Showing NP-Card for ECO-02301 (NP0005823)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:58:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:53:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ECO-02301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ECO-02301 is found in Streptomyces and Streptomyces aizunensis. It was first documented in 2005 (PMID: 15844935). Based on a literature review very few articles have been published on ECO-02301. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005823 (ECO-02301)
Mrv1652307012118053D
200201 0 0 0 0 999 V2000
3.2110 -1.6266 7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -2.3387 8.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0005823 (ECO-02301)
RDKit 3D
200201 0 0 0 0 0 0 0 0999 V2000
3.2110 -1.6266 7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -2.3387 8.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0005823 (ECO-02301)
Mrv1652307012118053D
200201 0 0 0 0 999 V2000
3.2110 -1.6266 7.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0178 -2.3387 8.0430 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2359 3.6460 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6583 3.9763 -4.8028 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5627 1.5714 -5.9616 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1548 -6.1023 -9.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -5.5301 -7.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -5.4202 -10.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5791 -6.0009 -11.4254 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9740 -7.4086 -10.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7662 -8.3835 -11.7266 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3478 -1.2779 6.9751 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7759 -1.9514 8.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -2.3059 5.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2784 -3.3359 6.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2372 -2.1361 4.5534 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9232 -3.2385 3.7370 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5148 -3.2116 2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -2.8555 3.7262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1933 -3.8826 2.9378 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0898 -5.1143 3.5637 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6104 -3.5400 2.6543 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7168 -2.2583 1.8477 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0582 -2.0238 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9768 -2.3737 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9027 -1.6605 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 -1.8603 -1.0421 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8061 -2.3137 -0.8182 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1726 -2.5426 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -1.2022 -0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6270 -1.5377 0.1844 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9547 -1.8102 -1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 -0.2428 0.7536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4533 -0.4114 1.0886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5987 -1.3490 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 0.9550 1.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4565 1.0234 1.6424 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8031 0.4499 2.8007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 2.4387 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 2.9553 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 4.2346 -0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9259 5.2372 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0712 5.5331 1.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9539 6.5323 -0.2154 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6942 7.6459 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0614 7.8939 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4099 8.9301 -0.3113 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8339 8.7847 -1.7291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5431 10.0626 -2.5035 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9310 9.8241 -3.8858 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.0673 -3.3751 8.8547 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2365 -3.9723 9.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.0963 7.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5178 -3.8095 6.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -3.5737 7.2555 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9807 -3.4042 5.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9879 -2.4054 7.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 -0.8503 8.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -1.2188 6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4364 -2.6449 9.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.3144 9.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -0.4150 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 0.0851 5.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 0.9221 7.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.7226 6.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 1.1676 4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 3.0667 4.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 2.1182 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 4.0644 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3552 2.7382 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 4.5727 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 2.9953 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 4.7040 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 2.9891 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 4.3563 -4.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1755 5.3229 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 3.5291 -6.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 2.9260 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 1.6953 -6.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 3.3626 -6.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6584 1.0875 -6.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 1.0849 -4.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 2.1502 -6.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8704 -0.1216 -6.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 -0.4637 -5.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2494 -0.1999 -7.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 2.7792 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 -0.0720 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.6985 -2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3861 1.7617 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9863 0.0324 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7126 -0.4354 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 -1.4050 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0702 -2.9279 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 -3.2767 -4.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1142 -5.3294 -3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3934 -5.0843 -5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8869 -7.4360 -4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -6.7575 -7.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -9.3121 -6.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -9.1860 -9.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -5.6953 -7.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 -4.3257 -10.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -5.6594 -9.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -5.4758 -11.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2106 -6.0180 -12.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 -0.4468 6.8426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -1.5461 9.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -1.7263 8.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5534 -3.0116 8.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1725 -2.1830 4.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -1.1414 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -4.2180 4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 -4.1192 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7921 -2.6482 4.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4514 -1.9260 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 -4.0550 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 -5.0538 4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -4.3334 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2526 -3.4519 3.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3465 -1.3890 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5938 -2.0607 2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3317 -3.0986 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5705 -0.9424 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8082 -2.5357 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1619 -0.8318 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 -3.2582 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7720 -3.4649 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 -0.2769 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 -0.9578 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4694 -2.3159 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -1.2000 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 0.4939 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5782 -0.0089 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9624 -0.7827 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 -2.2669 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 1.3298 2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7620 1.5880 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0002 0.4925 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 0.7955 3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 3.0308 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 2.2182 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3456 4.7693 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9074 4.0861 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9269 4.9741 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 5.5229 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9553 6.8579 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5054 6.3220 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7321 7.4186 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 7.9234 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 9.7736 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 9.2201 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 7.9900 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 8.5647 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 10.2964 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1597 10.9071 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 9.6008 -3.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6958 10.6653 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -3.4804 9.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -4.8148 8.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3771 -5.1940 7.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -4.3884 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -4.3704 7.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -4.1938 5.5584 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
6 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
4 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
91 2 1 0 0 0 0
46 41 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
2 96 1 1 0 0 0
4 97 1 1 0 0 0
6 98 1 1 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
15108 1 0 0 0 0
16109 1 0 0 0 0
17110 1 0 0 0 0
18111 1 1 0 0 0
19112 1 0 0 0 0
20113 1 6 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
22117 1 6 0 0 0
23118 1 0 0 0 0
24119 1 6 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
26123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
28126 1 0 0 0 0
29127 1 0 0 0 0
29128 1 0 0 0 0
30129 1 0 0 0 0
31130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 0 0 0 0
34133 1 0 0 0 0
35134 1 0 0 0 0
36135 1 0 0 0 0
37136 1 0 0 0 0
40137 1 0 0 0 0
43138 1 0 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
45141 1 0 0 0 0
45142 1 0 0 0 0
48143 1 6 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
49146 1 0 0 0 0
52147 1 0 0 0 0
52148 1 0 0 0 0
53149 1 1 0 0 0
54150 1 0 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
56153 1 6 0 0 0
57154 1 0 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 1 0 0 0
60158 1 0 0 0 0
61159 1 0 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
64163 1 1 0 0 0
65164 1 0 0 0 0
66165 1 0 0 0 0
66166 1 0 0 0 0
67167 1 1 0 0 0
68168 1 0 0 0 0
69169 1 0 0 0 0
69170 1 0 0 0 0
70171 1 6 0 0 0
71172 1 0 0 0 0
72173 1 0 0 0 0
72174 1 0 0 0 0
73175 1 6 0 0 0
74176 1 0 0 0 0
75177 1 0 0 0 0
76178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 1 0 0 0
79182 1 0 0 0 0
80183 1 0 0 0 0
80184 1 0 0 0 0
81185 1 1 0 0 0
82186 1 0 0 0 0
83187 1 0 0 0 0
83188 1 0 0 0 0
84189 1 0 0 0 0
84190 1 0 0 0 0
85191 1 0 0 0 0
85192 1 0 0 0 0
86193 1 0 0 0 0
86194 1 0 0 0 0
87195 1 1 0 0 0
88196 1 0 0 0 0
89197 1 1 0 0 0
90198 1 0 0 0 0
91199 1 1 0 0 0
92200 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005823
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46-,47-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+,58-,59+,63+,66-,67+,68+,69+,70+/m1/s1
> <INCHI_KEY>
NLVFTSADLUSKGV-PJVYZREHSA-N
> <FORMULA>
C70H108N2O20
> <MOLECULAR_WEIGHT>
1297.628
> <EXACT_MASS>
1296.749543886
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
200
> <JCHEM_AVERAGE_POLARIZABILITY>
145.1915627762648
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide
> <ALOGPS_LOGP>
3.40
> <JCHEM_LOGP>
-0.48637762328758444
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.220727439750064
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.987797022167559
> <JCHEM_PKA_STRONGEST_BASIC>
9.956891856846164
> <JCHEM_POLAR_SURFACE_AREA>
411.1700000000001
> <JCHEM_REFRACTIVITY>
369.2289999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005823 (ECO-02301)
RDKit 3D
200201 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0005823 (ECO-02301)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.211 -1.627 7.370 0.00 0.00 C+0 HETATM 2 C UNK 0 2.018 -2.339 8.043 0.00 0.00 C+0 HETATM 3 O UNK 0 1.042 -1.431 8.158 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.271 -1.923 8.489 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.989 -1.767 7.367 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.961 -0.890 7.146 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.524 0.369 6.473 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.550 1.307 5.973 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.404 1.670 4.697 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.169 2.545 3.837 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.677 2.718 2.628 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.085 3.466 1.494 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.221 3.378 0.470 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.235 3.953 -0.827 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.175 3.651 -1.578 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.907 4.070 -2.916 0.00 0.00 C+0 HETATM 17 C UNK 0 0.236 3.646 -3.470 0.00 0.00 C+0 HETATM 18 C UNK 0 0.658 3.976 -4.803 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.131 5.137 -5.172 0.00 0.00 O+0 HETATM 20 C UNK 0 0.432 3.008 -5.881 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.104 2.761 -6.032 0.00 0.00 C+0 HETATM 22 C UNK 0 1.076 1.694 -5.918 0.00 0.00 C+0 HETATM 23 O UNK 0 0.651 0.935 -4.760 0.00 0.00 O+0 HETATM 24 C UNK 0 2.563 1.571 -5.962 0.00 0.00 C+0 HETATM 25 C UNK 0 2.841 0.063 -6.242 0.00 0.00 C+0 HETATM 26 C UNK 0 3.205 1.832 -4.615 0.00 0.00 C+0 HETATM 27 C UNK 0 3.880 0.890 -4.014 0.00 0.00 C+0 HETATM 28 C UNK 0 4.595 0.833 -2.726 0.00 0.00 C+0 HETATM 29 C UNK 0 3.990 -0.296 -1.842 0.00 0.00 C+0 HETATM 30 C UNK 0 3.907 -1.493 -2.666 0.00 0.00 C+0 HETATM 31 C UNK 0 4.426 -2.687 -2.592 0.00 0.00 C+0 HETATM 32 C UNK 0 4.113 -3.632 -3.635 0.00 0.00 C+0 HETATM 33 C UNK 0 4.489 -4.873 -3.781 0.00 0.00 C+0 HETATM 34 C UNK 0 4.039 -5.627 -4.933 0.00 0.00 C+0 HETATM 35 C UNK 0 4.288 -6.859 -5.257 0.00 0.00 C+0 HETATM 36 C UNK 0 3.732 -7.446 -6.499 0.00 0.00 C+0 HETATM 37 C UNK 0 3.898 -8.620 -6.951 0.00 0.00 C+0 HETATM 38 C UNK 0 3.204 -8.956 -8.259 0.00 0.00 C+0 HETATM 39 O UNK 0 3.562 -10.134 -8.583 0.00 0.00 O+0 HETATM 40 N UNK 0 2.406 -8.161 -8.908 0.00 0.00 N+0 HETATM 41 C UNK 0 1.532 -7.307 -9.635 0.00 0.00 C+0 HETATM 42 C UNK 0 1.155 -6.102 -9.131 0.00 0.00 C+0 HETATM 43 O UNK 0 1.498 -5.530 -7.963 0.00 0.00 O+0 HETATM 44 C UNK 0 0.231 -5.420 -10.089 0.00 0.00 C+0 HETATM 45 C UNK 0 0.579 -6.001 -11.425 0.00 0.00 C+0 HETATM 46 C UNK 0 0.974 -7.409 -10.952 0.00 0.00 C+0 HETATM 47 O UNK 0 0.766 -8.383 -11.727 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.348 -1.278 6.975 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.776 -1.951 8.339 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.650 -2.306 5.947 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.278 -3.336 6.264 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.237 -2.136 4.553 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.923 -3.239 3.737 0.00 0.00 C+0 HETATM 54 O UNK 0 -3.515 -3.212 2.391 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.418 -2.856 3.726 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.193 -3.883 2.938 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.090 -5.114 3.564 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.610 -3.540 2.654 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.717 -2.258 1.848 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.058 -2.024 1.600 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.977 -2.374 0.581 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.903 -1.661 0.269 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.227 -1.860 -1.042 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.806 -2.314 -0.818 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.173 -2.543 -2.060 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.064 -1.202 -0.096 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.627 -1.538 0.184 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.955 -1.810 -1.022 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.011 -0.243 0.754 0.00 0.00 C+0 HETATM 70 C UNK 0 0.453 -0.411 1.089 0.00 0.00 C+0 HETATM 71 O UNK 0 0.599 -1.349 2.061 0.00 0.00 O+0 HETATM 72 C UNK 0 1.015 0.955 1.317 0.00 0.00 C+0 HETATM 73 C UNK 0 2.457 1.023 1.642 0.00 0.00 C+0 HETATM 74 O UNK 0 2.803 0.450 2.801 0.00 0.00 O+0 HETATM 75 C UNK 0 2.985 2.439 1.517 0.00 0.00 C+0 HETATM 76 C UNK 0 2.879 2.955 0.293 0.00 0.00 C+0 HETATM 77 C UNK 0 3.244 4.235 -0.258 0.00 0.00 C+0 HETATM 78 C UNK 0 3.926 5.237 0.605 0.00 0.00 C+0 HETATM 79 O UNK 0 3.071 5.533 1.691 0.00 0.00 O+0 HETATM 80 C UNK 0 3.954 6.532 -0.215 0.00 0.00 C+0 HETATM 81 C UNK 0 4.694 7.646 0.467 0.00 0.00 C+0 HETATM 82 O UNK 0 4.061 7.894 1.732 0.00 0.00 O+0 HETATM 83 C UNK 0 4.410 8.930 -0.311 0.00 0.00 C+0 HETATM 84 C UNK 0 4.834 8.785 -1.729 0.00 0.00 C+0 HETATM 85 C UNK 0 4.543 10.063 -2.503 0.00 0.00 C+0 HETATM 86 N UNK 0 4.931 9.824 -3.886 0.00 0.00 N+0 HETATM 87 C UNK 0 -0.067 -3.375 8.855 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.236 -3.972 9.295 0.00 0.00 O+0 HETATM 89 C UNK 0 0.392 -4.096 7.561 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.518 -3.809 6.543 0.00 0.00 O+0 HETATM 91 C UNK 0 1.755 -3.574 7.255 0.00 0.00 C+0 HETATM 92 O UNK 0 1.981 -3.404 5.887 0.00 0.00 O+0 HETATM 93 H UNK 0 3.988 -2.405 7.242 0.00 0.00 H+0 HETATM 94 H UNK 0 3.634 -0.850 8.041 0.00 0.00 H+0 HETATM 95 H UNK 0 2.880 -1.219 6.397 0.00 0.00 H+0 HETATM 96 H UNK 0 2.436 -2.645 9.042 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.586 -1.314 9.322 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.996 -0.415 8.318 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.804 0.085 5.632 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.819 0.922 7.169 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.366 1.723 6.468 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.490 1.168 4.241 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.065 3.067 4.037 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.700 2.118 2.545 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.922 4.064 1.306 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.355 2.738 0.729 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.993 4.573 -1.218 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.445 2.995 -1.083 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.553 4.704 -3.480 0.00 0.00 H+0 HETATM 110 H UNK 0 0.869 2.989 -2.829 0.00 0.00 H+0 HETATM 111 H UNK 0 1.703 4.356 -4.889 0.00 0.00 H+0 HETATM 112 H UNK 0 0.176 5.323 -6.121 0.00 0.00 H+0 HETATM 113 H UNK 0 0.707 3.529 -6.857 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.595 2.926 -5.071 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.218 1.695 -6.268 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.476 3.363 -6.857 0.00 0.00 H+0 HETATM 117 H UNK 0 0.658 1.087 -6.765 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.284 1.085 -4.564 0.00 0.00 H+0 HETATM 119 H UNK 0 3.032 2.150 -6.768 0.00 0.00 H+0 HETATM 120 H UNK 0 3.870 -0.122 -6.435 0.00 0.00 H+0 HETATM 121 H UNK 0 2.311 -0.464 -5.449 0.00 0.00 H+0 HETATM 122 H UNK 0 2.249 -0.200 -7.185 0.00 0.00 H+0 HETATM 123 H UNK 0 3.131 2.779 -4.145 0.00 0.00 H+0 HETATM 124 H UNK 0 3.987 -0.072 -4.584 0.00 0.00 H+0 HETATM 125 H UNK 0 5.686 0.699 -2.843 0.00 0.00 H+0 HETATM 126 H UNK 0 4.386 1.762 -2.165 0.00 0.00 H+0 HETATM 127 H UNK 0 2.986 0.032 -1.569 0.00 0.00 H+0 HETATM 128 H UNK 0 4.713 -0.435 -1.034 0.00 0.00 H+0 HETATM 129 H UNK 0 3.207 -1.405 -3.564 0.00 0.00 H+0 HETATM 130 H UNK 0 5.070 -2.928 -1.798 0.00 0.00 H+0 HETATM 131 H UNK 0 3.444 -3.277 -4.469 0.00 0.00 H+0 HETATM 132 H UNK 0 5.114 -5.329 -3.047 0.00 0.00 H+0 HETATM 133 H UNK 0 3.393 -5.084 -5.660 0.00 0.00 H+0 HETATM 134 H UNK 0 4.887 -7.436 -4.593 0.00 0.00 H+0 HETATM 135 H UNK 0 3.145 -6.758 -7.085 0.00 0.00 H+0 HETATM 136 H UNK 0 4.506 -9.312 -6.417 0.00 0.00 H+0 HETATM 137 H UNK 0 2.088 -9.186 -9.759 0.00 0.00 H+0 HETATM 138 H UNK 0 0.948 -5.695 -7.132 0.00 0.00 H+0 HETATM 139 H UNK 0 0.341 -4.326 -10.013 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.822 -5.659 -9.789 0.00 0.00 H+0 HETATM 141 H UNK 0 1.470 -5.476 -11.827 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.211 -6.018 -12.147 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.063 -0.447 6.843 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.111 -1.546 9.120 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.835 -1.726 8.489 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.553 -3.012 8.191 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.172 -2.183 4.356 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.572 -1.141 4.140 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.750 -4.218 4.137 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.604 -4.119 2.050 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.792 -2.648 4.711 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.451 -1.926 3.114 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.648 -4.055 1.929 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.879 -5.054 4.528 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.001 -4.333 1.986 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.253 -3.452 3.529 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.346 -1.389 2.454 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.594 -2.061 2.449 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.332 -3.099 -0.154 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.571 -0.942 0.996 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.808 -2.536 -1.713 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.162 -0.832 -1.513 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.793 -3.258 -0.279 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.772 -3.465 -2.031 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.045 -0.277 -0.712 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.559 -0.958 0.857 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.469 -2.316 0.915 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.262 -1.200 -1.736 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.115 0.494 -0.053 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.578 -0.009 1.651 0.00 0.00 H+0 HETATM 171 H UNK 0 0.962 -0.783 0.127 0.00 0.00 H+0 HETATM 172 H UNK 0 0.650 -2.267 1.758 0.00 0.00 H+0 HETATM 173 H UNK 0 0.439 1.330 2.260 0.00 0.00 H+0 HETATM 174 H UNK 0 0.762 1.588 0.478 0.00 0.00 H+0 HETATM 175 H UNK 0 3.000 0.493 0.778 0.00 0.00 H+0 HETATM 176 H UNK 0 3.611 0.796 3.267 0.00 0.00 H+0 HETATM 177 H UNK 0 3.412 3.031 2.265 0.00 0.00 H+0 HETATM 178 H UNK 0 2.398 2.218 -0.436 0.00 0.00 H+0 HETATM 179 H UNK 0 2.346 4.769 -0.728 0.00 0.00 H+0 HETATM 180 H UNK 0 3.907 4.086 -1.155 0.00 0.00 H+0 HETATM 181 H UNK 0 4.927 4.974 0.963 0.00 0.00 H+0 HETATM 182 H UNK 0 2.138 5.523 1.357 0.00 0.00 H+0 HETATM 183 H UNK 0 2.955 6.858 -0.493 0.00 0.00 H+0 HETATM 184 H UNK 0 4.505 6.322 -1.175 0.00 0.00 H+0 HETATM 185 H UNK 0 5.732 7.419 0.593 0.00 0.00 H+0 HETATM 186 H UNK 0 3.075 7.923 1.576 0.00 0.00 H+0 HETATM 187 H UNK 0 4.992 9.774 0.180 0.00 0.00 H+0 HETATM 188 H UNK 0 3.355 9.220 -0.184 0.00 0.00 H+0 HETATM 189 H UNK 0 4.279 7.990 -2.255 0.00 0.00 H+0 HETATM 190 H UNK 0 5.918 8.565 -1.765 0.00 0.00 H+0 HETATM 191 H UNK 0 3.464 10.296 -2.499 0.00 0.00 H+0 HETATM 192 H UNK 0 5.160 10.907 -2.120 0.00 0.00 H+0 HETATM 193 H UNK 0 5.955 9.601 -3.955 0.00 0.00 H+0 HETATM 194 H UNK 0 4.696 10.665 -4.474 0.00 0.00 H+0 HETATM 195 H UNK 0 0.739 -3.480 9.579 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.365 -4.815 8.782 0.00 0.00 H+0 HETATM 197 H UNK 0 0.377 -5.194 7.735 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.324 -4.388 5.774 0.00 0.00 H+0 HETATM 199 H UNK 0 2.475 -4.370 7.608 0.00 0.00 H+0 HETATM 200 H UNK 0 2.422 -4.194 5.558 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 91 96 CONECT 3 2 4 CONECT 4 3 5 87 97 CONECT 5 4 6 CONECT 6 5 7 48 98 CONECT 7 6 8 99 100 CONECT 8 7 9 101 CONECT 9 8 10 102 CONECT 10 9 11 103 CONECT 11 10 12 104 CONECT 12 11 13 105 CONECT 13 12 14 106 CONECT 14 13 15 107 CONECT 15 14 16 108 CONECT 16 15 17 109 CONECT 17 16 18 110 CONECT 18 17 19 20 111 CONECT 19 18 112 CONECT 20 18 21 22 113 CONECT 21 20 114 115 116 CONECT 22 20 23 24 117 CONECT 23 22 118 CONECT 24 22 25 26 119 CONECT 25 24 120 121 122 CONECT 26 24 27 123 CONECT 27 26 28 124 CONECT 28 27 29 125 126 CONECT 29 28 30 127 128 CONECT 30 29 31 129 CONECT 31 30 32 130 CONECT 32 31 33 131 CONECT 33 32 34 132 CONECT 34 33 35 133 CONECT 35 34 36 134 CONECT 36 35 37 135 CONECT 37 36 38 136 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 137 CONECT 41 40 42 46 CONECT 42 41 43 44 CONECT 43 42 138 CONECT 44 42 45 139 140 CONECT 45 44 46 141 142 CONECT 46 45 47 41 CONECT 47 46 CONECT 48 6 49 50 143 CONECT 49 48 144 145 146 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 53 147 148 CONECT 53 52 54 55 149 CONECT 54 53 150 CONECT 55 53 56 151 152 CONECT 56 55 57 58 153 CONECT 57 56 154 CONECT 58 56 59 155 156 CONECT 59 58 60 61 157 CONECT 60 59 158 CONECT 61 59 62 159 CONECT 62 61 63 160 CONECT 63 62 64 161 162 CONECT 64 63 65 66 163 CONECT 65 64 164 CONECT 66 64 67 165 166 CONECT 67 66 68 69 167 CONECT 68 67 168 CONECT 69 67 70 169 170 CONECT 70 69 71 72 171 CONECT 71 70 172 CONECT 72 70 73 173 174 CONECT 73 72 74 75 175 CONECT 74 73 176 CONECT 75 73 76 177 CONECT 76 75 77 178 CONECT 77 76 78 179 180 CONECT 78 77 79 80 181 CONECT 79 78 182 CONECT 80 78 81 183 184 CONECT 81 80 82 83 185 CONECT 82 81 186 CONECT 83 81 84 187 188 CONECT 84 83 85 189 190 CONECT 85 84 86 191 192 CONECT 86 85 193 194 CONECT 87 4 88 89 195 CONECT 88 87 196 CONECT 89 87 90 91 197 CONECT 90 89 198 CONECT 91 89 92 2 199 CONECT 92 91 200 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 2 CONECT 97 4 CONECT 98 6 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 9 CONECT 103 10 CONECT 104 11 CONECT 105 12 CONECT 106 13 CONECT 107 14 CONECT 108 15 CONECT 109 16 CONECT 110 17 CONECT 111 18 CONECT 112 19 CONECT 113 20 CONECT 114 21 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 27 CONECT 125 28 CONECT 126 28 CONECT 127 29 CONECT 128 29 CONECT 129 30 CONECT 130 31 CONECT 131 32 CONECT 132 33 CONECT 133 34 CONECT 134 35 CONECT 135 36 CONECT 136 37 CONECT 137 40 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 45 CONECT 142 45 CONECT 143 48 CONECT 144 49 CONECT 145 49 CONECT 146 49 CONECT 147 52 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 55 CONECT 152 55 CONECT 153 56 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 63 CONECT 162 63 CONECT 163 64 CONECT 164 65 CONECT 165 66 CONECT 166 66 CONECT 167 67 CONECT 168 68 CONECT 169 69 CONECT 170 69 CONECT 171 70 CONECT 172 71 CONECT 173 72 CONECT 174 72 CONECT 175 73 CONECT 176 74 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 79 CONECT 183 80 CONECT 184 80 CONECT 185 81 CONECT 186 82 CONECT 187 83 CONECT 188 83 CONECT 189 84 CONECT 190 84 CONECT 191 85 CONECT 192 85 CONECT 193 86 CONECT 194 86 CONECT 195 87 CONECT 196 88 CONECT 197 89 CONECT 198 90 CONECT 199 91 CONECT 200 92 MASTER 0 0 0 0 0 0 0 0 200 0 402 0 END SMILES for NP0005823 (ECO-02301)[H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C(=O)C([H])([H])C1([H])[H] INCHI for NP0005823 (ECO-02301)InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46-,47-,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+,58-,59+,63+,66-,67+,68+,69+,70+/m1/s1 3D Structure for NP0005823 (ECO-02301) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H108N2O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1297.6280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1296.74954 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E,8E,12E,14R,15R,16S,17S,18E,20E,22E,24E,26E,30S,33R,35R,37S,38E,41R,43R,45S,47S,48E,51S,53R)-56-amino-15,17,33,35,37,41,43,45,47,51,53-undecahydroxy-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)-14,16,30-trimethyl-31-oxo-29-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexapentaconta-2,4,6,8,12,18,20,22,24,26,38,48-dodecaenamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](\C=C\CC\C=C\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O)C(O)[C@@H](C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46-,47?,48+,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63?,66?,67?,68?,69?,70?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NLVFTSADLUSKGV-PJVYZREHSA-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 | NPA003626 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445497 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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