Showing NP-Card for Cervimycin A (NP0005889)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:01:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cervimycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. Cervimycin A is found in Streptomyces and Streptomyces tendae. It was first documented in 2005 (PMID: 15940739). Based on a literature review very few articles have been published on 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005889 (Cervimycin A)
Mrv1652307012118053D
169178 0 0 0 0 999 V2000
-11.6893 -6.7440 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3349 -6.3864 -0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9765 -5.1390 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7407 -4.5163 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3842 -3.2022 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1353 -2.6414 2.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1547 -2.5319 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3539 -3.1716 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1966 -2.5418 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8374 -1.2853 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6553 -0.6684 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8209 -1.2797 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6522 -0.6773 2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 0.6528 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 0.9696 2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 1.5456 0.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1764 2.4135 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2213 1.9472 -0.5826 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4148 2.8433 -0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1210 3.3505 -1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5715 2.0223 -2.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1843 1.3381 -1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5407 1.0874 -1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9011 -0.3470 -1.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.3526 -0.5089 -0.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3745 -0.0487 0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6984 0.0975 0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6815 1.2682 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4659 1.0857 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2792 1.8695 -0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2660 1.3516 -2.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1246 1.2235 -3.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1478 2.0914 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 2.4970 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6146 2.8953 2.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 2.9774 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 3.9067 2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 4.3870 2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7148 4.3046 3.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 2.5310 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 3.2954 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 1.0800 0.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0604 0.7778 -0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 -0.1715 -0.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6614 -1.1121 -1.3023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2830 -0.7393 -1.8541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7596 -0.6009 -0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6433 -1.6612 -0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -1.2279 -0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6564 -1.7553 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8053 -0.8311 0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6735 -0.7207 -0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0102 0.6456 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 0.9086 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1888 1.5854 -1.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0122 2.6412 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6473 2.0551 0.8211 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5869 1.0693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7975 1.2899 1.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2499 0.1539 2.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6763 -0.2801 1.8233 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9761 -0.5259 0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3545 -0.3593 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0949 -1.4448 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4496 -2.5061 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5550 -1.3340 -0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9916 -2.5354 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8551 -0.0324 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2718 -1.3871 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6101 -1.4424 1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6551 -1.3755 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1275 0.4207 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8786 0.8483 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7558 1.5511 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5503 1.4523 1.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8417 -0.0069 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 1.5831 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0736 -1.3095 -1.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4843 -0.4084 -2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -1.4889 -1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 -0.4613 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8587 0.0754 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 0.5448 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 0.8260 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5892 -0.6450 -0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7426 -4.4828 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9744 -5.0393 -1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2816 -6.7274 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1521 -5.9410 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8082 -7.6896 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6627 -5.0047 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5340 -3.0174 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6383 0.1487 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4791 0.8803 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0409 3.7709 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1271 2.2656 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3406 3.8150 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9617 3.9764 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2148 2.2524 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7262 1.5073 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8584 -0.7197 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3026 -1.0018 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6941 -1.5449 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9482 0.2134 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8367 -0.8139 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6848 0.4256 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3792 2.0160 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7468 0.5378 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 0.5376 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0362 2.0842 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1890 0.3272 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8527 0.4558 -4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1329 0.8883 -4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3703 2.1802 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2714 2.5695 3.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 4.9056 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 3.5306 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 5.0239 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 0.3995 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -0.6748 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -1.2172 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -2.1537 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 0.2127 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -1.5364 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 0.3520 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -0.0940 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -2.7756 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 -1.8034 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 0.1821 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -1.2291 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6447 -1.2323 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7562 -0.0938 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8933 0.8485 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6201 2.0581 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6630 3.2130 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2343 3.3683 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1196 2.8465 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7208 2.2559 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2323 0.4662 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6132 -0.7529 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8572 -1.1893 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3594 0.5129 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6566 -1.5757 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0079 -2.8430 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8666 -2.3617 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3059 -3.3745 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3089 0.0832 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5713 0.8039 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9329 0.0502 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1428 -0.4808 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1782 -0.0747 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4974 1.7998 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9624 0.9863 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8320 0.0372 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5524 1.9368 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3972 -0.1342 2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 -0.5537 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 -0.4960 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -2.2960 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3442 0.6403 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 -0.5472 -3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5252 -0.6252 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 -1.3811 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -0.7446 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 0.8760 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 0.6196 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 1.2277 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -0.9281 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7121 -1.1853 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 2 0 0 0 0
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5 6 2 0 0 0 0
5 7 1 0 0 0 0
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12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
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21 22 1 0 0 0 0
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26 28 1 0 0 0 0
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31 32 1 0 0 0 0
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34 35 1 0 0 0 0
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62 72 1 0 0 0 0
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57 75 1 0 0 0 0
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42 84 1 0 0 0 0
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86 3 1 0 0 0 0
12 7 1 0 0 0 0
84 16 1 0 0 0 0
85 10 1 0 0 0 0
33 18 1 0 0 0 0
83 44 1 0 0 0 0
30 23 1 0 0 0 0
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74 59 1 0 0 0 0
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1 89 1 0 0 0 0
1 90 1 0 0 0 0
4 91 1 0 0 0 0
9 92 1 0 0 0 0
13 93 1 0 0 0 0
18 94 1 6 0 0 0
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19 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
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23100 1 6 0 0 0
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25103 1 0 0 0 0
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26105 1 1 0 0 0
27106 1 0 0 0 0
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29108 1 0 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
31111 1 1 0 0 0
32112 1 0 0 0 0
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35115 1 0 0 0 0
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38118 1 0 0 0 0
42119 1 1 0 0 0
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62143 1 6 0 0 0
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68149 1 0 0 0 0
71150 1 0 0 0 0
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84167 1 6 0 0 0
85168 1 0 0 0 0
85169 1 0 0 0 0
M END
3D MOL for NP0005889 (Cervimycin A)
RDKit 3D
169178 0 0 0 0 0 0 0 0999 V2000
-11.6893 -6.7440 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3349 -6.3864 -0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9765 -5.1390 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7407 -4.5163 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3842 -3.2022 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1353 -2.6414 2.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1547 -2.5319 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3539 -3.1716 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1966 -2.5418 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8374 -1.2853 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6553 -0.6684 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8209 -1.2797 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6522 -0.6773 2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 0.6528 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 0.9696 2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 1.5456 0.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1764 2.4135 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2213 1.9472 -0.5826 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4148 2.8433 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1210 3.3505 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5715 2.0223 -2.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1843 1.3381 -1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.8053 -0.8311 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6735 -0.7207 -0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0102 0.6456 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 0.9086 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.6473 2.0551 0.8211 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5869 1.0693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.2499 0.1539 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3545 -0.3593 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0949 -1.4448 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5503 1.4523 1.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0761 -2.7756 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 -1.8034 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 0.1821 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -1.2291 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6447 -1.2323 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7562 -0.0938 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8933 0.8485 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6201 2.0581 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6630 3.2130 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2343 3.3683 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1196 2.8465 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7208 2.2559 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2323 0.4662 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6132 -0.7529 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8572 -1.1893 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3594 0.5129 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6566 -1.5757 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0079 -2.8430 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.5713 0.8039 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4974 1.7998 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8320 0.0372 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7855 -0.5472 -3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
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5 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
11 14 1 0
14 15 2 0
14 16 1 0
16 17 1 6
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
21 31 1 0
31 32 1 0
31 33 1 0
16 34 1 0
34 35 1 0
34 36 2 0
36 37 1 0
37 38 1 0
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36 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
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49 50 1 0
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55 56 1 0
56 57 1 0
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58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
66 64 1 1
66 67 1 0
66 68 1 0
66 69 1 0
69 70 2 0
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62 72 1 0
72 73 1 0
72 74 1 0
57 75 1 0
75 76 1 0
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52 78 1 0
78 79 1 0
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42 84 1 0
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86 3 1 0
12 7 1 0
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33 18 1 0
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30 23 1 0
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1 88 1 0
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13 93 1 0
18 94 1 6
19 95 1 0
19 96 1 0
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23100 1 6
24101 1 0
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26105 1 1
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28107 1 1
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29110 1 0
31111 1 1
32112 1 0
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32114 1 0
35115 1 0
38116 1 0
38117 1 0
38118 1 0
42119 1 1
44120 1 1
45121 1 0
45122 1 0
46123 1 0
46124 1 0
47125 1 6
49126 1 1
50127 1 0
50128 1 0
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51130 1 0
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55133 1 0
55134 1 0
56135 1 0
56136 1 0
57137 1 1
59138 1 1
60139 1 0
60140 1 0
61141 1 0
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67144 1 0
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79161 1 0
79162 1 0
81163 1 1
82164 1 0
82165 1 0
82166 1 0
84167 1 6
85168 1 0
85169 1 0
M END
3D SDF for NP0005889 (Cervimycin A)
Mrv1652307012118053D
169178 0 0 0 0 999 V2000
-11.6893 -6.7440 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3349 -6.3864 -0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9765 -5.1390 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7407 -4.5163 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3842 -3.2022 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1353 -2.6414 2.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1547 -2.5319 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3539 -3.1716 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1966 -2.5418 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8374 -1.2853 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6553 -0.6684 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8209 -1.2797 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6522 -0.6773 2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 0.6528 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 0.9696 2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 1.5456 0.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1764 2.4135 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2213 1.9472 -0.5826 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4148 2.8433 -0.1788 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1210 3.3505 -1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5715 2.0223 -2.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1843 1.3381 -1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5407 1.0874 -1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9011 -0.3470 -1.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.3526 -0.5089 -0.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3745 -0.0487 0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6984 0.0975 0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6815 1.2682 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4659 1.0857 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2792 1.8695 -0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2660 1.3516 -2.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.1478 2.0914 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 2.4970 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6146 2.8953 2.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7148 4.3046 3.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 2.5310 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 3.2954 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 1.0800 0.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0604 0.7778 -0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 -0.1715 -0.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6614 -1.1121 -1.3023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2830 -0.7393 -1.8541 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7596 -0.6009 -0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6433 -1.6612 -0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -1.2279 -0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6564 -1.7553 0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8053 -0.8311 0.7314 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6735 -0.7207 -0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0102 0.6456 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 0.9086 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1888 1.5854 -1.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0122 2.6412 -0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6473 2.0551 0.8211 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5869 1.0693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7975 1.2899 1.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2499 0.1539 2.0701 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6763 -0.2801 1.8233 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9761 -0.5259 0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3545 -0.3593 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0949 -1.4448 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4496 -2.5061 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5550 -1.3340 -0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9916 -2.5354 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8551 -0.0324 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2718 -1.3871 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6101 -1.4424 1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6551 -1.3755 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1275 0.4207 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8786 0.8483 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7558 1.5511 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5503 1.4523 1.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8417 -0.0069 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 1.5831 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0736 -1.3095 -1.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4843 -0.4084 -2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -1.4889 -1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 -0.4613 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8587 0.0754 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 0.5448 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5892 -0.6450 -0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.9744 -5.0393 -1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2816 -6.7274 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1521 -5.9410 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8082 -7.6896 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6627 -5.0047 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5340 -3.0174 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6383 0.1487 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4791 0.8803 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0409 3.7709 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1271 2.2656 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3406 3.8150 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9617 3.9764 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2148 2.2524 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7262 1.5073 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8584 -0.7197 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3026 -1.0018 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6941 -1.5449 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9482 0.2134 -1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8367 -0.8139 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6848 0.4256 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3792 2.0160 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7468 0.5378 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 0.5376 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0362 2.0842 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1890 0.3272 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8527 0.4558 -4.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1329 0.8883 -4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3703 2.1802 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2714 2.5695 3.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 4.9056 3.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9874 3.5306 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 5.0239 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7588 0.3995 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -0.6748 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3249 -1.2172 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -2.1537 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 0.2127 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0088 -1.5364 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 0.3520 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -0.0940 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 -2.7756 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0298 -1.8034 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4447 0.1821 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -1.2291 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6447 -1.2323 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7562 -0.0938 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8933 0.8485 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6201 2.0581 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6630 3.2130 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2343 3.3683 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1196 2.8465 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7208 2.2559 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2323 0.4662 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6132 -0.7529 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8572 -1.1893 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3594 0.5129 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6566 -1.5757 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0079 -2.8430 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8666 -2.3617 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3059 -3.3745 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3089 0.0832 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5713 0.8039 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9329 0.0502 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1428 -0.4808 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1782 -0.0747 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4974 1.7998 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9624 0.9863 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8320 0.0372 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5524 1.9368 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3972 -0.1342 2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 -0.5537 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4116 -0.4960 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -2.2960 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3442 0.6403 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7855 -0.5472 -3.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5252 -0.6252 -3.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 -1.3811 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -0.7446 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 0.8760 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 0.6196 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 1.2277 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -0.9281 -1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7121 -1.1853 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
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66 64 1 1 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
66 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
62 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
57 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
52 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
47 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
42 84 1 0 0 0 0
84 85 1 0 0 0 0
8 86 1 0 0 0 0
86 87 2 0 0 0 0
86 3 1 0 0 0 0
12 7 1 0 0 0 0
84 16 1 0 0 0 0
85 10 1 0 0 0 0
33 18 1 0 0 0 0
83 44 1 0 0 0 0
30 23 1 0 0 0 0
80 49 1 0 0 0 0
77 54 1 0 0 0 0
74 59 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
4 91 1 0 0 0 0
9 92 1 0 0 0 0
13 93 1 0 0 0 0
18 94 1 6 0 0 0
19 95 1 0 0 0 0
19 96 1 0 0 0 0
20 97 1 0 0 0 0
20 98 1 0 0 0 0
21 99 1 6 0 0 0
23100 1 6 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
26105 1 1 0 0 0
27106 1 0 0 0 0
28107 1 1 0 0 0
29108 1 0 0 0 0
29109 1 0 0 0 0
29110 1 0 0 0 0
31111 1 1 0 0 0
32112 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
35115 1 0 0 0 0
38116 1 0 0 0 0
38117 1 0 0 0 0
38118 1 0 0 0 0
42119 1 1 0 0 0
44120 1 1 0 0 0
45121 1 0 0 0 0
45122 1 0 0 0 0
46123 1 0 0 0 0
46124 1 0 0 0 0
47125 1 6 0 0 0
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50127 1 0 0 0 0
50128 1 0 0 0 0
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51130 1 0 0 0 0
52131 1 1 0 0 0
54132 1 1 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
56135 1 0 0 0 0
56136 1 0 0 0 0
57137 1 1 0 0 0
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60139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
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67146 1 0 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
71150 1 0 0 0 0
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73152 1 0 0 0 0
73153 1 0 0 0 0
73154 1 0 0 0 0
75155 1 1 0 0 0
76156 1 0 0 0 0
76157 1 0 0 0 0
76158 1 0 0 0 0
78159 1 6 0 0 0
79160 1 0 0 0 0
79161 1 0 0 0 0
79162 1 0 0 0 0
81163 1 1 0 0 0
82164 1 0 0 0 0
82165 1 0 0 0 0
82166 1 0 0 0 0
84167 1 6 0 0 0
85168 1 0 0 0 0
85169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005889
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])C(=O)C(C(=O)C([H])([H])[H])=C(O[H])[C@]6(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C8([H])[H])C([H])([H])C7([H])[H])C(=O)C7=C(O[H])C8=C(C([H])=C7C([H])([H])[C@]56[H])C(=O)C(OC([H])([H])[H])=C([H])C8=O)O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H82O25/c1-26(63)50-55(68)56(35-24-33-23-34-52(37(65)25-43(74-10)53(34)66)54(67)51(33)58(70)62(35,57(50)69)87-49-22-16-41(31(6)80-49)81-44-17-11-36(64)27(2)75-44)86-48-21-14-40(30(5)79-48)84-46-19-12-38(28(3)77-46)82-45-18-13-39(29(4)76-45)83-47-20-15-42(32(7)78-47)85-60(73)61(8,9)59(71)72/h23,25,27-32,35-36,38-42,44-49,56,64,67,69H,11-22,24H2,1-10H3,(H,71,72)/t27-,28+,29+,30-,31-,32+,35-,36+,38+,39+,40+,41+,42+,44+,45+,46+,47+,48+,49+,56-,62+/m1/s1
> <INCHI_KEY>
DTTQURMKQUWCNN-ZVSUTAIVSA-N
> <FORMULA>
C62H82O25
> <MOLECULAR_WEIGHT>
1227.313
> <EXACT_MASS>
1226.51451814
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
129.7038692993242
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid
> <ALOGPS_LOGP>
3.04
> <JCHEM_LOGP>
6.958410211666663
> <ALOGPS_LOGS>
-5.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8757171477410672
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6789590569183277
> <JCHEM_PKA_STRONGEST_BASIC>
-3.150846782070988
> <JCHEM_POLAR_SURFACE_AREA>
329.62999999999994
> <JCHEM_REFRACTIVITY>
301.6041999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005889 (Cervimycin A)
RDKit 3D
169178 0 0 0 0 0 0 0 0999 V2000
-11.6893 -6.7440 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3349 -6.3864 -0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9765 -5.1390 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7407 -4.5163 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3842 -3.2022 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1353 -2.6414 2.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1547 -2.5319 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3539 -3.1716 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1966 -2.5418 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8374 -1.2853 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6553 -0.6684 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8209 -1.2797 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6522 -0.6773 2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2420 0.6528 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6049 0.9696 2.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 1.5456 0.8768 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1764 2.4135 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2213 1.9472 -0.5826 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4148 2.8433 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1210 3.3505 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5715 2.0223 -2.1183 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1843 1.3381 -1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5407 1.0874 -1.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9011 -0.3470 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3526 -0.5089 -0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3745 -0.0487 0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6984 0.0975 0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6815 1.2682 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4659 1.0857 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2792 1.8695 -0.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2660 1.3516 -2.4805 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1246 1.2235 -3.9754 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1478 2.0914 -1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8094 2.4970 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6146 2.8953 2.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6043 2.9774 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0763 3.9067 2.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 4.3870 2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7148 4.3046 3.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 2.5310 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 3.2954 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 1.0800 0.3334 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0604 0.7778 -0.6206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 -0.1715 -0.2738 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6614 -1.1121 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -0.7393 -1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -0.6009 -0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6433 -1.6612 -0.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -1.2279 -0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6564 -1.7553 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8053 -0.8311 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6735 -0.7207 -0.4996 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0102 0.6456 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2937 0.9086 -0.1651 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1888 1.5854 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0122 2.6412 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6473 2.0551 0.8211 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5869 1.0693 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7975 1.2899 1.2238 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2499 0.1539 2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6763 -0.2801 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9761 -0.5259 0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3545 -0.3593 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0949 -1.4448 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4496 -2.5061 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5550 -1.3340 -0.5845 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9916 -2.5354 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8551 -0.0324 -1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2718 -1.3871 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6101 -1.4424 1.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6551 -1.3755 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1275 0.4207 -0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8786 0.8483 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7558 1.5511 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5503 1.4523 1.6797 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8417 -0.0069 1.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 1.5831 1.0682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0736 -1.3095 -1.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4843 -0.4084 -2.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -1.4889 -1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 -0.4613 0.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8587 0.0754 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9654 0.5448 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4444 0.8260 0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5892 -0.6450 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7426 -4.4828 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9744 -5.0393 -1.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2816 -6.7274 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1521 -5.9410 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8082 -7.6896 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6627 -5.0047 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5340 -3.0174 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8933 0.8485 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6201 2.0581 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1196 2.8465 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7208 2.2559 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2323 0.4662 3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8572 -1.1893 2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8320 0.0372 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7121 -1.1853 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
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85169 1 0
M END
PDB for NP0005889 (Cervimycin A)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 -11.689 -6.744 -0.726 0.00 0.00 C+0 HETATM 2 O UNK 0 -10.335 -6.386 -0.519 0.00 0.00 O+0 HETATM 3 C UNK 0 -9.976 -5.139 0.006 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.741 -4.516 0.887 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.384 -3.202 1.454 0.00 0.00 C+0 HETATM 6 O UNK 0 -11.135 -2.641 2.291 0.00 0.00 O+0 HETATM 7 C UNK 0 -9.155 -2.532 1.057 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.354 -3.172 0.142 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.197 -2.542 -0.232 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.837 -1.285 0.300 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.655 -0.668 1.212 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.821 -1.280 1.602 0.00 0.00 C+0 HETATM 13 O UNK 0 -9.652 -0.677 2.513 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.242 0.653 1.732 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.605 0.970 2.853 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.402 1.546 0.877 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.176 2.414 0.110 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.221 1.947 -0.583 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.415 2.843 -0.179 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.121 3.350 -1.443 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.572 2.022 -2.118 0.00 0.00 C+0 HETATM 22 O UNK 0 -11.184 1.338 -1.068 0.00 0.00 O+0 HETATM 23 C UNK 0 -12.541 1.087 -1.280 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.901 -0.347 -1.351 0.00 0.00 C+0 HETATM 25 C UNK 0 -14.353 -0.509 -0.897 0.00 0.00 C+0 HETATM 26 C UNK 0 -14.374 -0.049 0.548 0.00 0.00 C+0 HETATM 27 O UNK 0 -15.698 0.098 0.965 0.00 0.00 O+0 HETATM 28 C UNK 0 -13.681 1.268 0.707 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.466 1.086 1.613 0.00 0.00 C+0 HETATM 30 O UNK 0 -13.279 1.869 -0.453 0.00 0.00 O+0 HETATM 31 C UNK 0 -9.266 1.352 -2.481 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.125 1.224 -3.975 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.148 2.091 -1.997 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.809 2.497 1.899 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.615 2.895 2.989 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.604 2.977 1.847 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.076 3.907 2.866 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.684 4.387 2.688 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.715 4.305 3.844 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.786 2.531 0.741 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.986 3.295 0.187 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.989 1.080 0.333 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.060 0.778 -0.621 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.136 -0.172 -0.274 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.661 -1.112 -1.302 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.283 -0.739 -1.854 0.00 0.00 C+0 HETATM 47 C UNK 0 0.760 -0.601 -0.778 0.00 0.00 C+0 HETATM 48 O UNK 0 1.643 -1.661 -0.775 0.00 0.00 O+0 HETATM 49 C UNK 0 2.939 -1.228 -0.738 0.00 0.00 C+0 HETATM 50 C UNK 0 3.656 -1.755 0.516 0.00 0.00 C+0 HETATM 51 C UNK 0 4.805 -0.831 0.731 0.00 0.00 C+0 HETATM 52 C UNK 0 5.673 -0.721 -0.500 0.00 0.00 C+0 HETATM 53 O UNK 0 6.010 0.646 -0.582 0.00 0.00 O+0 HETATM 54 C UNK 0 7.294 0.909 -0.165 0.00 0.00 C+0 HETATM 55 C UNK 0 8.189 1.585 -1.153 0.00 0.00 C+0 HETATM 56 C UNK 0 9.012 2.641 -0.397 0.00 0.00 C+0 HETATM 57 C UNK 0 9.647 2.055 0.821 0.00 0.00 C+0 HETATM 58 O UNK 0 10.587 1.069 0.579 0.00 0.00 O+0 HETATM 59 C UNK 0 11.797 1.290 1.224 0.00 0.00 C+0 HETATM 60 C UNK 0 12.250 0.154 2.070 0.00 0.00 C+0 HETATM 61 C UNK 0 13.676 -0.280 1.823 0.00 0.00 C+0 HETATM 62 C UNK 0 13.976 -0.526 0.381 0.00 0.00 C+0 HETATM 63 O UNK 0 15.354 -0.359 0.170 0.00 0.00 O+0 HETATM 64 C UNK 0 16.095 -1.445 -0.350 0.00 0.00 C+0 HETATM 65 O UNK 0 15.450 -2.506 -0.600 0.00 0.00 O+0 HETATM 66 C UNK 0 17.555 -1.334 -0.585 0.00 0.00 C+0 HETATM 67 C UNK 0 17.992 -2.535 -1.374 0.00 0.00 C+0 HETATM 68 C UNK 0 17.855 -0.032 -1.262 0.00 0.00 C+0 HETATM 69 C UNK 0 18.272 -1.387 0.745 0.00 0.00 C+0 HETATM 70 O UNK 0 17.610 -1.442 1.810 0.00 0.00 O+0 HETATM 71 O UNK 0 19.655 -1.375 0.829 0.00 0.00 O+0 HETATM 72 C UNK 0 13.127 0.421 -0.459 0.00 0.00 C+0 HETATM 73 C UNK 0 13.879 0.848 -1.705 0.00 0.00 C+0 HETATM 74 O UNK 0 12.756 1.551 0.255 0.00 0.00 O+0 HETATM 75 C UNK 0 8.550 1.452 1.680 0.00 0.00 C+0 HETATM 76 C UNK 0 8.842 -0.007 1.926 0.00 0.00 C+0 HETATM 77 O UNK 0 7.301 1.583 1.068 0.00 0.00 O+0 HETATM 78 C UNK 0 5.074 -1.310 -1.696 0.00 0.00 C+0 HETATM 79 C UNK 0 5.484 -0.408 -2.897 0.00 0.00 C+0 HETATM 80 O UNK 0 3.730 -1.489 -1.825 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.006 -0.461 0.525 0.00 0.00 C+0 HETATM 82 C UNK 0 0.859 0.075 1.628 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.965 0.545 0.262 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.444 0.826 0.016 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.589 -0.645 -0.110 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.743 -4.483 -0.402 0.00 0.00 C+0 HETATM 87 O UNK 0 -7.974 -5.039 -1.244 0.00 0.00 O+0 HETATM 88 H UNK 0 -12.282 -6.727 0.220 0.00 0.00 H+0 HETATM 89 H UNK 0 -12.152 -5.941 -1.358 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.808 -7.690 -1.247 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.663 -5.005 1.194 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.534 -3.017 -0.959 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.638 0.149 2.998 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.479 0.880 -0.456 0.00 0.00 H+0 HETATM 95 H UNK 0 -9.041 3.771 0.310 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.127 2.266 0.408 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.341 3.815 -2.072 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.962 3.976 -1.170 0.00 0.00 H+0 HETATM 99 H UNK 0 -11.215 2.252 -2.963 0.00 0.00 H+0 HETATM 100 H UNK 0 -12.726 1.507 -2.330 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.858 -0.720 -2.396 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.303 -1.002 -0.671 0.00 0.00 H+0 HETATM 103 H UNK 0 -14.694 -1.545 -0.962 0.00 0.00 H+0 HETATM 104 H UNK 0 -14.948 0.213 -1.499 0.00 0.00 H+0 HETATM 105 H UNK 0 -13.837 -0.814 1.120 0.00 0.00 H+0 HETATM 106 H UNK 0 -15.685 0.426 1.888 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.379 2.016 1.229 0.00 0.00 H+0 HETATM 108 H UNK 0 -12.747 0.538 2.535 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.707 0.538 1.028 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.036 2.084 1.844 0.00 0.00 H+0 HETATM 111 H UNK 0 -9.189 0.327 -2.063 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.853 0.456 -4.376 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.133 0.888 -4.284 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.370 2.180 -4.495 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.271 2.570 3.902 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.303 4.906 3.576 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.987 3.531 2.485 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.604 5.024 1.758 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.759 0.400 1.209 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.450 -0.675 0.656 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.325 -1.217 -2.180 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.522 -2.154 -0.896 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.298 0.213 -2.402 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.009 -1.536 -2.571 0.00 0.00 H+0 HETATM 125 H UNK 0 1.354 0.352 -0.851 0.00 0.00 H+0 HETATM 126 H UNK 0 2.953 -0.094 -0.646 0.00 0.00 H+0 HETATM 127 H UNK 0 4.076 -2.776 0.319 0.00 0.00 H+0 HETATM 128 H UNK 0 3.030 -1.803 1.394 0.00 0.00 H+0 HETATM 129 H UNK 0 4.445 0.182 1.068 0.00 0.00 H+0 HETATM 130 H UNK 0 5.405 -1.229 1.583 0.00 0.00 H+0 HETATM 131 H UNK 0 6.645 -1.232 -0.195 0.00 0.00 H+0 HETATM 132 H UNK 0 7.756 -0.094 0.080 0.00 0.00 H+0 HETATM 133 H UNK 0 8.893 0.849 -1.596 0.00 0.00 H+0 HETATM 134 H UNK 0 7.620 2.058 -1.972 0.00 0.00 H+0 HETATM 135 H UNK 0 9.663 3.213 -1.055 0.00 0.00 H+0 HETATM 136 H UNK 0 8.234 3.368 -0.021 0.00 0.00 H+0 HETATM 137 H UNK 0 10.120 2.846 1.475 0.00 0.00 H+0 HETATM 138 H UNK 0 11.721 2.256 1.811 0.00 0.00 H+0 HETATM 139 H UNK 0 12.232 0.466 3.160 0.00 0.00 H+0 HETATM 140 H UNK 0 11.613 -0.753 2.040 0.00 0.00 H+0 HETATM 141 H UNK 0 13.857 -1.189 2.451 0.00 0.00 H+0 HETATM 142 H UNK 0 14.359 0.513 2.248 0.00 0.00 H+0 HETATM 143 H UNK 0 13.657 -1.576 0.116 0.00 0.00 H+0 HETATM 144 H UNK 0 19.008 -2.843 -1.112 0.00 0.00 H+0 HETATM 145 H UNK 0 17.867 -2.362 -2.467 0.00 0.00 H+0 HETATM 146 H UNK 0 17.306 -3.374 -1.106 0.00 0.00 H+0 HETATM 147 H UNK 0 17.309 0.083 -2.197 0.00 0.00 H+0 HETATM 148 H UNK 0 17.571 0.804 -0.595 0.00 0.00 H+0 HETATM 149 H UNK 0 18.933 0.050 -1.486 0.00 0.00 H+0 HETATM 150 H UNK 0 20.143 -0.481 0.881 0.00 0.00 H+0 HETATM 151 H UNK 0 12.178 -0.075 -0.771 0.00 0.00 H+0 HETATM 152 H UNK 0 13.497 1.800 -2.117 0.00 0.00 H+0 HETATM 153 H UNK 0 14.962 0.986 -1.484 0.00 0.00 H+0 HETATM 154 H UNK 0 13.832 0.037 -2.474 0.00 0.00 H+0 HETATM 155 H UNK 0 8.552 1.937 2.682 0.00 0.00 H+0 HETATM 156 H UNK 0 9.397 -0.134 2.896 0.00 0.00 H+0 HETATM 157 H UNK 0 7.890 -0.554 2.086 0.00 0.00 H+0 HETATM 158 H UNK 0 9.412 -0.496 1.135 0.00 0.00 H+0 HETATM 159 H UNK 0 5.614 -2.296 -1.914 0.00 0.00 H+0 HETATM 160 H UNK 0 5.344 0.640 -2.524 0.00 0.00 H+0 HETATM 161 H UNK 0 4.785 -0.547 -3.730 0.00 0.00 H+0 HETATM 162 H UNK 0 6.525 -0.625 -3.192 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.529 -1.381 0.799 0.00 0.00 H+0 HETATM 164 H UNK 0 1.138 -0.745 2.343 0.00 0.00 H+0 HETATM 165 H UNK 0 0.291 0.876 2.204 0.00 0.00 H+0 HETATM 166 H UNK 0 1.731 0.620 1.225 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.537 1.228 -1.061 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.432 -0.928 -1.199 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.712 -1.185 0.385 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 CONECT 3 2 4 86 CONECT 4 3 5 91 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 12 CONECT 8 7 9 86 CONECT 9 8 10 92 CONECT 10 9 11 85 CONECT 11 10 12 14 CONECT 12 11 13 7 CONECT 13 12 93 CONECT 14 11 15 16 CONECT 15 14 CONECT 16 14 17 34 84 CONECT 17 16 18 CONECT 18 17 19 33 94 CONECT 19 18 20 95 96 CONECT 20 19 21 97 98 CONECT 21 20 22 31 99 CONECT 22 21 23 CONECT 23 22 24 30 100 CONECT 24 23 25 101 102 CONECT 25 24 26 103 104 CONECT 26 25 27 28 105 CONECT 27 26 106 CONECT 28 26 29 30 107 CONECT 29 28 108 109 110 CONECT 30 28 23 CONECT 31 21 32 33 111 CONECT 32 31 112 113 114 CONECT 33 31 18 CONECT 34 16 35 36 CONECT 35 34 115 CONECT 36 34 37 40 CONECT 37 36 38 39 CONECT 38 37 116 117 118 CONECT 39 37 CONECT 40 36 41 42 CONECT 41 40 CONECT 42 40 43 84 119 CONECT 43 42 44 CONECT 44 43 45 83 120 CONECT 45 44 46 121 122 CONECT 46 45 47 123 124 CONECT 47 46 48 81 125 CONECT 48 47 49 CONECT 49 48 50 80 126 CONECT 50 49 51 127 128 CONECT 51 50 52 129 130 CONECT 52 51 53 78 131 CONECT 53 52 54 CONECT 54 53 55 77 132 CONECT 55 54 56 133 134 CONECT 56 55 57 135 136 CONECT 57 56 58 75 137 CONECT 58 57 59 CONECT 59 58 60 74 138 CONECT 60 59 61 139 140 CONECT 61 60 62 141 142 CONECT 62 61 63 72 143 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 69 CONECT 67 66 144 145 146 CONECT 68 66 147 148 149 CONECT 69 66 70 71 CONECT 70 69 CONECT 71 69 150 CONECT 72 62 73 74 151 CONECT 73 72 152 153 154 CONECT 74 72 59 CONECT 75 57 76 77 155 CONECT 76 75 156 157 158 CONECT 77 75 54 CONECT 78 52 79 80 159 CONECT 79 78 160 161 162 CONECT 80 78 49 CONECT 81 47 82 83 163 CONECT 82 81 164 165 166 CONECT 83 81 44 CONECT 84 42 85 16 167 CONECT 85 84 10 168 169 CONECT 86 8 87 3 CONECT 87 86 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 4 CONECT 92 9 CONECT 93 13 CONECT 94 18 CONECT 95 19 CONECT 96 19 CONECT 97 20 CONECT 98 20 CONECT 99 21 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 29 CONECT 109 29 CONECT 110 29 CONECT 111 31 CONECT 112 32 CONECT 113 32 CONECT 114 32 CONECT 115 35 CONECT 116 38 CONECT 117 38 CONECT 118 38 CONECT 119 42 CONECT 120 44 CONECT 121 45 CONECT 122 45 CONECT 123 46 CONECT 124 46 CONECT 125 47 CONECT 126 49 CONECT 127 50 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 52 CONECT 132 54 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 56 CONECT 137 57 CONECT 138 59 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 62 CONECT 144 67 CONECT 145 67 CONECT 146 67 CONECT 147 68 CONECT 148 68 CONECT 149 68 CONECT 150 71 CONECT 151 72 CONECT 152 73 CONECT 153 73 CONECT 154 73 CONECT 155 75 CONECT 156 76 CONECT 157 76 CONECT 158 76 CONECT 159 78 CONECT 160 79 CONECT 161 79 CONECT 162 79 CONECT 163 81 CONECT 164 82 CONECT 165 82 CONECT 166 82 CONECT 167 84 CONECT 168 85 CONECT 169 85 MASTER 0 0 0 0 0 0 0 0 169 0 356 0 END SMILES for NP0005889 (Cervimycin A)[H]OC(=O)C(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(O[C@@]5([H])C(=O)C(C(=O)C([H])([H])[H])=C(O[H])[C@]6(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C8([H])[H])C([H])([H])C7([H])[H])C(=O)C7=C(O[H])C8=C(C([H])=C7C([H])([H])[C@]56[H])C(=O)C(OC([H])([H])[H])=C([H])C8=O)O[C@]4([H])C([H])([H])[H])O[C@@]3([H])C([H])([H])[H])O[C@@]2([H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005889 (Cervimycin A)InChI=1S/C62H82O25/c1-26(63)50-55(68)56(35-24-33-23-34-52(37(65)25-43(74-10)53(34)66)54(67)51(33)58(70)62(35,57(50)69)87-49-22-16-41(31(6)80-49)81-44-17-11-36(64)27(2)75-44)86-48-21-14-40(30(5)79-48)84-46-19-12-38(28(3)77-46)82-45-18-13-39(29(4)76-45)83-47-20-15-42(32(7)78-47)85-60(73)61(8,9)59(71)72/h23,25,27-32,35-36,38-42,44-49,56,64,67,69H,11-22,24H2,1-10H3,(H,71,72)/t27-,28+,29+,30-,31-,32+,35-,36+,38+,39+,40+,41+,42+,44+,45+,46+,47+,48+,49+,56-,62+/m1/s1 3D Structure for NP0005889 (Cervimycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H82O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1227.3130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1226.51452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-1,2,4a,5,7,10,12,12a-octahydrotetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2S,3S,6S)-6-{[(2R,3S,6S)-6-{[(1R,4aS,12aR)-3-acetyl-4,6-dihydroxy-4a-{[(2S,5S,6R)-5-{[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}-2,2-dimethyl-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(=O)C2=C(O)C3=C(C[C@@H]4[C@@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](OC(=O)C(C)(C)C(O)=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C(=O)C(C(C)=O)=C(O)[C@]4(O[C@H]4CC[C@H](O[C@H]5CC[C@H](O)[C@@H](C)O5)[C@@H](C)O4)C3=O)C=C2C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H82O25/c1-26(63)50-55(68)56(35-24-33-23-34-52(37(65)25-43(74-10)53(34)66)54(67)51(33)58(70)62(35,57(50)69)87-49-22-16-41(31(6)80-49)81-44-17-11-36(64)27(2)75-44)86-48-21-14-40(30(5)79-48)84-46-19-12-38(28(3)77-46)82-45-18-13-39(29(4)76-45)83-47-20-15-42(32(7)78-47)85-60(73)61(8,9)59(71)72/h23,25,27-32,35-36,38-42,44-49,56,64,67,69H,11-22,24H2,1-10H3,(H,71,72)/t27-,28+,29+,30-,31-,32+,35-,36+,38+,39+,40+,41+,42+,44+,45+,46+,47+,48+,49+,56-,62+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DTTQURMKQUWCNN-ZVSUTAIVSA-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 anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Anthracenes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Anthraquinones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthraquinone glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA009633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9731994 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11557219 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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