0 -6.667 2.923 -2.298 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.930 0.834 -2.797 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.069 -0.227 -4.302 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.085 1.533 -2.312 0.00 0.00 H+0 HETATM 190 H UNK 0 9.477 0.142 0.478 0.00 0.00 H+0 HETATM 191 H UNK 0 7.159 1.337 -0.812 0.00 0.00 H+0 HETATM 192 H UNK 0 7.969 1.743 0.763 0.00 0.00 H+0 HETATM 193 H UNK 0 8.533 2.503 -0.737 0.00 0.00 H+0 HETATM 194 H UNK 0 12.998 -0.034 -1.863 0.00 0.00 H+0 HETATM 195 H UNK 0 14.385 0.978 -3.474 0.00 0.00 H+0 HETATM 196 H UNK 0 15.557 1.566 -2.298 0.00 0.00 H+0 HETATM 197 H UNK 0 15.460 -0.227 -2.635 0.00 0.00 H+0 HETATM 198 H UNK 0 16.646 1.076 1.730 0.00 0.00 H+0 HETATM 199 H UNK 0 16.984 -0.848 3.917 0.00 0.00 H+0 HETATM 200 H UNK 0 16.570 0.868 3.984 0.00 0.00 H+0 HETATM 201 H UNK 0 18.292 0.441 4.050 0.00 0.00 H+0 HETATM 202 H UNK 0 19.883 -1.699 3.624 0.00 0.00 H+0 HETATM 203 H UNK 0 21.634 -3.341 3.733 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 1 3 100 105 CONECT 3 2 4 CONECT 4 3 5 98 106 CONECT 5 4 6 CONECT 6 5 7 96 107 CONECT 7 6 8 108 109 CONECT 8 7 9 110 111 CONECT 9 8 10 95 112 CONECT 10 9 11 CONECT 11 10 12 93 113 CONECT 12 11 13 14 114 CONECT 13 12 115 CONECT 14 12 15 116 117 CONECT 15 14 16 92 118 CONECT 16 15 17 CONECT 17 16 18 90 119 CONECT 18 17 19 20 120 CONECT 19 18 121 CONECT 20 18 21 122 123 CONECT 21 20 22 89 124 CONECT 22 21 23 32 CONECT 23 22 24 125 CONECT 24 23 25 126 CONECT 25 24 26 31 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 87 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 25 CONECT 32 31 33 22 CONECT 33 32 127 CONECT 34 29 35 128 CONECT 35 34 36 129 CONECT 36 35 37 38 87 CONECT 37 36 130 CONECT 38 36 39 131 132 CONECT 39 38 40 41 84 CONECT 40 39 133 134 135 CONECT 41 39 42 CONECT 42 41 43 83 136 CONECT 43 42 44 137 138 CONECT 44 43 45 139 140 CONECT 45 44 46 81 141 CONECT 46 45 47 CONECT 47 46 48 80 142 CONECT 48 47 49 143 144 CONECT 49 48 50 76 145 CONECT 50 49 51 CONECT 51 50 52 75 146 CONECT 52 51 53 147 148 CONECT 53 52 54 149 150 CONECT 54 53 55 73 151 CONECT 55 54 56 CONECT 56 55 57 72 152 CONECT 57 56 58 153 154 CONECT 58 57 59 68 155 CONECT 59 58 60 CONECT 60 59 61 67 156 CONECT 61 60 62 157 158 CONECT 62 61 63 159 160 CONECT 63 62 64 65 161 CONECT 64 63 162 CONECT 65 63 66 67 163 CONECT 66 65 164 165 166 CONECT 67 65 60 CONECT 68 58 69 70 167 CONECT 69 68 168 CONECT 70 68 71 72 169 CONECT 71 70 170 171 172 CONECT 72 70 56 CONECT 73 54 74 75 173 CONECT 74 73 174 175 176 CONECT 75 73 51 CONECT 76 49 77 78 177 CONECT 77 76 178 CONECT 78 76 79 80 179 CONECT 79 78 180 181 182 CONECT 80 78 47 CONECT 81 45 82 83 183 CONECT 82 81 184 185 186 CONECT 83 81 42 CONECT 84 39 85 187 188 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 36 28 CONECT 88 87 189 CONECT 89 21 90 CONECT 90 89 91 17 190 CONECT 91 90 191 192 193 CONECT 92 15 93 CONECT 93 92 94 11 194 CONECT 94 93 195 196 197 CONECT 95 9 96 CONECT 96 95 97 6 198 CONECT 97 96 199 200 201 CONECT 98 4 99 202 CONECT 99 98 100 203 CONECT 100 99 101 2 CONECT 101 100 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 2 CONECT 106 4 CONECT 107 6 CONECT 108 7 CONECT 109 7 CONECT 110 8 CONECT 111 8 CONECT 112 9 CONECT 113 11 CONECT 114 12 CONECT 115 13 CONECT 116 14 CONECT 117 14 CONECT 118 15 CONECT 119 17 CONECT 120 18 CONECT 121 19 CONECT 122 20 CONECT 123 20 CONECT 124 21 CONECT 125 23 CONECT 126 24 CONECT 127 33 CONECT 128 34 CONECT 129 35 CONECT 130 37 CONECT 131 38 CONECT 132 38 CONECT 133 40 CONECT 134 40 CONECT 135 40 CONECT 136 42 CONECT 137 43 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 45 CONECT 142 47 CONECT 143 48 CONECT 144 48 CONECT 145 49 CONECT 146 51 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 53 CONECT 151 54 CONECT 152 56 CONECT 153 57 CONECT 154 57 CONECT 155 58 CONECT 156 60 CONECT 157 61 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 63 CONECT 162 64 CONECT 163 65 CONECT 164 66 CONECT 165 66 CONECT 166 66 CONECT 167 68 CONECT 168 69 CONECT 169 70 CONECT 170 71 CONECT 171 71 CONECT 172 71 CONECT 173 73 CONECT 174 74 CONECT 175 74 CONECT 176 74 CONECT 177 76 CONECT 178 77 CONECT 179 78 CONECT 180 79 CONECT 181 79 CONECT 182 79 CONECT 183 81 CONECT 184 82 CONECT 185 82 CONECT 186 82 CONECT 187 84 CONECT 188 84 CONECT 189 88 CONECT 190 90 CONECT 191 91 CONECT 192 91 CONECT 193 91 CONECT 194 93 CONECT 195 94 CONECT 196 94 CONECT 197 94 CONECT 198 96 CONECT 199 97 CONECT 200 97 CONECT 201 97 CONECT 202 98 CONECT 203 99 MASTER 0 0 0 0 0 0 0 0 203 0 430 0 END SMILES for NP0005819 (Saquayamycin Z)[H]OC1=C2OC3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C(=O)C([H])=C5[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(O[H])C1([H])[H])[C@@]1(O[H])C(=O)C([H])([H])[C@@](O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[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[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C7([H])[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1(O[H])C([H])=C3[H] INCHI for NP0005819 (Saquayamycin Z)InChI=1S/C72H102O29/c1-31-42(73)13-18-54(85-31)93-46-16-21-57(88-33(46)3)99-68-39(9)92-59(26-45(68)76)100-67-38(8)84-50(25-44(67)75)40-11-12-41-65(80)62-49(98-69(41)66(40)81)23-24-71(82)30-70(10,29-53(77)72(62,71)83)101-58-22-17-48(35(5)89-58)95-61-28-52(64(79)37(7)91-61)97-56-20-15-47(34(4)87-56)94-60-27-51(63(78)36(6)90-60)96-55-19-14-43(74)32(2)86-55/h11-13,18,23-24,31-39,43-48,50-52,54-61,63-64,67-68,74-76,78-79,81-83H,14-17,19-22,25-30H2,1-10H3/t31-,32-,33-,34-,35-,36+,37+,38+,39-,43-,44+,45-,46-,47-,48-,50+,51+,52+,54-,55-,56-,57-,58-,59-,60-,61-,63+,64+,67+,68+,70-,71-,72-/m0/s1 3D Structure for NP0005819 (Saquayamycin Z) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H102O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1431.5790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1430.65068 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7aR,9R,11aS)-4,7a,11a-trihydroxy-9-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-9-methyl-8,9,10,11,11a,12-hexahydro-7aH-5-oxatetraphene-11,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7aR,9R,11aS)-4,7a,11a-trihydroxy-9-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-5-hydroxy-4-{[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]-9-methyl-8,10-dihydro-5-oxatetraphene-11,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]1C[C@H](O[C@H]2CC[C@H](O[C@@H]3C[C@H](O[C@H]4CC[C@H](O[C@@]5(C)CC(=O)[C@]6(O)C7=C(OC8=C(C=CC([C@H]9C[C@@H](O)[C@H](O[C@H]%10C[C@H](O)C(O[C@H]%11CC[C@H](O[C@@H]%12O[C@@H](C)C(=O)C=C%12)[C@H](C)O%11)[C@H](C)O%10)[C@@H](C)O9)=C8O)C7=O)C=C[C@]6(O)C5)O[C@H]4C)O[C@H](C)[C@H]3O)O[C@H]2C)O[C@H](C)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H102O29/c1-31-42(73)13-18-54(85-31)93-46-16-21-57(88-33(46)3)99-68-39(9)92-59(26-45(68)76)100-67-38(8)84-50(25-44(67)75)40-11-12-41-65(80)62-49(98-69(41)66(40)81)23-24-71(82)30-70(10,29-53(77)72(62,71)83)101-58-22-17-48(35(5)89-58)95-61-28-52(64(79)37(7)91-61)97-56-20-15-47(34(4)87-56)94-60-27-51(63(78)36(6)90-60)96-55-19-14-43(74)32(2)86-55/h11-13,18,23-24,31-39,43-48,50-52,54-61,63-64,67-68,74-76,78-79,81-83H,14-17,19-22,25-30H2,1-10H3/t31-,32-,33-,34-,35-,36+,37+,38+,39-,43-,44+,45-,46-,47-,48-,50+,51+,52+,54-,55-,56-,57-,58-,59-,60-,61-,63+,64+,67+,68?,70-,71-,72-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HXKIEUQACANSNK-SBCHTQRNSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Benzopyrans | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | 1-benzopyrans | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Xanthones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78436504 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583709 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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