Showing NP-Card for Demethylchromomycin A2 (NP0021098)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:23:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021098 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Demethylchromomycin A2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Demethylchromomycin A2 is found in Streptomyces and Streptomyces aburaviensis PA-39856. Based on a literature review very few articles have been published on Demethylchromomycin A2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021098 (Demethylchromomycin A2)
Mrv1652307042107573D
168175 0 0 0 0 999 V2000
-4.0772 -2.4763 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -2.3078 3.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -2.7928 2.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3343 -4.0183 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -4.1381 4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -5.1045 2.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2190 -6.0217 3.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -5.9823 1.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6610 -6.5425 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -5.1931 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -1.6654 1.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8700 -0.4753 1.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4608 -0.6821 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 0.0141 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 -0.0638 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 0.6627 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 0.5886 -2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2754 1.2643 -2.9272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0382 2.0123 -2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5118 1.6586 -2.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2499 2.2655 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1659 1.3609 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4119 0.8529 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6948 1.0588 1.9493 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7446 0.1582 2.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5349 -0.0717 3.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8092 -1.1880 1.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6670 -1.9011 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7247 -0.9390 0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0800 -2.1567 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4155 -0.4907 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7763 3.6294 -0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7022 4.5534 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4984 5.3916 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4472 6.3381 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4276 5.3617 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4082 4.0149 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3039 5.5185 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 3.4054 -2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 -0.2126 -3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -0.3170 -4.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -0.9516 -3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -1.7241 -4.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -0.8722 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -1.5893 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 -2.3707 -2.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -1.4936 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -2.2287 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -3.0919 -1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 -1.9684 0.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8347 -0.8679 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -1.1578 0.9603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8002 -0.1770 1.8650 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3089 -0.3759 1.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9430 0.4832 0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 1.5302 1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1296 1.3039 1.3218 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6673 1.8062 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6820 0.9581 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8911 1.6064 -0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7998 1.2432 0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4374 -0.0921 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2994 -0.4552 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4947 -1.0704 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3404 0.1480 -0.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3491 1.0585 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6710 0.7421 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 -0.3949 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6439 1.7592 0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2430 2.1880 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4867 2.9572 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6196 0.8484 -2.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5786 -0.1584 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3541 1.2556 -1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 1.7991 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1778 0.5136 -1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 2.6490 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1470 2.2155 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 2.7042 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 -1.8168 1.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9272 -2.0389 1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -2.2465 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9559 -2.4423 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -1.3149 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 -3.5777 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -1.9706 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -2.1443 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -3.0802 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -4.9313 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.5671 3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -6.7904 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 -5.7744 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -6.7163 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 -7.4890 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 -5.6422 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -1.3676 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 0.4584 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -0.3335 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 0.6626 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 1.2762 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6784 1.8016 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9959 2.0122 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6440 0.5579 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3480 2.3294 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1651 1.3329 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7572 0.9073 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9998 2.1075 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7641 0.6007 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5697 -0.2662 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7497 -1.7051 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9018 -1.2686 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4185 -0.0715 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2365 -2.6166 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8840 -1.8456 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6097 -2.8573 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8841 3.8187 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2804 6.4081 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2719 7.3390 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4847 5.9892 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6419 3.7930 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 5.9161 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3916 5.7067 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1431 5.9906 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2490 0.7122 -5.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -0.9854 -5.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3144 -0.5941 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -2.3146 -4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 -2.9764 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -2.8169 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -2.1789 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -0.3591 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 0.8582 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -0.0977 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.6255 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6720 1.9005 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3569 0.2600 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 2.8356 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 2.7215 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5821 2.0232 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2185 1.2609 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8996 -1.3579 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9058 0.4141 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -0.6960 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7194 -1.8513 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7789 -0.8399 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6899 1.3894 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2051 2.5615 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9436 2.9670 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2420 1.2681 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3452 2.5602 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4981 3.4187 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2859 3.6907 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2078 1.7087 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3848 -1.1746 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7842 0.1312 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5544 -0.1661 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 2.2495 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9929 -0.0101 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 3.7060 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 2.6102 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 1.1129 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 2.6834 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -2.4818 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 -2.3463 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -3.1988 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -1.7400 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 -3.4546 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -2.2607 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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12 13 1 0 0 0 0
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15 16 2 0 0 0 0
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40 41 1 0 0 0 0
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42 43 1 0 0 0 0
42 44 2 0 0 0 0
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31 23 1 0 0 0 0
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1 86 1 0 0 0 0
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10 95 1 0 0 0 0
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16100 1 0 0 0 0
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21104 1 6 0 0 0
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25108 1 1 0 0 0
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27110 1 6 0 0 0
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29112 1 6 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
30115 1 0 0 0 0
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35117 1 0 0 0 0
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35119 1 0 0 0 0
37120 1 1 0 0 0
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82165 1 1 0 0 0
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83167 1 0 0 0 0
83168 1 0 0 0 0
M END
3D MOL for NP0021098 (Demethylchromomycin A2)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
-4.0772 -2.4763 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -2.3078 3.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -2.7928 2.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3343 -4.0183 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -4.1381 4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -5.1045 2.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2190 -6.0217 3.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -5.9823 1.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6610 -6.5425 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -5.1931 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -1.6654 1.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8700 -0.4753 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 -0.6821 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 0.0141 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 -0.0638 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 0.6627 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 0.5886 -2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2754 1.2643 -2.9272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0382 2.0123 -2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5118 1.6586 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2499 2.2655 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1659 1.3609 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4119 0.8529 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6948 1.0588 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7446 0.1582 2.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5349 -0.0717 3.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8092 -1.1880 1.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6670 -1.9011 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7247 -0.9390 0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0800 -2.1567 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4155 -0.4907 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7763 3.6294 -0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7022 4.5534 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4984 5.3916 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4472 6.3381 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4276 5.3617 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4082 4.0149 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3039 5.5185 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 3.4054 -2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 -0.2126 -3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -0.3170 -4.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -0.9516 -3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -1.7241 -4.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -0.8722 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -1.5893 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 -2.3707 -2.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -1.4936 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -2.2287 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -3.0919 -1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 -1.9684 0.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8347 -0.8679 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -1.1578 0.9603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8002 -0.1770 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 -0.3759 1.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9430 0.4832 0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 1.5302 1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1296 1.3039 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6673 1.8062 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6820 0.9581 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8911 1.6064 -0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7998 1.2432 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4374 -0.0921 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2994 -0.4552 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4947 -1.0704 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3404 0.1480 -0.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3491 1.0585 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6710 0.7421 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 -0.3949 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6439 1.7592 0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2430 2.1880 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4867 2.9572 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6196 0.8484 -2.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5786 -0.1584 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3541 1.2556 -1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 1.7991 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1778 0.5136 -1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 2.6490 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1470 2.2155 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 2.7042 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 -1.8168 1.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9272 -2.0389 1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -2.2465 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9559 -2.4423 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -1.3149 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 -3.5777 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -1.9706 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -2.1443 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -3.0802 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -4.9313 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.5671 3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -6.7904 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 -5.7744 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -6.7163 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 -7.4890 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 -5.6422 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -1.3676 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 0.4584 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -0.3335 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 0.6626 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 1.2762 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6784 1.8016 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9959 2.0122 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6440 0.5579 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3480 2.3294 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1651 1.3329 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7572 0.9073 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9998 2.1075 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7641 0.6007 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5697 -0.2662 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7497 -1.7051 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9018 -1.2686 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4185 -0.0715 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2365 -2.6166 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8840 -1.8456 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6097 -2.8573 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8841 3.8187 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2804 6.4081 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2719 7.3390 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4847 5.9892 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6419 3.7930 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 5.9161 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3916 5.7067 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1431 5.9906 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2490 0.7122 -5.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -0.9854 -5.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3144 -0.5941 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -2.3146 -4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 -2.9764 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -2.8169 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -2.1789 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -0.3591 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 0.8582 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -0.0977 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.6255 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6720 1.9005 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3569 0.2600 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 2.8356 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 2.7215 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5821 2.0232 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2185 1.2609 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8996 -1.3579 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9058 0.4141 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -0.6960 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7194 -1.8513 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7789 -0.8399 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6899 1.3894 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2051 2.5615 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9436 2.9670 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2420 1.2681 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3452 2.5602 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4981 3.4187 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2859 3.6907 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2078 1.7087 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3848 -1.1746 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7842 0.1312 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5544 -0.1661 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 2.2495 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9929 -0.0101 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 3.7060 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 2.6102 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 1.1129 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 2.6834 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -2.4818 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 -2.3463 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -3.1988 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -1.7400 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 -3.4546 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -2.2607 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
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
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 6
62 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
69 71 1 0
65 72 1 0
72 73 1 0
72 74 1 0
58 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
77 79 1 0
54 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
82 84 1 0
50 11 1 0
84 52 1 0
47 13 1 0
79 56 1 0
44 15 1 0
74 60 1 0
39 19 1 0
31 23 1 0
1 85 1 0
1 86 1 0
1 87 1 0
3 88 1 6
6 89 1 6
7 90 1 0
8 91 1 6
9 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
11 96 1 1
12 97 1 0
12 98 1 0
14 99 1 0
16100 1 0
19101 1 1
20102 1 0
20103 1 0
21104 1 6
23105 1 6
24106 1 0
24107 1 0
25108 1 1
26109 1 0
27110 1 6
28111 1 0
29112 1 6
30113 1 0
30114 1 0
30115 1 0
32116 1 1
35117 1 0
35118 1 0
35119 1 0
37120 1 1
38121 1 0
38122 1 0
38123 1 0
41124 1 0
41125 1 0
41126 1 0
43127 1 0
46128 1 0
50129 1 1
52130 1 1
53131 1 0
53132 1 0
54133 1 1
56134 1 1
57135 1 0
57136 1 0
58137 1 1
60138 1 6
61139 1 0
61140 1 0
63141 1 0
63142 1 0
63143 1 0
64144 1 0
65145 1 6
69146 1 1
70147 1 0
70148 1 0
70149 1 0
71150 1 0
71151 1 0
71152 1 0
72153 1 6
73154 1 0
73155 1 0
73156 1 0
75157 1 6
76158 1 0
77159 1 6
78160 1 0
78161 1 0
78162 1 0
80163 1 1
81164 1 0
82165 1 1
83166 1 0
83167 1 0
83168 1 0
M END
3D SDF for NP0021098 (Demethylchromomycin A2)
Mrv1652307042107573D
168175 0 0 0 0 999 V2000
-4.0772 -2.4763 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -2.3078 3.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -2.7928 2.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3343 -4.0183 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -4.1381 4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -5.1045 2.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2190 -6.0217 3.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -5.9823 1.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6610 -6.5425 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -5.1931 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -1.6654 1.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8700 -0.4753 1.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4608 -0.6821 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 0.0141 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 -0.0638 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 0.6627 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 0.5886 -2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2754 1.2643 -2.9272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0382 2.0123 -2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5118 1.6586 -2.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2499 2.2655 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1659 1.3609 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4119 0.8529 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6948 1.0588 1.9493 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7446 0.1582 2.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5349 -0.0717 3.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8092 -1.1880 1.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6670 -1.9011 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7247 -0.9390 0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0800 -2.1567 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4155 -0.4907 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7763 3.6294 -0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7022 4.5534 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4984 5.3916 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4472 6.3381 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4276 5.3617 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4082 4.0149 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3039 5.5185 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 3.4054 -2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 -0.2126 -3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -0.3170 -4.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -0.9516 -3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -1.7241 -4.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -0.8722 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -1.5893 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 -2.3707 -2.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -1.4936 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -2.2287 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -3.0919 -1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 -1.9684 0.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8347 -0.8679 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -1.1578 0.9603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8002 -0.1770 1.8650 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3089 -0.3759 1.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9430 0.4832 0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 1.5302 1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1296 1.3039 1.3218 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6673 1.8062 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6820 0.9581 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8911 1.6064 -0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7998 1.2432 0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4374 -0.0921 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2994 -0.4552 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4947 -1.0704 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3404 0.1480 -0.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3491 1.0585 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6710 0.7421 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 -0.3949 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6439 1.7592 0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2430 2.1880 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4867 2.9572 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6196 0.8484 -2.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5786 -0.1584 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3541 1.2556 -1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 1.7991 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1778 0.5136 -1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 2.6490 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1470 2.2155 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 2.7042 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 -1.8168 1.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9272 -2.0389 1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -2.2465 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9559 -2.4423 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -1.3149 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 -3.5777 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -1.9706 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -2.1443 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -3.0802 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -4.9313 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.5671 3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -6.7904 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 -5.7744 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -6.7163 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 -7.4890 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 -5.6422 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -1.3676 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 0.4584 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -0.3335 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 0.6626 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 1.2762 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6784 1.8016 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9959 2.0122 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6440 0.5579 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3480 2.3294 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1651 1.3329 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7572 0.9073 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9998 2.1075 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7641 0.6007 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5697 -0.2662 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7497 -1.7051 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9018 -1.2686 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4185 -0.0715 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2365 -2.6166 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8840 -1.8456 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6097 -2.8573 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8841 3.8187 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2804 6.4081 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2719 7.3390 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4847 5.9892 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6419 3.7930 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 5.9161 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3916 5.7067 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1431 5.9906 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2490 0.7122 -5.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -0.9854 -5.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3144 -0.5941 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -2.3146 -4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 -2.9764 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -2.8169 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -2.1789 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -0.3591 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 0.8582 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -0.0977 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.6255 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6720 1.9005 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3569 0.2600 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 2.8356 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 2.7215 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5821 2.0232 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2185 1.2609 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8996 -1.3579 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9058 0.4141 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -0.6960 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7194 -1.8513 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7789 -0.8399 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6899 1.3894 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2051 2.5615 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9436 2.9670 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2420 1.2681 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3452 2.5602 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4981 3.4187 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2859 3.6907 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2078 1.7087 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3848 -1.1746 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7842 0.1312 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5544 -0.1661 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 2.2495 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9929 -0.0101 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 3.7060 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 2.6102 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 1.1129 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 2.6834 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -2.4818 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 -2.3463 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -3.1988 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -1.7400 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 -3.4546 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -2.2607 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
21 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
17 40 2 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 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
62 64 1 6 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
65 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
58 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
54 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
50 11 1 0 0 0 0
84 52 1 0 0 0 0
47 13 1 0 0 0 0
79 56 1 0 0 0 0
44 15 1 0 0 0 0
74 60 1 0 0 0 0
39 19 1 0 0 0 0
31 23 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
3 88 1 6 0 0 0
6 89 1 6 0 0 0
7 90 1 0 0 0 0
8 91 1 6 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 1 0 0 0
12 97 1 0 0 0 0
12 98 1 0 0 0 0
14 99 1 0 0 0 0
16100 1 0 0 0 0
19101 1 1 0 0 0
20102 1 0 0 0 0
20103 1 0 0 0 0
21104 1 6 0 0 0
23105 1 6 0 0 0
24106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 1 0 0 0
26109 1 0 0 0 0
27110 1 6 0 0 0
28111 1 0 0 0 0
29112 1 6 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
30115 1 0 0 0 0
32116 1 1 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
37120 1 1 0 0 0
38121 1 0 0 0 0
38122 1 0 0 0 0
38123 1 0 0 0 0
41124 1 0 0 0 0
41125 1 0 0 0 0
41126 1 0 0 0 0
43127 1 0 0 0 0
46128 1 0 0 0 0
50129 1 1 0 0 0
52130 1 1 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
54133 1 1 0 0 0
56134 1 1 0 0 0
57135 1 0 0 0 0
57136 1 0 0 0 0
58137 1 1 0 0 0
60138 1 6 0 0 0
61139 1 0 0 0 0
61140 1 0 0 0 0
63141 1 0 0 0 0
63142 1 0 0 0 0
63143 1 0 0 0 0
64144 1 0 0 0 0
65145 1 6 0 0 0
69146 1 1 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
70149 1 0 0 0 0
71150 1 0 0 0 0
71151 1 0 0 0 0
71152 1 0 0 0 0
72153 1 6 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
73156 1 0 0 0 0
75157 1 6 0 0 0
76158 1 0 0 0 0
77159 1 6 0 0 0
78160 1 0 0 0 0
78161 1 0 0 0 0
78162 1 0 0 0 0
80163 1 1 0 0 0
81164 1 0 0 0 0
82165 1 1 0 0 0
83166 1 0 0 0 0
83167 1 0 0 0 0
83168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021098
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H84O26/c1-21(2)57(70)84-56-28(9)77-42(20-58(56,11)71)81-36-17-39(74-25(6)49(36)66)80-35-18-41(75-26(7)48(35)65)83-55-32(54(72-12)52(69)46(63)23(4)59)14-30-13-31-15-34(22(3)45(62)43(31)50(67)44(30)51(55)68)79-40-19-37(53(27(8)76-40)78-29(10)60)82-38-16-33(61)47(64)24(5)73-38/h13,15,21,23-28,32-33,35-42,46-49,53-56,59,61-67,71H,14,16-20H2,1-12H3/t23-,24+,25-,26+,27+,28-,32+,33+,35+,36-,37-,38-,39+,40-,41-,42+,46+,47-,48-,49+,53-,54+,55+,56-,58-/m1/s1
> <INCHI_KEY>
AKTAFHXHDVVUJW-KKKIFPBDSA-N
> <FORMULA>
C58H84O26
> <MOLECULAR_WEIGHT>
1197.284
> <EXACT_MASS>
1196.525082825
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
125.26044978488159
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R,4S,6R)-6-{[(2S,3S)-6-{[(2R,4R,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
4.19866382866667
> <ALOGPS_LOGS>
-3.57
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.232320224073096
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840104284682722
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525594080810514
> <JCHEM_POLAR_SURFACE_AREA>
370.34000000000003
> <JCHEM_REFRACTIVITY>
284.5135000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.20e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R,4S,6R)-6-{[(2S,3S)-6-{[(2R,4R,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021098 (Demethylchromomycin A2)
RDKit 3D
168175 0 0 0 0 0 0 0 0999 V2000
-4.0772 -2.4763 2.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -2.3078 3.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 -2.7928 2.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3343 -4.0183 2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -4.1381 4.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 -5.1045 2.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2190 -6.0217 3.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -5.9823 1.3764 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6610 -6.5425 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -5.1931 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 -1.6654 1.9980 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8700 -0.4753 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 -0.6821 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6188 0.0141 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2677 -0.0638 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 0.6627 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1037 0.5886 -2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2754 1.2643 -2.9272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0382 2.0123 -2.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5118 1.6586 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2499 2.2655 -0.9187 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1659 1.3609 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4119 0.8529 0.5008 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6948 1.0588 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7446 0.1582 2.5184 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5349 -0.0717 3.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8092 -1.1880 1.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6670 -1.9011 2.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7247 -0.9390 0.3394 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.0800 -2.1567 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4155 -0.4907 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7763 3.6294 -0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7022 4.5534 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4984 5.3916 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4472 6.3381 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4276 5.3617 0.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4082 4.0149 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3039 5.5185 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8935 3.4054 -2.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5720 -0.2126 -3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2561 -0.3170 -4.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 -0.9516 -3.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 -1.7241 -4.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7263 -0.8722 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 -1.5893 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 -2.3707 -2.8866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -1.4936 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -2.2287 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -3.0919 -1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 -1.9684 0.9220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8347 -0.8679 0.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -1.1578 0.9603 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8002 -0.1770 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 -0.3759 1.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9430 0.4832 0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 1.5302 1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1296 1.3039 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6673 1.8062 0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6820 0.9581 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8911 1.6064 -0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7998 1.2432 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4374 -0.0921 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2994 -0.4552 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4947 -1.0704 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3404 0.1480 -0.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3491 1.0585 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6710 0.7421 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 -0.3949 -0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6439 1.7592 0.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2430 2.1880 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4867 2.9572 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6196 0.8484 -2.0607 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5786 -0.1584 -3.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3541 1.2556 -1.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5371 1.7991 -0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1778 0.5136 -1.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 2.6490 -0.5056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1470 2.2155 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 2.7042 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5581 -1.8168 1.5332 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9272 -2.0389 1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 -2.2465 0.2039 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9559 -2.4423 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -1.3149 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2730 -3.5777 2.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3447 -1.9706 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8327 -2.1443 3.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5456 -3.0802 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3037 -4.9313 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -5.5671 3.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 -6.7904 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 -5.7744 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3366 -6.7163 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 -7.4890 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 -5.6422 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -1.3676 2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2777 0.4584 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -0.3335 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 0.6626 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8109 1.2762 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6784 1.8016 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9959 2.0122 -3.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6440 0.5579 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3480 2.3294 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1651 1.3329 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7572 0.9073 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9998 2.1075 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7641 0.6007 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5697 -0.2662 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7497 -1.7051 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9018 -1.2686 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4185 -0.0715 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2365 -2.6166 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8840 -1.8456 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6097 -2.8573 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8841 3.8187 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2804 6.4081 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2719 7.3390 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4847 5.9892 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6419 3.7930 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 5.9161 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3916 5.7067 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1431 5.9906 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2490 0.7122 -5.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7483 -0.9854 -5.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3144 -0.5941 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -2.3146 -4.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 -2.9764 -3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -2.8169 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -2.1789 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4187 -0.3591 2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 0.8582 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -0.0977 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5054 1.6255 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6720 1.9005 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3569 0.2600 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0508 2.8356 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7423 2.7215 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5821 2.0232 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2185 1.2609 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8996 -1.3579 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9058 0.4141 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6206 -0.6960 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7194 -1.8513 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7789 -0.8399 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6899 1.3894 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2051 2.5615 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9436 2.9670 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2420 1.2681 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3452 2.5602 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4981 3.4187 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2859 3.6907 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2078 1.7087 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3848 -1.1746 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7842 0.1312 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5544 -0.1661 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 2.2495 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9929 -0.0101 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 3.7060 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 2.6102 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0843 1.1129 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 2.6834 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 -2.4818 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 -2.3463 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4211 -3.1988 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 -1.7400 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9045 -3.4546 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9832 -2.2607 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
3 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
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
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
29 31 1 0
21 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 1 0
37 39 1 0
17 40 2 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
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54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
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60 61 1 0
61 62 1 0
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62 64 1 6
62 65 1 0
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69 70 1 0
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65 72 1 0
72 73 1 0
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58 75 1 0
75 76 1 0
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54 80 1 0
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50 11 1 0
84 52 1 0
47 13 1 0
79 56 1 0
44 15 1 0
74 60 1 0
39 19 1 0
31 23 1 0
1 85 1 0
1 86 1 0
1 87 1 0
3 88 1 6
6 89 1 6
7 90 1 0
8 91 1 6
9 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
11 96 1 1
12 97 1 0
12 98 1 0
14 99 1 0
16100 1 0
19101 1 1
20102 1 0
20103 1 0
21104 1 6
23105 1 6
24106 1 0
24107 1 0
25108 1 1
26109 1 0
27110 1 6
28111 1 0
29112 1 6
30113 1 0
30114 1 0
30115 1 0
32116 1 1
35117 1 0
35118 1 0
35119 1 0
37120 1 1
38121 1 0
38122 1 0
38123 1 0
41124 1 0
41125 1 0
41126 1 0
43127 1 0
46128 1 0
50129 1 1
52130 1 1
53131 1 0
53132 1 0
54133 1 1
56134 1 1
57135 1 0
57136 1 0
58137 1 1
60138 1 6
61139 1 0
61140 1 0
63141 1 0
63142 1 0
63143 1 0
64144 1 0
65145 1 6
69146 1 1
70147 1 0
70148 1 0
70149 1 0
71150 1 0
71151 1 0
71152 1 0
72153 1 6
73154 1 0
73155 1 0
73156 1 0
75157 1 6
76158 1 0
77159 1 6
78160 1 0
78161 1 0
78162 1 0
80163 1 1
81164 1 0
82165 1 1
83166 1 0
83167 1 0
83168 1 0
M END
PDB for NP0021098 (Demethylchromomycin A2)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 -4.077 -2.476 2.902 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.785 -2.308 3.335 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.917 -2.793 2.281 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.334 -4.018 2.870 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.515 -4.138 4.116 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.600 -5.104 2.259 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.219 -6.022 3.289 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.523 -5.982 1.376 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.661 -6.543 2.169 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.978 -5.193 0.334 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.998 -1.665 1.998 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.870 -0.475 1.597 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.461 -0.682 0.260 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.619 0.014 -0.009 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.268 -0.064 -1.219 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.448 0.663 -1.432 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.104 0.589 -2.633 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.275 1.264 -2.927 0.00 0.00 O+0 HETATM 19 C UNK 0 -8.038 2.012 -2.038 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.512 1.659 -2.057 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.250 2.265 -0.919 0.00 0.00 C+0 HETATM 22 O UNK 0 -10.166 1.361 0.151 0.00 0.00 O+0 HETATM 23 C UNK 0 -11.412 0.853 0.501 0.00 0.00 C+0 HETATM 24 C UNK 0 -11.695 1.059 1.949 0.00 0.00 C+0 HETATM 25 C UNK 0 -12.745 0.158 2.518 0.00 0.00 C+0 HETATM 26 O UNK 0 -12.535 -0.072 3.875 0.00 0.00 O+0 HETATM 27 C UNK 0 -12.809 -1.188 1.840 0.00 0.00 C+0 HETATM 28 O UNK 0 -11.667 -1.901 2.199 0.00 0.00 O+0 HETATM 29 C UNK 0 -12.725 -0.939 0.339 0.00 0.00 C+0 HETATM 30 C UNK 0 -13.080 -2.157 -0.453 0.00 0.00 C+0 HETATM 31 O UNK 0 -11.415 -0.491 0.119 0.00 0.00 O+0 HETATM 32 C UNK 0 -9.776 3.629 -0.598 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.702 4.553 -1.200 0.00 0.00 O+0 HETATM 34 C UNK 0 -11.498 5.392 -0.468 0.00 0.00 C+0 HETATM 35 C UNK 0 -12.447 6.338 -1.089 0.00 0.00 C+0 HETATM 36 O UNK 0 -11.428 5.362 0.791 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.408 4.015 -0.997 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.304 5.519 -1.232 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.894 3.405 -2.142 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.572 -0.213 -3.611 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.256 -0.317 -4.921 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.383 -0.952 -3.405 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.915 -1.724 -4.414 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.726 -0.872 -2.191 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.545 -1.589 -1.930 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.029 -2.371 -2.887 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.908 -1.494 -0.691 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.714 -2.229 -0.345 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.284 -3.092 -1.141 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.012 -1.968 0.922 0.00 0.00 C+0 HETATM 51 O UNK 0 0.835 -0.868 0.657 0.00 0.00 O+0 HETATM 52 C UNK 0 2.149 -1.158 0.960 0.00 0.00 C+0 HETATM 53 C UNK 0 2.800 -0.177 1.865 0.00 0.00 C+0 HETATM 54 C UNK 0 4.309 -0.376 1.805 0.00 0.00 C+0 HETATM 55 O UNK 0 4.943 0.483 0.951 0.00 0.00 O+0 HETATM 56 C UNK 0 5.627 1.530 1.496 0.00 0.00 C+0 HETATM 57 C UNK 0 7.130 1.304 1.322 0.00 0.00 C+0 HETATM 58 C UNK 0 7.667 1.806 0.022 0.00 0.00 C+0 HETATM 59 O UNK 0 8.682 0.958 -0.361 0.00 0.00 O+0 HETATM 60 C UNK 0 9.891 1.606 -0.650 0.00 0.00 C+0 HETATM 61 C UNK 0 10.800 1.243 0.540 0.00 0.00 C+0 HETATM 62 C UNK 0 11.437 -0.092 0.238 0.00 0.00 C+0 HETATM 63 C UNK 0 12.299 -0.455 1.446 0.00 0.00 C+0 HETATM 64 O UNK 0 10.495 -1.070 -0.034 0.00 0.00 O+0 HETATM 65 C UNK 0 12.340 0.148 -0.959 0.00 0.00 C+0 HETATM 66 O UNK 0 13.349 1.059 -0.503 0.00 0.00 O+0 HETATM 67 C UNK 0 14.671 0.742 -0.405 0.00 0.00 C+0 HETATM 68 O UNK 0 15.089 -0.395 -0.709 0.00 0.00 O+0 HETATM 69 C UNK 0 15.644 1.759 0.067 0.00 0.00 C+0 HETATM 70 C UNK 0 15.243 2.188 1.451 0.00 0.00 C+0 HETATM 71 C UNK 0 15.487 2.957 -0.870 0.00 0.00 C+0 HETATM 72 C UNK 0 11.620 0.848 -2.061 0.00 0.00 C+0 HETATM 73 C UNK 0 11.579 -0.158 -3.231 0.00 0.00 C+0 HETATM 74 O UNK 0 10.354 1.256 -1.855 0.00 0.00 O+0 HETATM 75 C UNK 0 6.537 1.799 -0.984 0.00 0.00 C+0 HETATM 76 O UNK 0 6.178 0.514 -1.350 0.00 0.00 O+0 HETATM 77 C UNK 0 5.406 2.649 -0.506 0.00 0.00 C+0 HETATM 78 C UNK 0 4.147 2.216 -1.206 0.00 0.00 C+0 HETATM 79 O UNK 0 5.265 2.704 0.881 0.00 0.00 O+0 HETATM 80 C UNK 0 4.558 -1.817 1.533 0.00 0.00 C+0 HETATM 81 O UNK 0 5.927 -2.039 1.440 0.00 0.00 O+0 HETATM 82 C UNK 0 3.948 -2.247 0.204 0.00 0.00 C+0 HETATM 83 C UNK 0 4.956 -2.442 -0.870 0.00 0.00 C+0 HETATM 84 O UNK 0 2.964 -1.315 -0.179 0.00 0.00 O+0 HETATM 85 H UNK 0 -4.273 -3.578 2.721 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.345 -1.971 1.961 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.833 -2.144 3.644 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.546 -3.080 1.454 0.00 0.00 H+0 HETATM 89 H UNK 0 0.304 -4.931 1.711 0.00 0.00 H+0 HETATM 90 H UNK 0 0.457 -5.567 3.833 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.918 -6.790 0.914 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.462 -5.774 2.197 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.337 -6.716 3.216 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.985 -7.489 1.676 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.596 -5.642 -0.264 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.525 -1.368 2.959 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.278 0.458 1.558 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.675 -0.334 2.327 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.071 0.663 0.743 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.811 1.276 -0.623 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.678 1.802 -0.984 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.996 2.012 -3.004 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.644 0.558 -2.046 0.00 0.00 H+0 HETATM 104 H UNK 0 -11.348 2.329 -1.201 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.165 1.333 -0.158 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.757 0.907 2.521 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.000 2.107 2.112 0.00 0.00 H+0 HETATM 108 H UNK 0 -13.764 0.601 2.438 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.570 -0.266 4.005 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.750 -1.705 2.111 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.902 -1.269 2.122 0.00 0.00 H+0 HETATM 112 H UNK 0 -13.418 -0.072 0.134 0.00 0.00 H+0 HETATM 113 H UNK 0 -12.236 -2.617 -0.964 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.884 -1.846 -1.171 0.00 0.00 H+0 HETATM 115 H UNK 0 -13.610 -2.857 0.250 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.884 3.819 0.527 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.280 6.408 -2.189 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.272 7.339 -0.667 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.485 5.989 -0.864 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.642 3.793 -0.190 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.351 5.916 -0.820 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.392 5.707 -2.310 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.143 5.991 -0.696 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.249 0.712 -5.354 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.748 -0.985 -5.618 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.314 -0.594 -4.797 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.231 -2.315 -4.664 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.332 -2.976 -3.098 0.00 0.00 H+0 HETATM 129 H UNK 0 0.585 -2.817 1.221 0.00 0.00 H+0 HETATM 130 H UNK 0 2.122 -2.179 1.444 0.00 0.00 H+0 HETATM 131 H UNK 0 2.419 -0.359 2.905 0.00 0.00 H+0 HETATM 132 H UNK 0 2.507 0.858 1.540 0.00 0.00 H+0 HETATM 133 H UNK 0 4.641 -0.098 2.844 0.00 0.00 H+0 HETATM 134 H UNK 0 5.505 1.626 2.598 0.00 0.00 H+0 HETATM 135 H UNK 0 7.672 1.901 2.124 0.00 0.00 H+0 HETATM 136 H UNK 0 7.357 0.260 1.531 0.00 0.00 H+0 HETATM 137 H UNK 0 8.051 2.836 0.051 0.00 0.00 H+0 HETATM 138 H UNK 0 9.742 2.721 -0.582 0.00 0.00 H+0 HETATM 139 H UNK 0 11.582 2.023 0.548 0.00 0.00 H+0 HETATM 140 H UNK 0 10.219 1.261 1.478 0.00 0.00 H+0 HETATM 141 H UNK 0 12.900 -1.358 1.236 0.00 0.00 H+0 HETATM 142 H UNK 0 12.906 0.414 1.708 0.00 0.00 H+0 HETATM 143 H UNK 0 11.621 -0.696 2.293 0.00 0.00 H+0 HETATM 144 H UNK 0 10.719 -1.851 0.547 0.00 0.00 H+0 HETATM 145 H UNK 0 12.779 -0.840 -1.234 0.00 0.00 H+0 HETATM 146 H UNK 0 16.690 1.389 0.005 0.00 0.00 H+0 HETATM 147 H UNK 0 14.205 2.562 1.400 0.00 0.00 H+0 HETATM 148 H UNK 0 15.944 2.967 1.852 0.00 0.00 H+0 HETATM 149 H UNK 0 15.242 1.268 2.095 0.00 0.00 H+0 HETATM 150 H UNK 0 15.345 2.560 -1.918 0.00 0.00 H+0 HETATM 151 H UNK 0 14.498 3.419 -0.605 0.00 0.00 H+0 HETATM 152 H UNK 0 16.286 3.691 -0.780 0.00 0.00 H+0 HETATM 153 H UNK 0 12.208 1.709 -2.476 0.00 0.00 H+0 HETATM 154 H UNK 0 11.385 -1.175 -2.856 0.00 0.00 H+0 HETATM 155 H UNK 0 10.784 0.131 -3.943 0.00 0.00 H+0 HETATM 156 H UNK 0 12.554 -0.166 -3.759 0.00 0.00 H+0 HETATM 157 H UNK 0 6.976 2.249 -1.928 0.00 0.00 H+0 HETATM 158 H UNK 0 6.993 -0.010 -1.542 0.00 0.00 H+0 HETATM 159 H UNK 0 5.604 3.706 -0.839 0.00 0.00 H+0 HETATM 160 H UNK 0 4.198 2.610 -2.255 0.00 0.00 H+0 HETATM 161 H UNK 0 4.084 1.113 -1.319 0.00 0.00 H+0 HETATM 162 H UNK 0 3.278 2.683 -0.732 0.00 0.00 H+0 HETATM 163 H UNK 0 4.192 -2.482 2.363 0.00 0.00 H+0 HETATM 164 H UNK 0 6.288 -2.346 2.323 0.00 0.00 H+0 HETATM 165 H UNK 0 3.421 -3.199 0.390 0.00 0.00 H+0 HETATM 166 H UNK 0 4.724 -1.740 -1.726 0.00 0.00 H+0 HETATM 167 H UNK 0 4.904 -3.455 -1.361 0.00 0.00 H+0 HETATM 168 H UNK 0 5.983 -2.261 -0.556 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 CONECT 3 2 4 11 88 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 89 CONECT 7 6 90 CONECT 8 6 9 10 91 CONECT 9 8 92 93 94 CONECT 10 8 95 CONECT 11 3 12 50 96 CONECT 12 11 13 97 98 CONECT 13 12 14 47 CONECT 14 13 15 99 CONECT 15 14 16 44 CONECT 16 15 17 100 CONECT 17 16 18 40 CONECT 18 17 19 CONECT 19 18 20 39 101 CONECT 20 19 21 102 103 CONECT 21 20 22 32 104 CONECT 22 21 23 CONECT 23 22 24 31 105 CONECT 24 23 25 106 107 CONECT 25 24 26 27 108 CONECT 26 25 109 CONECT 27 25 28 29 110 CONECT 28 27 111 CONECT 29 27 30 31 112 CONECT 30 29 113 114 115 CONECT 31 29 23 CONECT 32 21 33 37 116 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 117 118 119 CONECT 36 34 CONECT 37 32 38 39 120 CONECT 38 37 121 122 123 CONECT 39 37 19 CONECT 40 17 41 42 CONECT 41 40 124 125 126 CONECT 42 40 43 44 CONECT 43 42 127 CONECT 44 42 45 15 CONECT 45 44 46 47 CONECT 46 45 128 CONECT 47 45 48 13 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 11 129 CONECT 51 50 52 CONECT 52 51 53 84 130 CONECT 53 52 54 131 132 CONECT 54 53 55 80 133 CONECT 55 54 56 CONECT 56 55 57 79 134 CONECT 57 56 58 135 136 CONECT 58 57 59 75 137 CONECT 59 58 60 CONECT 60 59 61 74 138 CONECT 61 60 62 139 140 CONECT 62 61 63 64 65 CONECT 63 62 141 142 143 CONECT 64 62 144 CONECT 65 62 66 72 145 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 71 146 CONECT 70 69 147 148 149 CONECT 71 69 150 151 152 CONECT 72 65 73 74 153 CONECT 73 72 154 155 156 CONECT 74 72 60 CONECT 75 58 76 77 157 CONECT 76 75 158 CONECT 77 75 78 79 159 CONECT 78 77 160 161 162 CONECT 79 77 56 CONECT 80 54 81 82 163 CONECT 81 80 164 CONECT 82 80 83 84 165 CONECT 83 82 166 167 168 CONECT 84 82 52 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 6 CONECT 90 7 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 14 CONECT 100 16 CONECT 101 19 CONECT 102 20 CONECT 103 20 CONECT 104 21 CONECT 105 23 CONECT 106 24 CONECT 107 24 CONECT 108 25 CONECT 109 26 CONECT 110 27 CONECT 111 28 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 30 CONECT 116 32 CONECT 117 35 CONECT 118 35 CONECT 119 35 CONECT 120 37 CONECT 121 38 CONECT 122 38 CONECT 123 38 CONECT 124 41 CONECT 125 41 CONECT 126 41 CONECT 127 43 CONECT 128 46 CONECT 129 50 CONECT 130 52 CONECT 131 53 CONECT 132 53 CONECT 133 54 CONECT 134 56 CONECT 135 57 CONECT 136 57 CONECT 137 58 CONECT 138 60 CONECT 139 61 CONECT 140 61 CONECT 141 63 CONECT 142 63 CONECT 143 63 CONECT 144 64 CONECT 145 65 CONECT 146 69 CONECT 147 70 CONECT 148 70 CONECT 149 70 CONECT 150 71 CONECT 151 71 CONECT 152 71 CONECT 153 72 CONECT 154 73 CONECT 155 73 CONECT 156 73 CONECT 157 75 CONECT 158 76 CONECT 159 77 CONECT 160 78 CONECT 161 78 CONECT 162 78 CONECT 163 80 CONECT 164 81 CONECT 165 82 CONECT 166 83 CONECT 167 83 CONECT 168 83 MASTER 0 0 0 0 0 0 0 0 168 0 350 0 END SMILES for NP0021098 (Demethylchromomycin A2)[H]OC1=C2C(=O)[C@@]([H])(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C5([H])[H])C4([H])[H])C3([H])[H])[C@@]([H])(C([H])([H])C2=C([H])C2=C([H])C(O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])=C(C(O[H])=C12)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=O)[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0021098 (Demethylchromomycin A2)InChI=1S/C58H84O26/c1-21(2)57(70)84-56-28(9)77-42(20-58(56,11)71)81-36-17-39(74-25(6)49(36)66)80-35-18-41(75-26(7)48(35)65)83-55-32(54(72-12)52(69)46(63)23(4)59)14-30-13-31-15-34(22(3)45(62)43(31)50(67)44(30)51(55)68)79-40-19-37(53(27(8)76-40)78-29(10)60)82-38-16-33(61)47(64)24(5)73-38/h13,15,21,23-28,32-33,35-42,46-49,53-56,59,61-67,71H,14,16-20H2,1-12H3/t23-,24+,25-,26+,27+,28-,32+,33+,35+,36-,37-,38-,39+,40-,41-,42+,46+,47-,48-,49+,53-,54+,55+,56-,58-/m1/s1 3D Structure for NP0021098 (Demethylchromomycin A2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H84O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1197.2840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1196.52508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R,4S,6R)-6-{[(2S,3S)-6-{[(2R,4R,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-1,2,3,4-tetrahydroanthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,6S)-6-{[(2R,3S,4R,6S)-6-{[(2S,3R,4S,6R)-6-{[(2S,3S)-6-{[(2R,4R,5R,6S)-5-(acetyloxy)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@@H]1CC2=C(C(=O)[C@H]1O[C@@H]1C[C@H](O[C@H]3C[C@@H](O[C@H]4C[C@@](C)(O)[C@H](OC(=O)C(C)C)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@H](C)O1)C(O)=C1C(O)=C(C)C(O[C@@H]3C[C@@H](O[C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](OC(C)=O)[C@H](C)O3)=CC1=C2)C(=O)[C@@H](O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H84O26/c1-21(2)57(70)84-56-28(9)77-42(20-58(56,11)71)81-36-17-39(74-25(6)49(36)66)80-35-18-41(75-26(7)48(35)65)83-55-32(54(72-12)52(69)46(63)23(4)59)14-30-13-31-15-34(22(3)45(62)43(31)50(67)44(30)51(55)68)79-40-19-37(53(27(8)76-40)78-29(10)60)82-38-16-33(61)47(64)24(5)73-38/h13,15,21,23-28,32-33,35-42,46-49,53-56,59,61-67,71H,14,16-20H2,1-12H3/t23-,24+,25-,26+,27+,28-,32+,33+,35+,36-,37-,38-,39+,40-,41-,42+,46+,47-,48-,49+,53-,54+,55+,56-,58-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AKTAFHXHDVVUJW-KKKIFPBDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00017881 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589291 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
