Showing NP-Card for Ditrisarubicin B (NP0021908)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:09:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021908 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ditrisarubicin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (7S,8S,10R)-7-{[(2R,4S,5R,6R)-5-{[(1R,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-5-{[(1S,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Ditrisarubicin B is found in Streptomyces and Streptomyces cyaneus. Based on a literature review very few articles have been published on (7S,8S,10R)-7-{[(2R,4S,5R,6R)-5-{[(1R,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-5-{[(1S,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021908 (Ditrisarubicin B)
Mrv1652307042108023D
164175 0 0 0 0 999 V2000
-1.0234 -4.4898 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -3.2585 -3.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5656 -2.0179 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9054 -1.0282 -3.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 -2.1298 -2.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5798 -2.2463 -1.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1005 -0.9981 -1.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -0.9884 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7618 -0.6326 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2310 -0.7230 0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6322 -2.0580 1.0072 N 0 0 2 0 0 0 0 0 0 0 0 0
5.0238 -2.5523 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0297 -2.3212 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.0246 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3415 -0.0535 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8638 1.2014 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7696 1.6631 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6076 2.8003 -0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2977 3.5108 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6163 3.7999 -1.2079 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9907 5.0221 -2.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9782 5.8031 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0573 6.9842 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8047 5.0446 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8112 4.1417 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0327 4.3713 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7333 4.1310 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1826 3.1932 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5963 2.1752 0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8553 1.1680 1.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2696 -0.2344 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 1.3530 1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5105 -0.5384 -1.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2956 0.0044 -2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 -0.1649 -1.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6324 -2.6269 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1152 -3.4504 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 -3.8449 0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -3.8362 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -3.4095 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -2.5942 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 -2.1981 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -2.2349 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -1.3954 -1.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3519 -1.0058 -1.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8560 0.1940 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2131 0.9268 -0.5382 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4621 1.7648 -0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6906 2.8870 -0.0820 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.6615 3.9121 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 2.6336 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5765 0.7226 -0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8222 1.2306 -1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5972 0.9673 0.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7773 0.1374 -0.3574 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9925 0.9979 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1163 0.1875 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1904 1.0192 -0.8595 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4580 0.1498 -0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5099 1.0104 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3424 0.4868 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5351 2.4835 -0.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.2600 3.1735 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2581 3.0317 -0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3706 2.1004 0.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2078 2.6903 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2725 1.7103 0.8848 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9883 2.2079 1.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6770 1.5368 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9190 2.1946 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1061 -0.2752 -1.9410 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2071 -0.4685 -2.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 0.2311 -2.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -3.8163 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 -3.4576 2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 -4.6661 3.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 -5.0158 4.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 -5.7941 5.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -6.2089 5.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -5.8611 4.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 -6.3287 5.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1972 -5.0717 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -4.6715 2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -5.0698 2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6625 -4.5251 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 -4.7591 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -5.3400 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -3.1357 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7554 -3.5065 -4.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 -1.4320 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -3.0863 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 -1.3468 -3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -2.9648 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -2.0504 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 0.4351 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 -1.2630 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 -0.1604 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -3.6704 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 -2.4438 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -2.0066 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5715 -2.3318 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1308 -3.3745 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5353 -1.6997 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 1.0509 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0192 1.9328 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4173 0.8259 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1532 2.0997 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9080 3.4210 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2271 2.9185 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4267 4.6955 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0813 5.6407 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4017 5.8017 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8983 3.1701 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4996 4.0418 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8262 4.5860 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1761 5.0824 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4074 1.6455 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2035 1.3229 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7585 -0.7865 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4324 -0.8542 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0778 -0.1644 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -1.6384 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 -0.3096 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1847 1.1007 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 -0.5061 -3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -4.4036 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -2.2448 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 -0.5010 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 0.9625 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 0.2371 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 1.5175 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 2.0280 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 4.3894 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 3.4011 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 4.7014 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 2.5346 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 3.6063 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 1.8569 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 0.2075 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9712 0.4231 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9574 -0.6529 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 -0.3295 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9316 1.7581 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1413 1.4740 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2642 -0.6623 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7698 -0.2347 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0396 2.6810 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5748 2.4261 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6249 3.8986 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1284 3.7383 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8722 1.6478 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6974 0.9274 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1559 3.2868 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6965 1.9151 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7419 0.4527 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4061 1.9334 3.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -1.2466 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9085 -1.2827 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 0.4958 -3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 -0.7112 -3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -4.6805 4.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -6.0817 6.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -6.8205 6.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 -6.2567 4.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
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10 14 1 0 0 0 0
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15 16 1 0 0 0 0
16 17 1 0 0 0 0
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18 19 1 0 0 0 0
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33 35 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 1 0 0 0 0
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81164 1 0 0 0 0
M END
3D MOL for NP0021908 (Ditrisarubicin B)
RDKit 3D
164175 0 0 0 0 0 0 0 0999 V2000
-1.0234 -4.4898 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -3.2585 -3.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5656 -2.0179 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9054 -1.0282 -3.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 -2.1298 -2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 -2.2463 -1.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1005 -0.9981 -1.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -0.9884 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7618 -0.6326 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 -0.7230 0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6322 -2.0580 1.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -2.5523 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0297 -2.3212 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.0246 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3415 -0.0535 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8638 1.2014 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7696 1.6631 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6076 2.8003 -0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2977 3.5108 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6163 3.7999 -1.2079 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9907 5.0221 -2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9782 5.8031 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0573 6.9842 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8047 5.0446 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8112 4.1417 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0327 4.3713 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7333 4.1310 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
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78162 1 0
79163 1 0
81164 1 0
M END
3D SDF for NP0021908 (Ditrisarubicin B)
Mrv1652307042108023D
164175 0 0 0 0 999 V2000
-1.0234 -4.4898 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -3.2585 -3.2558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5656 -2.0179 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9082 -2.1298 -2.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5798 -2.2463 -1.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1005 -0.9981 -1.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -0.9884 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7618 -0.6326 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2310 -0.7230 0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6322 -2.0580 1.0072 N 0 0 2 0 0 0 0 0 0 0 0 0
5.0238 -2.5523 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0297 -2.3212 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.0246 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3415 -0.0535 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8638 1.2014 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7696 1.6631 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6076 2.8003 -0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2977 3.5108 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6163 3.7999 -1.2079 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9907 5.0221 -2.0379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9782 5.8031 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0573 6.9842 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.5963 2.1752 0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.2956 0.0044 -2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8560 0.1940 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1484 -2.0066 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6283 1.0509 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1532 2.0997 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9080 3.4210 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2271 2.9185 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4267 4.6955 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0813 5.6407 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4017 5.8017 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8983 3.1701 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4996 4.0418 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8262 4.5860 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1761 5.0824 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4074 1.6455 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2035 1.3229 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7585 -0.7865 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4324 -0.8542 0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0778 -0.1644 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5267 -1.6384 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3673 -0.3096 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1847 1.1007 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 -0.5061 -3.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 -4.4036 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6721 -2.2448 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 -0.5010 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1398 0.9625 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 0.2371 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 1.5175 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 2.0280 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 4.3894 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 3.4011 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6378 4.7014 0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 2.5346 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 3.6063 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 1.8569 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 0.2075 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9712 0.4231 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9574 -0.6529 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6249 -0.3295 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9316 1.7581 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1413 1.4740 -1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2642 -0.6623 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7698 -0.2347 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0396 2.6810 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5748 2.4261 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6249 3.8986 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1284 3.7383 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8722 1.6478 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6974 0.9274 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1559 3.2868 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6965 1.9151 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7419 0.4527 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4061 1.9334 3.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 -1.2466 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9085 -1.2827 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7439 0.4958 -3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 -0.7112 -3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3799 -4.6805 4.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 -6.0817 6.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -6.8205 6.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 -6.2567 4.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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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
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58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
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62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
52 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
40 74 1 0 0 0 0
74 75 2 0 0 0 0
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76 77 2 0 0 0 0
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78 79 2 0 0 0 0
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80 81 1 0 0 0 0
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44 3 1 0 0 0 0
73 46 1 0 0 0 0
82 76 1 0 0 0 0
35 8 1 0 0 0 0
43 36 1 0 0 0 0
70 54 1 0 0 0 0
32 16 1 0 0 0 0
83 39 1 0 0 0 0
29 18 1 0 0 0 0
67 56 1 0 0 0 0
27 20 1 0 0 0 0
65 58 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
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6 93 1 6 0 0 0
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12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 6 0 0 0
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17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 1 0 0 0
20109 1 6 0 0 0
21110 1 0 0 0 0
21111 1 0 0 0 0
24112 1 1 0 0 0
25113 1 0 0 0 0
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25115 1 0 0 0 0
27116 1 6 0 0 0
29117 1 6 0 0 0
30118 1 1 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
33122 1 1 0 0 0
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34124 1 0 0 0 0
34125 1 0 0 0 0
38126 1 0 0 0 0
42127 1 0 0 0 0
44128 1 1 0 0 0
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48132 1 6 0 0 0
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51136 1 0 0 0 0
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63150 1 0 0 0 0
65151 1 1 0 0 0
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68153 1 1 0 0 0
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69155 1 0 0 0 0
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71157 1 1 0 0 0
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72159 1 0 0 0 0
72160 1 0 0 0 0
77161 1 0 0 0 0
78162 1 0 0 0 0
79163 1 0 0 0 0
81164 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021908
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]4([H])O[C@@]5([H])O[C@]([H])(C(=O)C([H])([H])[C@]5([H])O[C@@]4([H])C3([H])[H])C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]3([H])O[C@@]4([H])O[C@@]([H])(C(=O)C([H])([H])[C@]4([H])O[C@]3([H])C2([H])[H])C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H80N2O22/c1-12-60(70)22-39(79-40-16-30(61(8)9)53(25(4)71-40)80-42-20-35-55(27(6)73-42)83-58-37(77-35)18-33(64)23(2)75-58)45-48(52(69)46-47(51(45)68)50(67)44-29(49(46)66)14-13-15-32(44)63)57(60)82-41-17-31(62(10)11)54(26(5)72-41)81-43-21-36-56(28(7)74-43)84-59-38(78-36)19-34(65)24(3)76-59/h13-15,23-28,30-31,35-43,53-59,63,68-70H,12,16-22H2,1-11H3/t23-,24+,25-,26+,27-,28+,30+,31-,35-,36+,37-,38-,39+,40+,41+,42+,43+,53-,54-,55-,56+,57-,58+,59+,60-/m0/s1
> <INCHI_KEY>
MUVMZSPKUBTGDH-XKMCSLBRSA-N
> <FORMULA>
C60H80N2O22
> <MOLECULAR_WEIGHT>
1181.292
> <EXACT_MASS>
1180.520272224
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
127.65195590386311
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7S,8S,10R)-7-{[(2R,4S,5R,6R)-5-{[(1R,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-5-{[(1S,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
> <ALOGPS_LOGP>
2.47
> <JCHEM_LOGP>
6.83420906073889
> <ALOGPS_LOGS>
-3.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.787761576959149
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.992836754467142
> <JCHEM_PKA_STRONGEST_BASIC>
8.366906196345408
> <JCHEM_POLAR_SURFACE_AREA>
284.9
> <JCHEM_REFRACTIVITY>
289.4854
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7S,8S,10R)-7-{[(2R,4S,5R,6R)-5-{[(1R,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-5-{[(1S,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021908 (Ditrisarubicin B)
RDKit 3D
164175 0 0 0 0 0 0 0 0999 V2000
-1.0234 -4.4898 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -3.2585 -3.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5656 -2.0179 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9054 -1.0282 -3.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 -2.1298 -2.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5798 -2.2463 -1.4775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1005 -0.9981 -1.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 -0.9884 -0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7618 -0.6326 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 -0.7230 0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6322 -2.0580 1.0072 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -2.5523 2.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0297 -2.3212 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -0.0246 -0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3415 -0.0535 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8638 1.2014 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7696 1.6631 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6076 2.8003 -0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2977 3.5108 -1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6163 3.7999 -1.2079 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9907 5.0221 -2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9782 5.8031 -1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0573 6.9842 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8047 5.0446 -0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8112 4.1417 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0327 4.3713 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7333 4.1310 0.2351 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1826 3.1932 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5963 2.1752 0.3737 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8553 1.1680 1.2143 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2696 -0.2344 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5011 1.3530 1.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5105 -0.5384 -1.6758 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2956 0.0044 -2.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1619 -0.1649 -1.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6324 -2.6269 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1152 -3.4504 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4207 -3.8449 0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 -3.8362 1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 -3.4095 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -2.5942 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 -2.1981 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -2.2349 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -1.3954 -1.5114 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3519 -1.0058 -1.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8560 0.1940 -1.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2131 0.9268 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4621 1.7648 -0.8790 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6906 2.8870 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 3.9121 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6057 2.6336 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5765 0.7226 -0.8931 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8222 1.2306 -1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5972 0.9673 0.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7773 0.1374 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9925 0.9979 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1163 0.1875 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1904 1.0192 -0.8595 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4580 0.1498 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5099 1.0104 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3424 0.4868 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5351 2.4835 -0.3224 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.2600 3.1735 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2581 3.0317 -0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3706 2.1004 0.1587 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2078 2.6903 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2725 1.7103 0.8848 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9883 2.2079 1.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6770 1.5368 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9190 2.1946 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1061 -0.2752 -1.9410 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2071 -0.4685 -2.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 0.2311 -2.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -3.8163 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 -3.4576 2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5091 -4.6661 3.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 -5.0158 4.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 -5.7941 5.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -6.2089 5.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -5.8611 4.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5023 -6.3287 5.0162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1972 -5.0717 3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6870 -4.6715 2.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -5.0698 2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6625 -4.5251 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 -4.7591 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4222 -5.3400 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -3.1357 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7554 -3.5065 -4.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1920 -1.4320 -4.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -3.0863 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4049 -1.3468 -3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 -2.9648 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -2.0504 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3992 0.4351 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 -1.2630 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 -0.1604 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -3.6704 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 -2.4438 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -2.0066 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5715 -2.3318 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1308 -3.3745 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5353 -1.6997 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6283 1.0509 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0192 1.9328 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4173 0.8259 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1532 2.0997 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021908 (Ditrisarubicin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -1.023 -4.490 -2.433 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.208 -3.259 -3.256 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.566 -2.018 -2.826 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.905 -1.028 -3.785 0.00 0.00 O+0 HETATM 5 C UNK 0 0.908 -2.130 -2.816 0.00 0.00 C+0 HETATM 6 C UNK 0 1.580 -2.246 -1.478 0.00 0.00 C+0 HETATM 7 O UNK 0 2.100 -0.998 -1.155 0.00 0.00 O+0 HETATM 8 C UNK 0 3.449 -0.988 -0.979 0.00 0.00 C+0 HETATM 9 C UNK 0 3.762 -0.633 0.463 0.00 0.00 C+0 HETATM 10 C UNK 0 5.231 -0.723 0.752 0.00 0.00 C+0 HETATM 11 N UNK 0 5.632 -2.058 1.007 0.00 0.00 N+0 HETATM 12 C UNK 0 5.024 -2.552 2.216 0.00 0.00 C+0 HETATM 13 C UNK 0 7.030 -2.321 1.070 0.00 0.00 C+0 HETATM 14 C UNK 0 5.983 -0.025 -0.357 0.00 0.00 C+0 HETATM 15 O UNK 0 7.341 -0.054 -0.193 0.00 0.00 O+0 HETATM 16 C UNK 0 7.864 1.201 0.003 0.00 0.00 C+0 HETATM 17 C UNK 0 8.770 1.663 -1.149 0.00 0.00 C+0 HETATM 18 C UNK 0 9.608 2.800 -0.581 0.00 0.00 C+0 HETATM 19 O UNK 0 10.298 3.511 -1.525 0.00 0.00 O+0 HETATM 20 C UNK 0 11.616 3.800 -1.208 0.00 0.00 C+0 HETATM 21 C UNK 0 11.991 5.022 -2.038 0.00 0.00 C+0 HETATM 22 C UNK 0 12.978 5.803 -1.245 0.00 0.00 C+0 HETATM 23 O UNK 0 13.057 6.984 -1.433 0.00 0.00 O+0 HETATM 24 C UNK 0 13.805 5.045 -0.262 0.00 0.00 C+0 HETATM 25 C UNK 0 14.811 4.142 -0.958 0.00 0.00 C+0 HETATM 26 O UNK 0 13.033 4.371 0.657 0.00 0.00 O+0 HETATM 27 C UNK 0 11.733 4.131 0.235 0.00 0.00 C+0 HETATM 28 O UNK 0 11.183 3.193 1.084 0.00 0.00 O+0 HETATM 29 C UNK 0 10.596 2.175 0.374 0.00 0.00 C+0 HETATM 30 C UNK 0 9.855 1.168 1.214 0.00 0.00 C+0 HETATM 31 C UNK 0 10.270 -0.234 0.828 0.00 0.00 C+0 HETATM 32 O UNK 0 8.501 1.353 1.231 0.00 0.00 O+0 HETATM 33 C UNK 0 5.511 -0.538 -1.676 0.00 0.00 C+0 HETATM 34 C UNK 0 6.296 0.004 -2.835 0.00 0.00 C+0 HETATM 35 O UNK 0 4.162 -0.165 -1.849 0.00 0.00 O+0 HETATM 36 C UNK 0 0.632 -2.627 -0.401 0.00 0.00 C+0 HETATM 37 C UNK 0 1.115 -3.450 0.631 0.00 0.00 C+0 HETATM 38 O UNK 0 2.421 -3.845 0.597 0.00 0.00 O+0 HETATM 39 C UNK 0 0.255 -3.836 1.644 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.084 -3.410 1.636 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.559 -2.594 0.609 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.860 -2.198 0.617 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.670 -2.235 -0.374 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.106 -1.395 -1.511 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.352 -1.006 -1.618 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.856 0.194 -1.848 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.213 0.927 -0.538 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.462 1.765 -0.879 0.00 0.00 C+0 HETATM 49 N UNK 0 -4.691 2.887 -0.082 0.00 0.00 N+0 HETATM 50 C UNK 0 -3.662 3.912 -0.350 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.606 2.634 1.351 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.577 0.723 -0.893 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.822 1.231 -1.099 0.00 0.00 O+0 HETATM 54 C UNK 0 -7.597 0.967 0.058 0.00 0.00 C+0 HETATM 55 C UNK 0 -8.777 0.137 -0.357 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.992 0.998 -0.430 0.00 0.00 C+0 HETATM 57 O UNK 0 -11.116 0.188 -0.656 0.00 0.00 O+0 HETATM 58 C UNK 0 -12.190 1.019 -0.860 0.00 0.00 C+0 HETATM 59 C UNK 0 -13.458 0.150 -0.770 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.510 1.010 -0.119 0.00 0.00 C+0 HETATM 61 O UNK 0 -15.342 0.487 0.578 0.00 0.00 O+0 HETATM 62 C UNK 0 -14.535 2.483 -0.322 0.00 0.00 C+0 HETATM 63 C UNK 0 -15.260 3.174 0.808 0.00 0.00 C+0 HETATM 64 O UNK 0 -13.258 3.032 -0.382 0.00 0.00 O+0 HETATM 65 C UNK 0 -12.371 2.100 0.159 0.00 0.00 C+0 HETATM 66 O UNK 0 -11.208 2.690 0.604 0.00 0.00 O+0 HETATM 67 C UNK 0 -10.273 1.710 0.885 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.988 2.208 1.458 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.677 1.537 2.799 0.00 0.00 C+0 HETATM 70 O UNK 0 -7.919 2.195 0.592 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.106 -0.275 -1.941 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.207 -0.469 -2.941 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.993 0.231 -2.650 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.964 -3.816 2.722 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.153 -3.458 2.742 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.509 -4.666 3.847 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.359 -5.016 4.866 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.938 -5.794 5.932 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.636 -6.209 5.938 0.00 0.00 C+0 HETATM 80 C UNK 0 0.247 -5.861 4.903 0.00 0.00 C+0 HETATM 81 O UNK 0 1.502 -6.329 5.016 0.00 0.00 O+0 HETATM 82 C UNK 0 -0.197 -5.072 3.833 0.00 0.00 C+0 HETATM 83 C UNK 0 0.687 -4.672 2.754 0.00 0.00 C+0 HETATM 84 O UNK 0 1.857 -5.070 2.799 0.00 0.00 O+0 HETATM 85 H UNK 0 -1.663 -4.525 -1.528 0.00 0.00 H+0 HETATM 86 H UNK 0 0.028 -4.759 -2.265 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.422 -5.340 -3.071 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.303 -3.136 -3.530 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.755 -3.506 -4.262 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.192 -1.432 -4.640 0.00 0.00 H+0 HETATM 91 H UNK 0 1.195 -3.086 -3.360 0.00 0.00 H+0 HETATM 92 H UNK 0 1.405 -1.347 -3.460 0.00 0.00 H+0 HETATM 93 H UNK 0 2.418 -2.965 -1.481 0.00 0.00 H+0 HETATM 94 H UNK 0 3.808 -2.050 -1.123 0.00 0.00 H+0 HETATM 95 H UNK 0 3.399 0.435 0.587 0.00 0.00 H+0 HETATM 96 H UNK 0 3.112 -1.263 1.077 0.00 0.00 H+0 HETATM 97 H UNK 0 5.369 -0.160 1.724 0.00 0.00 H+0 HETATM 98 H UNK 0 4.886 -3.670 2.175 0.00 0.00 H+0 HETATM 99 H UNK 0 5.781 -2.444 3.064 0.00 0.00 H+0 HETATM 100 H UNK 0 4.148 -2.007 2.572 0.00 0.00 H+0 HETATM 101 H UNK 0 7.572 -2.332 0.120 0.00 0.00 H+0 HETATM 102 H UNK 0 7.131 -3.374 1.476 0.00 0.00 H+0 HETATM 103 H UNK 0 7.535 -1.700 1.859 0.00 0.00 H+0 HETATM 104 H UNK 0 5.628 1.051 -0.299 0.00 0.00 H+0 HETATM 105 H UNK 0 7.019 1.933 -0.014 0.00 0.00 H+0 HETATM 106 H UNK 0 9.417 0.826 -1.506 0.00 0.00 H+0 HETATM 107 H UNK 0 8.153 2.100 -1.959 0.00 0.00 H+0 HETATM 108 H UNK 0 8.908 3.421 0.021 0.00 0.00 H+0 HETATM 109 H UNK 0 12.227 2.918 -1.517 0.00 0.00 H+0 HETATM 110 H UNK 0 12.427 4.696 -3.008 0.00 0.00 H+0 HETATM 111 H UNK 0 11.081 5.641 -2.143 0.00 0.00 H+0 HETATM 112 H UNK 0 14.402 5.802 0.303 0.00 0.00 H+0 HETATM 113 H UNK 0 14.898 3.170 -0.438 0.00 0.00 H+0 HETATM 114 H UNK 0 14.500 4.042 -2.020 0.00 0.00 H+0 HETATM 115 H UNK 0 15.826 4.586 -0.996 0.00 0.00 H+0 HETATM 116 H UNK 0 11.176 5.082 0.427 0.00 0.00 H+0 HETATM 117 H UNK 0 11.407 1.646 -0.173 0.00 0.00 H+0 HETATM 118 H UNK 0 10.204 1.323 2.274 0.00 0.00 H+0 HETATM 119 H UNK 0 10.758 -0.787 1.678 0.00 0.00 H+0 HETATM 120 H UNK 0 9.432 -0.854 0.488 0.00 0.00 H+0 HETATM 121 H UNK 0 11.078 -0.164 0.044 0.00 0.00 H+0 HETATM 122 H UNK 0 5.527 -1.638 -1.766 0.00 0.00 H+0 HETATM 123 H UNK 0 7.367 -0.310 -2.780 0.00 0.00 H+0 HETATM 124 H UNK 0 6.185 1.101 -2.962 0.00 0.00 H+0 HETATM 125 H UNK 0 5.904 -0.506 -3.754 0.00 0.00 H+0 HETATM 126 H UNK 0 2.913 -4.404 1.190 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.672 -2.245 1.067 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.451 -0.501 -1.487 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.140 0.963 -2.264 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.557 0.237 0.241 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.390 1.518 -0.144 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.316 2.028 -1.968 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.918 4.389 -1.352 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.720 3.401 -0.527 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.638 4.701 0.397 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.556 2.535 1.667 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.943 3.606 1.823 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.288 1.857 1.666 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.476 0.208 0.101 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.971 0.423 0.823 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.957 -0.653 0.395 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.625 -0.330 -1.343 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.932 1.758 -1.251 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.141 1.474 -1.870 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.264 -0.662 -0.051 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.770 -0.235 -1.751 0.00 0.00 H+0 HETATM 147 H UNK 0 -15.040 2.681 -1.298 0.00 0.00 H+0 HETATM 148 H UNK 0 -15.575 2.426 1.559 0.00 0.00 H+0 HETATM 149 H UNK 0 -14.625 3.899 1.333 0.00 0.00 H+0 HETATM 150 H UNK 0 -16.128 3.738 0.396 0.00 0.00 H+0 HETATM 151 H UNK 0 -12.872 1.648 1.059 0.00 0.00 H+0 HETATM 152 H UNK 0 -10.697 0.927 1.584 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.156 3.287 1.729 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.697 1.915 3.128 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.742 0.453 2.768 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.406 1.933 3.550 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.812 -1.247 -1.531 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.909 -1.283 -2.648 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.744 0.496 -3.109 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.730 -0.711 -3.938 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.380 -4.681 4.839 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.591 -6.082 6.745 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.275 -6.821 6.766 0.00 0.00 H+0 HETATM 164 H UNK 0 2.273 -6.257 4.481 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 5 44 CONECT 4 3 90 CONECT 5 3 6 91 92 CONECT 6 5 7 36 93 CONECT 7 6 8 CONECT 8 7 9 35 94 CONECT 9 8 10 95 96 CONECT 10 9 11 14 97 CONECT 11 10 12 13 CONECT 12 11 98 99 100 CONECT 13 11 101 102 103 CONECT 14 10 15 33 104 CONECT 15 14 16 CONECT 16 15 17 32 105 CONECT 17 16 18 106 107 CONECT 18 17 19 29 108 CONECT 19 18 20 CONECT 20 19 21 27 109 CONECT 21 20 22 110 111 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 26 112 CONECT 25 24 113 114 115 CONECT 26 24 27 CONECT 27 26 28 20 116 CONECT 28 27 29 CONECT 29 28 30 18 117 CONECT 30 29 31 32 118 CONECT 31 30 119 120 121 CONECT 32 30 16 CONECT 33 14 34 35 122 CONECT 34 33 123 124 125 CONECT 35 33 8 CONECT 36 6 37 43 CONECT 37 36 38 39 CONECT 38 37 126 CONECT 39 37 40 83 CONECT 40 39 41 74 CONECT 41 40 42 43 CONECT 42 41 127 CONECT 43 41 44 36 CONECT 44 43 45 3 128 CONECT 45 44 46 CONECT 46 45 47 73 129 CONECT 47 46 48 130 131 CONECT 48 47 49 52 132 CONECT 49 48 50 51 CONECT 50 49 133 134 135 CONECT 51 49 136 137 138 CONECT 52 48 53 71 139 CONECT 53 52 54 CONECT 54 53 55 70 140 CONECT 55 54 56 141 142 CONECT 56 55 57 67 143 CONECT 57 56 58 CONECT 58 57 59 65 144 CONECT 59 58 60 145 146 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 64 147 CONECT 63 62 148 149 150 CONECT 64 62 65 CONECT 65 64 66 58 151 CONECT 66 65 67 CONECT 67 66 68 56 152 CONECT 68 67 69 70 153 CONECT 69 68 154 155 156 CONECT 70 68 54 CONECT 71 52 72 73 157 CONECT 72 71 158 159 160 CONECT 73 71 46 CONECT 74 40 75 76 CONECT 75 74 CONECT 76 74 77 82 CONECT 77 76 78 161 CONECT 78 77 79 162 CONECT 79 78 80 163 CONECT 80 79 81 82 CONECT 81 80 164 CONECT 82 80 83 76 CONECT 83 82 84 39 CONECT 84 83 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 8 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 12 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 20 CONECT 110 21 CONECT 111 21 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 25 CONECT 116 27 CONECT 117 29 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 31 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 34 CONECT 126 38 CONECT 127 42 CONECT 128 44 CONECT 129 46 CONECT 130 47 CONECT 131 47 CONECT 132 48 CONECT 133 50 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 51 CONECT 138 51 CONECT 139 52 CONECT 140 54 CONECT 141 55 CONECT 142 55 CONECT 143 56 CONECT 144 58 CONECT 145 59 CONECT 146 59 CONECT 147 62 CONECT 148 63 CONECT 149 63 CONECT 150 63 CONECT 151 65 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 69 CONECT 156 69 CONECT 157 71 CONECT 158 72 CONECT 159 72 CONECT 160 72 CONECT 161 77 CONECT 162 78 CONECT 163 79 CONECT 164 81 MASTER 0 0 0 0 0 0 0 0 164 0 350 0 END SMILES for NP0021908 (Ditrisarubicin B)[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]4([H])O[C@@]5([H])O[C@]([H])(C(=O)C([H])([H])[C@]5([H])O[C@@]4([H])C3([H])[H])C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]3([H])O[C@@]4([H])O[C@@]([H])(C(=O)C([H])([H])[C@]4([H])O[C@]3([H])C2([H])[H])C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H] INCHI for NP0021908 (Ditrisarubicin B)InChI=1S/C60H80N2O22/c1-12-60(70)22-39(79-40-16-30(61(8)9)53(25(4)71-40)80-42-20-35-55(27(6)73-42)83-58-37(77-35)18-33(64)23(2)75-58)45-48(52(69)46-47(51(45)68)50(67)44-29(49(46)66)14-13-15-32(44)63)57(60)82-41-17-31(62(10)11)54(26(5)72-41)81-43-21-36-56(28(7)74-43)84-59-38(78-36)19-34(65)24(3)76-59/h13-15,23-28,30-31,35-43,53-59,63,68-70H,12,16-22H2,1-11H3/t23-,24+,25-,26+,27-,28+,30+,31-,35-,36+,37-,38-,39+,40+,41+,42+,43+,53-,54-,55-,56+,57-,58+,59+,60-/m0/s1 3D Structure for NP0021908 (Ditrisarubicin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H80N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1181.2920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1180.52027 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (7S,8S,10R)-7-{[(2R,4S,5R,6R)-5-{[(1R,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-5-{[(1S,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (7S,8S,10R)-7-{[(2R,4S,5R,6R)-5-{[(1R,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-10-{[(2S,4R,5R,6S)-5-{[(1S,3S,5S,8S,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([C@@H](O[C@@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@H](C)O3)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2[C@@H]1O[C@@H]1C[C@@H]([C@@H](O[C@@H]2C[C@H]4O[C@H]5CC(=O)[C@@H](C)O[C@@H]5O[C@@H]4[C@@H](C)O2)[C@@H](C)O1)N(C)C)C(=O)C1=C(C(O)=CC=C1)C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H80N2O22/c1-12-60(70)22-39(79-40-16-30(61(8)9)53(25(4)71-40)80-42-20-35-55(27(6)73-42)83-58-37(77-35)18-33(64)23(2)75-58)45-48(52(69)46-47(51(45)68)50(67)44-29(49(46)66)14-13-15-32(44)63)57(60)82-41-17-31(62(10)11)54(26(5)72-41)81-43-21-36-56(28(7)74-43)84-59-38(78-36)19-34(65)24(3)76-59/h13-15,23-28,30-31,35-43,53-59,63,68-70H,12,16-22H2,1-11H3/t23-,24+,25-,26+,27-,28+,30+,31-,35-,36+,37-,38-,39+,40+,41+,42+,43+,53-,54-,55-,56+,57-,58+,59+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MUVMZSPKUBTGDH-XKMCSLBRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Anthracyclines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthracyclines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA020943 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443049 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589049 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
