Showing NP-Card for Desertomycin B (NP0004688)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:07:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004688 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Desertomycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Desertomycin B is found in Streptomyces and Streptomyces sp. SD167. Based on a literature review very few articles have been published on 8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[1-(5-hydroxyoxolan-2-yl)ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004688 (Desertomycin B)
Mrv1652307012117543D
189191 0 0 0 0 999 V2000
-9.4447 -3.4853 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3052 4.1549 1.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9965 4.7975 2.2797 C 0 0 1 0 0 0 0 0 0 0 0 0
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3 87 1 0 0 0 0
4 88 1 0 0 0 0
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5 91 1 0 0 0 0
6 92 1 1 0 0 0
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10 98 1 1 0 0 0
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16108 1 0 0 0 0
17109 1 0 0 0 0
18110 1 6 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 6 0 0 0
21115 1 0 0 0 0
22116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 6 0 0 0
25119 1 0 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 6 0 0 0
27123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
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31128 1 6 0 0 0
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78188 1 6 0 0 0
79189 1 0 0 0 0
M END
3D MOL for NP0004688 (Desertomycin B)
RDKit 3D
189191 0 0 0 0 0 0 0 0999 V2000
-9.4447 -3.4853 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2404 -3.0862 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0887 -3.5225 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9312 -3.1731 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -4.4580 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 -4.7379 -1.8897 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4946 -5.1069 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -5.9082 -0.9789 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0006 -6.1045 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 -5.7446 -0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5273 -4.3262 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -6.2223 -0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7461 -7.0290 -1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -7.0483 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -6.4105 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 -6.3248 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 -5.9819 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -5.6930 1.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2264 -6.9268 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -4.4592 1.7105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3569 -3.7925 2.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -4.9458 2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -4.6413 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 -3.7821 0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3631 -4.1515 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 -2.2799 1.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8804 -2.0667 2.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -1.7808 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 -2.5106 3.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7812 -0.7742 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 -0.0310 0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3106 0.9354 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8802 0.7097 -1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7532 1.8827 -2.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3656 1.9854 -3.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7321 1.1344 -4.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7245 -0.2149 -4.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8413 1.6993 -3.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5451 2.7468 -2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0812 0.3951 -2.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4548 0.2249 -2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3713 0.4110 -1.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9621 1.3109 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0529 0.7216 0.4043 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4041 0.6501 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 2.2242 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 2.7826 1.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5001 1.9101 2.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 4.1549 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9965 4.7975 2.2797 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3030 5.9244 3.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 5.2159 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7457 6.6604 1.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1844 7.3018 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 6.8632 1.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5971 5.9237 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 6.7470 -0.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1486 7.7543 -0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 7.0291 0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1356 8.5352 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 6.4604 -1.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8990 7.0331 -1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 4.9686 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 4.5404 -0.5692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6007 5.5267 0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 4.4156 -1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 3.1109 -1.6185 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3816 2.8478 -2.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0482 3.3878 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6744 2.4420 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 1.0476 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2896 -0.0095 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5905 0.3447 0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5417 0.9541 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5764 1.0081 -0.2076 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8667 1.3481 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8510 0.4054 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1854 0.1741 -1.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6506 -0.9938 -2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8425 0.1525 -1.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6685 -1.1055 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 -2.2112 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 -2.4894 2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2374 -3.3960 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3044 -2.8304 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7453 -4.5146 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8532 -4.1725 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2865 -2.4298 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -2.7034 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0495 -5.3475 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7966 -4.3897 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 -3.8151 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 -4.8873 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 -4.4458 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7285 -6.1522 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 -6.8615 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 -6.2702 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 -6.3709 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 -4.3258 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -3.6648 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -3.9204 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 -5.3484 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 -7.9542 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -7.1204 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 -8.0889 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -7.0283 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -5.4002 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -6.5369 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -5.9051 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -5.5252 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -7.4321 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 -6.6946 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 -7.7034 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 -3.7630 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -3.9507 3.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -5.6137 3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3359 -5.1045 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0417 -3.9188 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 -3.2968 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1757 -4.3565 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 -5.0969 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.8061 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 -1.3071 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 -1.8280 3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 -2.8709 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 -3.4095 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6942 -0.4879 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3079 -0.7298 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4491 -0.1878 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2227 3.0556 -3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1950 1.3687 -5.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 1.4281 -4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0069 -0.6991 -4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2527 1.6126 -4.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4998 2.5815 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7810 -0.4775 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7574 0.9503 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4936 -0.5949 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5998 1.1487 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 0.4052 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 1.4055 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 2.3929 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4426 2.7134 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 2.9635 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 1.8475 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9774 3.9736 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 4.7624 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 4.0838 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 6.2077 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 4.9705 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 4.6155 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 7.2032 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 8.1094 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 7.9035 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 5.5058 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 6.4822 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 5.1658 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 5.7401 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 8.1309 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3001 6.6011 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 9.0776 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 8.9720 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 8.7498 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 6.7641 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 7.7897 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 4.4970 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 4.5714 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 3.5773 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 5.1642 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 4.4685 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 5.2699 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 2.2786 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7700 3.7085 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3983 4.4234 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4599 2.7716 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4593 0.8767 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 0.8734 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5460 -0.3929 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0914 -0.6797 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8918 0.2157 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0444 1.9284 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4665 1.1141 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1716 1.9221 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2204 2.3896 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8649 1.3163 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8401 0.8622 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9154 -0.5727 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4565 1.0637 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6080 -0.8637 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 2 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
31 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 2 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 1 0
72 81 1 0
81 82 1 0
82 83 2 0
82 2 1 0
42 33 1 0
80 75 1 0
1 84 1 0
1 85 1 0
1 86 1 0
3 87 1 0
4 88 1 0
4 89 1 0
5 90 1 0
5 91 1 0
6 92 1 1
7 93 1 0
7 94 1 0
7 95 1 0
8 96 1 6
9 97 1 0
10 98 1 1
11 99 1 0
11100 1 0
11101 1 0
12102 1 6
13103 1 0
14104 1 0
14105 1 0
15106 1 0
15107 1 0
16108 1 0
17109 1 0
18110 1 6
19111 1 0
19112 1 0
19113 1 0
20114 1 6
21115 1 0
22116 1 0
23117 1 0
24118 1 6
25119 1 0
25120 1 0
25121 1 0
26122 1 6
27123 1 0
29124 1 0
29125 1 0
29126 1 0
30127 1 0
31128 1 6
33129 1 6
35130 1 6
36131 1 0
36132 1 0
37133 1 0
38134 1 6
39135 1 0
40136 1 6
41137 1 0
42138 1 1
43139 1 0
44140 1 1
45141 1 0
46142 1 0
46143 1 0
47144 1 6
48145 1 0
49146 1 0
49147 1 0
50148 1 1
51149 1 0
52150 1 0
52151 1 0
53152 1 1
54153 1 0
55154 1 1
56155 1 0
56156 1 0
56157 1 0
57158 1 6
58159 1 0
59160 1 1
60161 1 0
60162 1 0
60163 1 0
61164 1 6
62165 1 0
63166 1 0
63167 1 0
64168 1 1
65169 1 0
66170 1 0
66171 1 0
67172 1 1
68173 1 0
69174 1 0
70175 1 0
71176 1 0
71177 1 0
72178 1 6
73179 1 1
74180 1 0
74181 1 0
74182 1 0
75183 1 6
76184 1 0
76185 1 0
77186 1 0
77187 1 0
78188 1 6
79189 1 0
M END
3D SDF for NP0004688 (Desertomycin B)
Mrv1652307012117543D
189191 0 0 0 0 999 V2000
-9.4447 -3.4853 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2404 -3.0862 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0887 -3.5225 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9312 -3.1731 -1.3865 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5137 -4.4580 -2.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0288 -4.7379 -1.8897 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4946 -5.1069 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -5.9082 -0.9789 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0006 -6.1045 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 -5.7446 -0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5273 -4.3262 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -6.2223 -0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7461 -7.0290 -1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -7.0483 0.1863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1530 -6.4105 0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1020 -6.3248 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 -5.9819 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -5.6930 1.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2264 -6.9268 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -4.4592 1.7105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3569 -3.7925 2.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -4.9458 2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -4.6413 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 -3.7821 0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3631 -4.1515 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 -2.2799 1.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8804 -2.0667 2.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -1.7808 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 -2.5106 3.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7812 -0.7742 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 -0.0310 0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3106 0.9354 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8802 0.7097 -1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7532 1.8827 -2.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3656 1.9854 -3.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7321 1.1344 -4.3049 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7245 -0.2149 -4.0619 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8413 1.6993 -3.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5451 2.7468 -2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0812 0.3951 -2.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4548 0.2249 -2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3713 0.4110 -1.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9621 1.3109 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0529 0.7216 0.4043 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4041 0.6501 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2944 2.2242 0.6098 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0217 2.7826 1.2086 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5001 1.9101 2.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 4.1549 1.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9965 4.7975 2.2797 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3030 5.9244 3.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1587 5.2159 1.1107 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7457 6.6604 1.1488 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1844 7.3018 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2645 6.8632 1.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5971 5.9237 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 6.7470 -0.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1486 7.7543 -0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 7.0291 0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1356 8.5352 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 6.4604 -1.1656 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8990 7.0331 -1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 4.9686 -1.0697 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1610 4.5404 -0.5692 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6007 5.5267 0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 4.4156 -1.7237 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9351 3.1109 -1.6185 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3816 2.8478 -2.9123 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0482 3.3878 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6744 2.4420 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2818 1.0476 -0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2896 -0.0095 0.1259 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5905 0.3447 0.7402 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5417 0.9541 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5764 1.0081 -0.2076 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8667 1.3481 0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8510 0.4054 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1854 0.1741 -1.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6506 -0.9938 -2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8425 0.1525 -1.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6685 -1.1055 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2496 -2.2112 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 -2.4894 2.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2374 -3.3960 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3044 -2.8304 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7453 -4.5146 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8532 -4.1725 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2865 -2.4298 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -2.7034 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0495 -5.3475 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7966 -4.3897 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5321 -3.8151 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4335 -4.8873 -3.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 -4.4458 -4.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7285 -6.1522 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 -6.8615 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 -6.2702 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 -6.3709 0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 -4.3258 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -3.6648 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -3.9204 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 -5.3484 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 -7.9542 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 -7.1204 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 -8.0889 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -7.0283 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -5.4002 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 -6.5369 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5340 -5.9051 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -5.5252 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -7.4321 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3066 -6.6946 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 -7.7034 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2948 -3.7630 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 -3.9507 3.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -5.6137 3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3359 -5.1045 2.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0417 -3.9188 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 -3.2968 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1757 -4.3565 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 -5.0969 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5855 -1.8061 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0999 -1.3071 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 -1.8280 3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7408 -2.8709 3.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 -3.4095 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6942 -0.4879 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3079 -0.7298 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4491 -0.1878 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2227 3.0556 -3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1950 1.3687 -5.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 1.4281 -4.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0069 -0.6991 -4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2527 1.6126 -4.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4998 2.5815 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7810 -0.4775 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7574 0.9503 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4936 -0.5949 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5998 1.1487 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4186 0.4052 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7981 1.4055 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 2.3929 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4426 2.7134 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 2.9635 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 1.8475 2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9774 3.9736 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 4.7624 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 4.0838 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2248 6.2077 2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7032 4.9705 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 4.6155 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 7.2032 2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 8.1094 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 7.9035 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4010 5.5058 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 6.4822 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 5.1658 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 5.7401 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 8.1309 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3001 6.6011 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 9.0776 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 8.9720 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 8.7498 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 6.7641 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 7.7897 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 4.4970 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 4.5714 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1220 3.5773 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6296 5.1642 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 4.4685 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8354 5.2699 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 2.2786 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7700 3.7085 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3983 4.4234 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4599 2.7716 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4593 0.8767 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 0.8734 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5460 -0.3929 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0914 -0.6797 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8918 0.2157 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0444 1.9284 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4665 1.1141 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1716 1.9221 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2204 2.3896 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8649 1.3163 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8401 0.8622 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9154 -0.5727 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4565 1.0637 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6080 -0.8637 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 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
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 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
35 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
31 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 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
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 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
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 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 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
72 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 2 1 0 0 0 0
42 33 1 0 0 0 0
80 75 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
3 87 1 0 0 0 0
4 88 1 0 0 0 0
4 89 1 0 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
6 92 1 1 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
7 95 1 0 0 0 0
8 96 1 6 0 0 0
9 97 1 0 0 0 0
10 98 1 1 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
11101 1 0 0 0 0
12102 1 6 0 0 0
13103 1 0 0 0 0
14104 1 0 0 0 0
14105 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 0 0 0 0
18110 1 6 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 6 0 0 0
21115 1 0 0 0 0
22116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 6 0 0 0
25119 1 0 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 6 0 0 0
27123 1 0 0 0 0
29124 1 0 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 0 0 0 0
31128 1 6 0 0 0
33129 1 6 0 0 0
35130 1 6 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
37133 1 0 0 0 0
38134 1 6 0 0 0
39135 1 0 0 0 0
40136 1 6 0 0 0
41137 1 0 0 0 0
42138 1 1 0 0 0
43139 1 0 0 0 0
44140 1 1 0 0 0
45141 1 0 0 0 0
46142 1 0 0 0 0
46143 1 0 0 0 0
47144 1 6 0 0 0
48145 1 0 0 0 0
49146 1 0 0 0 0
49147 1 0 0 0 0
50148 1 1 0 0 0
51149 1 0 0 0 0
52150 1 0 0 0 0
52151 1 0 0 0 0
53152 1 1 0 0 0
54153 1 0 0 0 0
55154 1 1 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
56157 1 0 0 0 0
57158 1 6 0 0 0
58159 1 0 0 0 0
59160 1 1 0 0 0
60161 1 0 0 0 0
60162 1 0 0 0 0
60163 1 0 0 0 0
61164 1 6 0 0 0
62165 1 0 0 0 0
63166 1 0 0 0 0
63167 1 0 0 0 0
64168 1 1 0 0 0
65169 1 0 0 0 0
66170 1 0 0 0 0
66171 1 0 0 0 0
67172 1 1 0 0 0
68173 1 0 0 0 0
69174 1 0 0 0 0
70175 1 0 0 0 0
71176 1 0 0 0 0
71177 1 0 0 0 0
72178 1 6 0 0 0
73179 1 1 0 0 0
74180 1 0 0 0 0
74181 1 0 0 0 0
74182 1 0 0 0 0
75183 1 6 0 0 0
76184 1 0 0 0 0
76185 1 0 0 0 0
77186 1 0 0 0 0
77187 1 0 0 0 0
78188 1 6 0 0 0
79189 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004688
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C([H])([H])\C([H])=C([H])/[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])O[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H106O22/c1-31-14-10-11-18-45(68)36(6)55(74)32(2)15-12-16-34(4)60(79)81-49(39(9)50-22-23-53(72)80-50)19-13-17-40(63)25-41(64)27-46(69)37(7)56(75)38(8)47(70)28-42(65)26-43(66)29-48(71)51(24-35(5)54(73)33(3)20-21-44(31)67)82-61-59(78)58(77)57(76)52(30-62)83-61/h10,13-14,16-17,20-21,24,31-33,36-59,61-78H,11-12,15,18-19,22-23,25-30H2,1-9H3/b14-10-,17-13-,21-20-,34-16-,35-24-/t31-,32-,33+,36+,37-,38-,39+,40+,41-,42+,43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55-,56+,57+,58+,59+,61-/m0/s1
> <INCHI_KEY>
ZQGMDHCZCLGAKC-UHFFFAOYSA-N
> <FORMULA>
C61H106O22
> <MOLECULAR_WEIGHT>
1191.497
> <EXACT_MASS>
1190.717575053
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
131.29381396743509
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,7S,8S,9R,10R,13Z,15S,16S,17Z,19R,20R,21Z,23S,24R,26S,28R,30R,31S,32S,33S,34R,36S,38S,39Z,42R)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[(1S)-1-[(2S,5R)-5-hydroxyoxolan-2-yl]ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
> <ALOGPS_LOGP>
0.04
> <JCHEM_LOGP>
-0.46650677066666524
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.563559521612433
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.010165072615608
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083695100395
> <JCHEM_POLAR_SURFACE_AREA>
397.9000000000001
> <JCHEM_REFRACTIVITY>
312.59889999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,7S,8S,9R,10R,13Z,15S,16S,17Z,19R,20R,21Z,23S,24R,26S,28R,30R,31S,32S,33S,34R,36S,38S,39Z,42R)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[(1S)-1-[(2S,5R)-5-hydroxyoxolan-2-yl]ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004688 (Desertomycin B)
RDKit 3D
189191 0 0 0 0 0 0 0 0999 V2000
-9.4447 -3.4853 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2404 -3.0862 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0887 -3.5225 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9312 -3.1731 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -4.4580 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0288 -4.7379 -1.8897 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4946 -5.1069 -3.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8076 -5.9082 -0.9789 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0006 -6.1045 -0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6305 -5.7446 -0.0495 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5273 -4.3262 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 -6.2223 -0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7461 -7.0290 -1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -7.0483 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -6.4105 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 -6.3248 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 -5.9819 2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3518 -5.6930 1.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2264 -6.9268 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 -4.4592 1.7105 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3569 -3.7925 2.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 -4.9458 2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5688 -4.6413 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9059 -3.7821 0.9950 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3631 -4.1515 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 -2.2799 1.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8804 -2.0667 2.3074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1027 -1.7808 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5817 -2.5106 3.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7812 -0.7742 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 -0.0310 0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3106 0.9354 -0.0673 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004688 (Desertomycin B)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 -9.445 -3.485 1.540 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.240 -3.086 0.718 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.089 -3.523 -0.521 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.931 -3.173 -1.387 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.514 -4.458 -2.087 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.029 -4.738 -1.890 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.495 -5.107 -3.275 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.808 -5.908 -0.979 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.001 -6.104 -0.246 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.631 -5.745 -0.050 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.527 -4.326 0.444 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.377 -6.222 -0.736 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.746 -7.029 -1.805 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.507 -7.048 0.186 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.153 -6.410 0.431 0.00 0.00 C+0 HETATM 16 C UNK 0 0.102 -6.325 1.892 0.00 0.00 C+0 HETATM 17 C UNK 0 1.299 -5.982 2.309 0.00 0.00 C+0 HETATM 18 C UNK 0 2.352 -5.693 1.299 0.00 0.00 C+0 HETATM 19 C UNK 0 3.226 -6.927 1.232 0.00 0.00 C+0 HETATM 20 C UNK 0 3.180 -4.459 1.710 0.00 0.00 C+0 HETATM 21 O UNK 0 2.357 -3.793 2.660 0.00 0.00 O+0 HETATM 22 C UNK 0 4.335 -4.946 2.435 0.00 0.00 C+0 HETATM 23 C UNK 0 5.569 -4.641 2.113 0.00 0.00 C+0 HETATM 24 C UNK 0 5.906 -3.782 0.995 0.00 0.00 C+0 HETATM 25 C UNK 0 5.363 -4.152 -0.349 0.00 0.00 C+0 HETATM 26 C UNK 0 5.817 -2.280 1.295 0.00 0.00 C+0 HETATM 27 O UNK 0 4.880 -2.067 2.307 0.00 0.00 O+0 HETATM 28 C UNK 0 7.103 -1.781 1.913 0.00 0.00 C+0 HETATM 29 C UNK 0 7.582 -2.511 3.118 0.00 0.00 C+0 HETATM 30 C UNK 0 7.781 -0.774 1.446 0.00 0.00 C+0 HETATM 31 C UNK 0 7.349 -0.031 0.267 0.00 0.00 C+0 HETATM 32 O UNK 0 8.311 0.935 -0.067 0.00 0.00 O+0 HETATM 33 C UNK 0 8.880 0.710 -1.334 0.00 0.00 C+0 HETATM 34 O UNK 0 8.753 1.883 -2.023 0.00 0.00 O+0 HETATM 35 C UNK 0 9.366 1.985 -3.234 0.00 0.00 C+0 HETATM 36 C UNK 0 8.732 1.134 -4.305 0.00 0.00 C+0 HETATM 37 O UNK 0 8.725 -0.215 -4.062 0.00 0.00 O+0 HETATM 38 C UNK 0 10.841 1.699 -3.167 0.00 0.00 C+0 HETATM 39 O UNK 0 11.545 2.747 -2.564 0.00 0.00 O+0 HETATM 40 C UNK 0 11.081 0.395 -2.488 0.00 0.00 C+0 HETATM 41 O UNK 0 12.455 0.225 -2.174 0.00 0.00 O+0 HETATM 42 C UNK 0 10.371 0.411 -1.175 0.00 0.00 C+0 HETATM 43 O UNK 0 10.962 1.311 -0.270 0.00 0.00 O+0 HETATM 44 C UNK 0 6.053 0.722 0.404 0.00 0.00 C+0 HETATM 45 O UNK 0 5.404 0.650 -0.853 0.00 0.00 O+0 HETATM 46 C UNK 0 6.294 2.224 0.610 0.00 0.00 C+0 HETATM 47 C UNK 0 5.022 2.783 1.209 0.00 0.00 C+0 HETATM 48 O UNK 0 4.500 1.910 2.160 0.00 0.00 O+0 HETATM 49 C UNK 0 5.305 4.155 1.835 0.00 0.00 C+0 HETATM 50 C UNK 0 3.997 4.798 2.280 0.00 0.00 C+0 HETATM 51 O UNK 0 4.303 5.924 3.030 0.00 0.00 O+0 HETATM 52 C UNK 0 3.159 5.216 1.111 0.00 0.00 C+0 HETATM 53 C UNK 0 2.746 6.660 1.149 0.00 0.00 C+0 HETATM 54 O UNK 0 3.184 7.302 -0.006 0.00 0.00 O+0 HETATM 55 C UNK 0 1.264 6.863 1.246 0.00 0.00 C+0 HETATM 56 C UNK 0 0.597 5.924 2.226 0.00 0.00 C+0 HETATM 57 C UNK 0 0.604 6.747 -0.131 0.00 0.00 C+0 HETATM 58 O UNK 0 1.149 7.754 -0.933 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.873 7.029 0.013 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.136 8.535 0.096 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.647 6.460 -1.166 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.899 7.033 -1.292 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.798 4.969 -1.070 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.161 4.540 -0.569 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.601 5.527 0.319 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.128 4.416 -1.724 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.935 3.111 -1.619 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.382 2.848 -2.912 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.048 3.388 -0.675 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.674 2.442 0.026 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.282 1.048 -0.107 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.290 -0.010 0.126 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.591 0.345 0.740 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.542 0.954 2.101 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.576 1.008 -0.208 0.00 0.00 C+0 HETATM 76 C UNK 0 -10.867 1.348 0.450 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.851 0.405 -0.172 0.00 0.00 C+0 HETATM 78 C UNK 0 -11.185 0.174 -1.529 0.00 0.00 C+0 HETATM 79 O UNK 0 -11.651 -0.994 -2.115 0.00 0.00 O+0 HETATM 80 O UNK 0 -9.842 0.153 -1.280 0.00 0.00 O+0 HETATM 81 O UNK 0 -6.668 -1.105 0.750 0.00 0.00 O+0 HETATM 82 C UNK 0 -7.250 -2.211 1.315 0.00 0.00 C+0 HETATM 83 O UNK 0 -6.860 -2.489 2.512 0.00 0.00 O+0 HETATM 84 H UNK 0 -9.237 -3.396 2.613 0.00 0.00 H+0 HETATM 85 H UNK 0 -10.304 -2.830 1.309 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.745 -4.515 1.326 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.853 -4.173 -0.931 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.287 -2.430 -2.156 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.107 -2.703 -0.850 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.050 -5.348 -1.686 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.797 -4.390 -3.152 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.532 -3.815 -1.532 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.434 -4.887 -3.385 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.034 -4.446 -4.013 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.729 -6.152 -3.491 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.647 -6.862 -1.526 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.730 -6.270 0.692 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.865 -6.371 0.856 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.039 -4.326 1.452 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.949 -3.665 -0.200 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.556 -3.920 0.514 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.798 -5.348 -1.029 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.919 -7.954 -1.552 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.033 -7.120 1.154 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.395 -8.089 -0.186 0.00 0.00 H+0 HETATM 106 H UNK 0 0.599 -7.028 -0.101 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.112 -5.400 -0.049 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.673 -6.537 2.620 0.00 0.00 H+0 HETATM 109 H UNK 0 1.534 -5.905 3.379 0.00 0.00 H+0 HETATM 110 H UNK 0 1.904 -5.525 0.311 0.00 0.00 H+0 HETATM 111 H UNK 0 3.059 -7.432 0.260 0.00 0.00 H+0 HETATM 112 H UNK 0 4.307 -6.695 1.346 0.00 0.00 H+0 HETATM 113 H UNK 0 2.931 -7.703 1.997 0.00 0.00 H+0 HETATM 114 H UNK 0 3.295 -3.763 0.903 0.00 0.00 H+0 HETATM 115 H UNK 0 2.663 -3.951 3.586 0.00 0.00 H+0 HETATM 116 H UNK 0 4.120 -5.614 3.308 0.00 0.00 H+0 HETATM 117 H UNK 0 6.336 -5.104 2.781 0.00 0.00 H+0 HETATM 118 H UNK 0 7.042 -3.919 0.865 0.00 0.00 H+0 HETATM 119 H UNK 0 4.815 -3.297 -0.852 0.00 0.00 H+0 HETATM 120 H UNK 0 6.176 -4.356 -1.119 0.00 0.00 H+0 HETATM 121 H UNK 0 4.782 -5.097 -0.374 0.00 0.00 H+0 HETATM 122 H UNK 0 5.585 -1.806 0.348 0.00 0.00 H+0 HETATM 123 H UNK 0 5.100 -1.307 2.882 0.00 0.00 H+0 HETATM 124 H UNK 0 8.171 -1.828 3.790 0.00 0.00 H+0 HETATM 125 H UNK 0 6.741 -2.871 3.757 0.00 0.00 H+0 HETATM 126 H UNK 0 8.179 -3.410 2.866 0.00 0.00 H+0 HETATM 127 H UNK 0 8.694 -0.488 1.957 0.00 0.00 H+0 HETATM 128 H UNK 0 7.308 -0.730 -0.616 0.00 0.00 H+0 HETATM 129 H UNK 0 8.449 -0.188 -1.806 0.00 0.00 H+0 HETATM 130 H UNK 0 9.223 3.056 -3.645 0.00 0.00 H+0 HETATM 131 H UNK 0 9.195 1.369 -5.304 0.00 0.00 H+0 HETATM 132 H UNK 0 7.651 1.428 -4.458 0.00 0.00 H+0 HETATM 133 H UNK 0 9.007 -0.699 -4.893 0.00 0.00 H+0 HETATM 134 H UNK 0 11.253 1.613 -4.208 0.00 0.00 H+0 HETATM 135 H UNK 0 12.500 2.582 -2.778 0.00 0.00 H+0 HETATM 136 H UNK 0 10.781 -0.478 -3.074 0.00 0.00 H+0 HETATM 137 H UNK 0 12.757 0.950 -1.554 0.00 0.00 H+0 HETATM 138 H UNK 0 10.494 -0.595 -0.707 0.00 0.00 H+0 HETATM 139 H UNK 0 10.600 1.149 0.618 0.00 0.00 H+0 HETATM 140 H UNK 0 5.419 0.405 1.230 0.00 0.00 H+0 HETATM 141 H UNK 0 4.798 1.406 -0.993 0.00 0.00 H+0 HETATM 142 H UNK 0 7.114 2.393 1.331 0.00 0.00 H+0 HETATM 143 H UNK 0 6.443 2.713 -0.361 0.00 0.00 H+0 HETATM 144 H UNK 0 4.247 2.963 0.430 0.00 0.00 H+0 HETATM 145 H UNK 0 5.181 1.847 2.879 0.00 0.00 H+0 HETATM 146 H UNK 0 5.977 3.974 2.677 0.00 0.00 H+0 HETATM 147 H UNK 0 5.750 4.762 1.021 0.00 0.00 H+0 HETATM 148 H UNK 0 3.412 4.084 2.910 0.00 0.00 H+0 HETATM 149 H UNK 0 5.225 6.208 2.822 0.00 0.00 H+0 HETATM 150 H UNK 0 3.703 4.971 0.156 0.00 0.00 H+0 HETATM 151 H UNK 0 2.205 4.615 1.042 0.00 0.00 H+0 HETATM 152 H UNK 0 3.227 7.203 2.011 0.00 0.00 H+0 HETATM 153 H UNK 0 3.725 8.109 0.186 0.00 0.00 H+0 HETATM 154 H UNK 0 1.065 7.904 1.583 0.00 0.00 H+0 HETATM 155 H UNK 0 1.401 5.506 2.861 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.083 6.482 2.901 0.00 0.00 H+0 HETATM 157 H UNK 0 0.027 5.166 1.670 0.00 0.00 H+0 HETATM 158 H UNK 0 0.738 5.740 -0.556 0.00 0.00 H+0 HETATM 159 H UNK 0 0.475 8.131 -1.566 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.300 6.601 0.933 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.258 9.078 0.503 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.373 8.972 -0.879 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.978 8.750 0.780 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.071 6.764 -2.084 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.048 7.790 -0.668 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.983 4.497 -0.475 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.687 4.571 -2.119 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.122 3.577 -0.016 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.630 5.164 1.258 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.583 4.468 -2.689 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.835 5.270 -1.708 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.275 2.279 -1.304 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.770 3.708 -3.267 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.398 4.423 -0.528 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.460 2.772 0.682 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.459 0.877 0.661 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.701 0.873 -1.074 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.546 -0.393 -0.919 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.091 -0.680 0.913 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.892 0.216 2.868 0.00 0.00 H+0 HETATM 181 H UNK 0 -9.044 1.928 2.215 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.466 1.114 2.376 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.172 1.922 -0.677 0.00 0.00 H+0 HETATM 184 H UNK 0 -11.220 2.390 0.192 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.865 1.316 1.554 0.00 0.00 H+0 HETATM 186 H UNK 0 -12.840 0.862 -0.374 0.00 0.00 H+0 HETATM 187 H UNK 0 -11.915 -0.573 0.348 0.00 0.00 H+0 HETATM 188 H UNK 0 -11.457 1.064 -2.142 0.00 0.00 H+0 HETATM 189 H UNK 0 -12.608 -0.864 -2.327 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 82 CONECT 3 2 4 87 CONECT 4 3 5 88 89 CONECT 5 4 6 90 91 CONECT 6 5 7 8 92 CONECT 7 6 93 94 95 CONECT 8 6 9 10 96 CONECT 9 8 97 CONECT 10 8 11 12 98 CONECT 11 10 99 100 101 CONECT 12 10 13 14 102 CONECT 13 12 103 CONECT 14 12 15 104 105 CONECT 15 14 16 106 107 CONECT 16 15 17 108 CONECT 17 16 18 109 CONECT 18 17 19 20 110 CONECT 19 18 111 112 113 CONECT 20 18 21 22 114 CONECT 21 20 115 CONECT 22 20 23 116 CONECT 23 22 24 117 CONECT 24 23 25 26 118 CONECT 25 24 119 120 121 CONECT 26 24 27 28 122 CONECT 27 26 123 CONECT 28 26 29 30 CONECT 29 28 124 125 126 CONECT 30 28 31 127 CONECT 31 30 32 44 128 CONECT 32 31 33 CONECT 33 32 34 42 129 CONECT 34 33 35 CONECT 35 34 36 38 130 CONECT 36 35 37 131 132 CONECT 37 36 133 CONECT 38 35 39 40 134 CONECT 39 38 135 CONECT 40 38 41 42 136 CONECT 41 40 137 CONECT 42 40 43 33 138 CONECT 43 42 139 CONECT 44 31 45 46 140 CONECT 45 44 141 CONECT 46 44 47 142 143 CONECT 47 46 48 49 144 CONECT 48 47 145 CONECT 49 47 50 146 147 CONECT 50 49 51 52 148 CONECT 51 50 149 CONECT 52 50 53 150 151 CONECT 53 52 54 55 152 CONECT 54 53 153 CONECT 55 53 56 57 154 CONECT 56 55 155 156 157 CONECT 57 55 58 59 158 CONECT 58 57 159 CONECT 59 57 60 61 160 CONECT 60 59 161 162 163 CONECT 61 59 62 63 164 CONECT 62 61 165 CONECT 63 61 64 166 167 CONECT 64 63 65 66 168 CONECT 65 64 169 CONECT 66 64 67 170 171 CONECT 67 66 68 69 172 CONECT 68 67 173 CONECT 69 67 70 174 CONECT 70 69 71 175 CONECT 71 70 72 176 177 CONECT 72 71 73 81 178 CONECT 73 72 74 75 179 CONECT 74 73 180 181 182 CONECT 75 73 76 80 183 CONECT 76 75 77 184 185 CONECT 77 76 78 186 187 CONECT 78 77 79 80 188 CONECT 79 78 189 CONECT 80 78 75 CONECT 81 72 82 CONECT 82 81 83 2 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 11 CONECT 102 12 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 15 CONECT 107 15 CONECT 108 16 CONECT 109 17 CONECT 110 18 CONECT 111 19 CONECT 112 19 CONECT 113 19 CONECT 114 20 CONECT 115 21 CONECT 116 22 CONECT 117 23 CONECT 118 24 CONECT 119 25 CONECT 120 25 CONECT 121 25 CONECT 122 26 CONECT 123 27 CONECT 124 29 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 31 CONECT 129 33 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 37 CONECT 134 38 CONECT 135 39 CONECT 136 40 CONECT 137 41 CONECT 138 42 CONECT 139 43 CONECT 140 44 CONECT 141 45 CONECT 142 46 CONECT 143 46 CONECT 144 47 CONECT 145 48 CONECT 146 49 CONECT 147 49 CONECT 148 50 CONECT 149 51 CONECT 150 52 CONECT 151 52 CONECT 152 53 CONECT 153 54 CONECT 154 55 CONECT 155 56 CONECT 156 56 CONECT 157 56 CONECT 158 57 CONECT 159 58 CONECT 160 59 CONECT 161 60 CONECT 162 60 CONECT 163 60 CONECT 164 61 CONECT 165 62 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 66 CONECT 172 67 CONECT 173 68 CONECT 174 69 CONECT 175 70 CONECT 176 71 CONECT 177 71 CONECT 178 72 CONECT 179 73 CONECT 180 74 CONECT 181 74 CONECT 182 74 CONECT 183 75 CONECT 184 76 CONECT 185 76 CONECT 186 77 CONECT 187 77 CONECT 188 78 CONECT 189 79 MASTER 0 0 0 0 0 0 0 0 189 0 382 0 END SMILES for NP0004688 (Desertomycin B)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C([H])([H])\C([H])=C([H])/[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])O[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])O[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004688 (Desertomycin B)InChI=1S/C61H106O22/c1-31-14-10-11-18-45(68)36(6)55(74)32(2)15-12-16-34(4)60(79)81-49(39(9)50-22-23-53(72)80-50)19-13-17-40(63)25-41(64)27-46(69)37(7)56(75)38(8)47(70)28-42(65)26-43(66)29-48(71)51(24-35(5)54(73)33(3)20-21-44(31)67)82-61-59(78)58(77)57(76)52(30-62)83-61/h10,13-14,16-17,20-21,24,31-33,36-59,61-78H,11-12,15,18-19,22-23,25-30H2,1-9H3/b14-10-,17-13-,21-20-,34-16-,35-24-/t31-,32-,33+,36+,37-,38-,39+,40+,41-,42+,43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55-,56+,57+,58+,59+,61-/m0/s1 3D Structure for NP0004688 (Desertomycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H106O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1191.4970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1190.71758 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,7S,8S,9R,10R,13Z,15S,16S,17Z,19R,20R,21Z,23S,24R,26S,28R,30R,31S,32S,33S,34R,36S,38S,39Z,42R)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[(1S)-1-[(2S,5R)-5-hydroxyoxolan-2-yl]ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,7S,8S,9R,10R,13Z,15S,16S,17Z,19R,20R,21Z,23S,24R,26S,28R,30R,31S,32S,33S,34R,36S,38S,39Z,42R)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-42-[(1S)-1-[(2S,5R)-5-hydroxyoxolan-2-yl]ethyl]-3,7,9,15,19,21,31,33-octamethyl-23-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C1CCC(O)O1)C1CC=CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)CC(O)C(OC2OC(CO)C(O)C(O)C2O)C=C(C)C(O)C(C)C=CC(O)C(C)C=CCCC(O)C(C)C(O)C(C)CCC=C(C)C(=O)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H106O22/c1-31-14-10-11-18-45(68)36(6)55(74)32(2)15-12-16-34(4)60(79)81-49(39(9)50-22-23-53(72)80-50)19-13-17-40(63)25-41(64)27-46(69)37(7)56(75)38(8)47(70)28-42(65)26-43(66)29-48(71)51(24-35(5)54(73)33(3)20-21-44(31)67)82-61-59(78)58(77)57(76)52(30-62)83-61/h10,13-14,16-17,20-21,24,31-33,36-59,61-78H,11-12,15,18-19,22-23,25-30H2,1-9H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZQGMDHCZCLGAKC-UHFFFAOYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA001246 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 74041623 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
