Showing NP-Card for Lobophorin H (NP0012183)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:38:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012183 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lobophorin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lobophorin H is found in Streptomyces sp. 12A35. Lobophorin H was first documented in 2013 (PMID: 24132178). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012183 (Lobophorin H)
Mrv1652307012121583D
172180 0 0 0 0 999 V2000
16.9779 2.3650 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4687 1.9693 1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 1.8100 1.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3271 2.7327 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8197 4.1638 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9869 2.7010 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4343 1.4600 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0999 1.4202 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2527 1.3776 -0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4240 0.1037 -0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3595 -1.0504 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 0.2380 -1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 0.9635 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4718 0.1384 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 0.0522 -1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0278 0.3142 -0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4899 -1.0298 -0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4968 -1.0694 0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 -1.8670 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5858 -3.1566 0.8229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9852 -2.8113 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -4.0667 0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9122 -3.3090 1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9037 -4.2942 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -2.3825 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1094 -1.3347 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3631 -0.0319 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.2000 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -0.9139 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6082 -0.1034 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 0.8904 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 0.0348 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -1.0614 0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9919 -0.4657 -0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0280 -0.8403 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7412 0.2447 1.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1420 0.0670 0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2409 0.6170 1.7153 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3990 -0.3826 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7726 1.8560 1.1626 N 0 3 0 0 0 4 0 0 0 0 0 0
-11.7197 2.8845 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3277 1.9305 -0.0847 O 0 5 0 0 0 1 0 0 0 0 0 0
-10.8087 0.8612 3.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8563 0.6299 4.0834 N 0 0 2 0 0 0 0 0 0 0 0 0
-12.8966 1.4914 3.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6132 2.0753 4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7497 3.0187 4.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2491 1.7622 6.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6052 0.0387 3.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8869 -1.4226 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5263 0.2455 2.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3838 -1.0866 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1830 -2.3752 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -0.6152 -2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 0.5613 -2.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6472 1.3944 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 2.4888 -4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 3.4052 -5.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 3.1770 -5.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 2.8111 -3.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6671 3.4601 -3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.6163 -2.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8378 0.4321 -2.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1851 0.5139 -4.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 0.3432 -3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 0.8954 -4.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -0.6910 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -1.1771 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.0816 -2.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.8159 -0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9074 -3.0695 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -0.9545 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 -1.8262 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -1.8959 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 -2.3539 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4778 -3.6121 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 -1.2941 -2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3113 -1.4870 -3.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 1.9228 -0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2432 2.5086 -0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4379 3.4118 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1558 0.3210 0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6496 0.4048 0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2136 -0.0758 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0839 2.5085 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5299 3.2728 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8301 1.5531 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7495 2.0467 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4196 2.3239 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 4.5040 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8303 4.1905 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1603 4.7806 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 1.3898 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8093 1.4021 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8452 -0.0975 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2582 -0.7321 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6381 -1.5346 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8720 -1.8682 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1429 1.5344 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 0.7795 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 0.8971 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 0.8110 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -1.5363 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -2.2263 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 -3.6800 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -1.7465 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -3.4462 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -3.1122 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -4.6195 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -4.7463 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -2.7437 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 -4.6014 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 -5.3279 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 -3.9788 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 -2.8844 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -1.2983 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 0.7529 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 1.1966 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -1.3237 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 1.8637 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 1.0746 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 0.4246 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3167 1.0537 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 -1.5387 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -1.9068 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 0.6265 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3212 1.1874 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3414 -1.0079 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2013 0.6048 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2806 0.0294 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7362 -0.6689 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1146 -1.2893 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4959 1.9264 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5045 0.7406 5.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6664 2.7077 5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3956 4.0236 4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9132 3.1199 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3174 0.4132 4.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7955 -1.6153 4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0333 -1.8605 4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9119 -1.9822 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2031 -2.1838 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6120 -3.1252 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3005 -2.7113 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4955 -1.1316 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 1.2815 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3969 1.1892 -4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 4.2908 -5.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 3.5781 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 2.9800 -4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8737 4.5379 -3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 3.2895 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5910 1.7630 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 1.6615 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -1.3693 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -3.1603 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -4.0176 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -3.3455 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.6851 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 -4.3452 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 -4.0462 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -3.4358 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -1.3743 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 -2.3291 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6553 1.5704 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 2.8122 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2468 3.0268 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6245 4.2975 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8361 0.0982 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9020 -0.6135 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0467 -0.2495 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3952 -1.0518 -0.1602 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 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
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 6 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
43 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
34 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 6 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 6 0 0 0
67 72 1 0 0 0 0
72 73 2 0 0 0 0
17 74 1 0 0 0 0
74 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
13 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
7 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 3 1 0 0 0 0
80 9 1 0 0 0 0
77 15 1 0 0 0 0
26 19 1 0 0 0 0
70 29 1 0 0 0 0
70 25 1 0 0 0 0
51 36 1 0 0 0 0
63 55 1 0 0 0 0
72 63 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 1 0 0 0
4 89 1 6 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
7 93 1 6 0 0 0
9 94 1 6 0 0 0
10 95 1 1 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
13 99 1 6 0 0 0
15100 1 6 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 6 0 0 0
19104 1 6 0 0 0
20105 1 6 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 1 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 6 0 0 0
26116 1 1 0 0 0
27117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 1 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 6 0 0 0
36127 1 6 0 0 0
37128 1 0 0 0 0
37129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
47137 1 0 0 0 0
49138 1 1 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 1 0 0 0
56147 1 0 0 0 0
58148 1 0 0 0 0
60149 1 1 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
69155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
75159 1 1 0 0 0
76160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
77163 1 6 0 0 0
78164 1 0 0 0 0
79165 1 0 0 0 0
79166 1 0 0 0 0
80167 1 6 0 0 0
81168 1 0 0 0 0
82169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 1 0 0 0
84172 1 0 0 0 0
M CHG 2 40 1 42 -1
M END
3D MOL for NP0012183 (Lobophorin H)
RDKit 3D
172180 0 0 0 0 0 0 0 0999 V2000
16.9779 2.3650 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4687 1.9693 1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 1.8100 1.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3271 2.7327 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8197 4.1638 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9869 2.7010 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4343 1.4600 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0999 1.4202 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2527 1.3776 -0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4240 0.1037 -0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3595 -1.0504 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 0.2380 -1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 0.9635 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4718 0.1384 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 0.0522 -1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0278 0.3142 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 -1.0298 -0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4968 -1.0694 0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 -1.8670 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5858 -3.1566 0.8229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9852 -2.8113 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -4.0667 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -3.3090 1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9037 -4.2942 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -2.3825 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1094 -1.3347 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3631 -0.0319 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.2000 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -0.9139 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6082 -0.1034 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 0.8904 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 0.0348 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -1.0614 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9919 -0.4657 -0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0280 -0.8403 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7412 0.2447 1.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1420 0.0670 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2409 0.6170 1.7153 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3990 -0.3826 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7726 1.8560 1.1626 N 0 0 0 0 0 4 0 0 0 0 0 0
-11.7197 2.8845 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3277 1.9305 -0.0847 O 0 0 0 0 0 1 0 0 0 0 0 0
-10.8087 0.8612 3.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8563 0.6299 4.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.8966 1.4914 3.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6132 2.0753 4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7497 3.0187 4.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2491 1.7622 6.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6052 0.0387 3.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8869 -1.4226 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5263 0.2455 2.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3838 -1.0866 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1830 -2.3752 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -0.6152 -2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 0.5613 -2.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6472 1.3944 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 2.4888 -4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 3.4052 -5.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 3.1770 -5.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 2.8111 -3.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6671 3.4601 -3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.6163 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 0.4321 -2.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1851 0.5139 -4.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 0.3432 -3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 0.8954 -4.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -0.6910 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -1.1771 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.0816 -2.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.8159 -0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9074 -3.0695 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -0.9545 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 -1.8262 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -1.8959 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 -2.3539 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4778 -3.6121 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 -1.2941 -2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3113 -1.4870 -3.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 1.9228 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2432 2.5086 -0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4379 3.4118 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1558 0.3210 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6496 0.4048 0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2136 -0.0758 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0839 2.5085 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5299 3.2728 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8301 1.5531 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7495 2.0467 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4196 2.3239 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 4.5040 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8303 4.1905 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1603 4.7806 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 1.3898 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8093 1.4021 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8452 -0.0975 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2582 -0.7321 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6381 -1.5346 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8720 -1.8682 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1429 1.5344 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 0.7795 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 0.8971 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 0.8110 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -1.5363 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -2.2263 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 -3.6800 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -1.7465 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -3.4462 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -3.1122 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -4.6195 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -4.7463 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -2.7437 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 -4.6014 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 -5.3279 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 -3.9788 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 -2.8844 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -1.2983 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 0.7529 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 1.1966 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -1.3237 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 1.8637 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 1.0746 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 0.4246 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3167 1.0537 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 -1.5387 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -1.9068 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 0.6265 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3212 1.1874 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3414 -1.0079 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2013 0.6048 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2806 0.0294 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7362 -0.6689 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1146 -1.2893 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4959 1.9264 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5045 0.7406 5.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6664 2.7077 5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3956 4.0236 4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9132 3.1199 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3174 0.4132 4.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7955 -1.6153 4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0333 -1.8605 4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9119 -1.9822 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2031 -2.1838 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6120 -3.1252 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3005 -2.7113 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4955 -1.1316 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 1.2815 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3969 1.1892 -4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 4.2908 -5.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 3.5781 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 2.9800 -4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8737 4.5379 -3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 3.2895 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5910 1.7630 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 1.6615 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -1.3693 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -3.1603 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -4.0176 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -3.3455 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.6851 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 -4.3452 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 -4.0462 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -3.4358 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -1.3743 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 -2.3291 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6553 1.5704 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 2.8122 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2468 3.0268 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6245 4.2975 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8361 0.0982 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9020 -0.6135 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0467 -0.2495 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3952 -1.0518 -0.1602 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 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 6
40 41 2 0
40 42 1 0
38 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
43 49 1 0
49 50 1 0
49 51 1 0
34 52 1 0
52 53 1 0
52 54 2 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 6
64 65 1 0
65 66 2 0
65 67 1 0
67 68 2 0
68 69 1 0
68 70 1 0
70 71 1 6
67 72 1 0
72 73 2 0
17 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
13 79 1 0
79 80 1 0
80 81 1 0
7 82 1 0
82 83 1 0
83 84 1 0
83 3 1 0
80 9 1 0
77 15 1 0
26 19 1 0
70 29 1 0
70 25 1 0
51 36 1 0
63 55 1 0
72 63 1 0
1 85 1 0
1 86 1 0
1 87 1 0
3 88 1 1
4 89 1 6
5 90 1 0
5 91 1 0
5 92 1 0
7 93 1 6
9 94 1 6
10 95 1 1
11 96 1 0
11 97 1 0
11 98 1 0
13 99 1 6
15100 1 6
16101 1 0
16102 1 0
17103 1 6
19104 1 6
20105 1 6
21106 1 0
21107 1 0
21108 1 0
22109 1 0
22110 1 0
23111 1 1
24112 1 0
24113 1 0
24114 1 0
25115 1 6
26116 1 1
27117 1 0
28118 1 0
29119 1 1
31120 1 0
31121 1 0
31122 1 0
32123 1 0
33124 1 0
33125 1 0
34126 1 6
36127 1 6
37128 1 0
37129 1 0
39130 1 0
39131 1 0
39132 1 0
43133 1 6
44134 1 0
47135 1 0
47136 1 0
47137 1 0
49138 1 1
50139 1 0
50140 1 0
50141 1 0
53142 1 0
53143 1 0
53144 1 0
54145 1 0
55146 1 1
56147 1 0
58148 1 0
60149 1 1
61150 1 0
61151 1 0
61152 1 0
62153 1 0
62154 1 0
69155 1 0
71156 1 0
71157 1 0
71158 1 0
75159 1 1
76160 1 0
76161 1 0
76162 1 0
77163 1 6
78164 1 0
79165 1 0
79166 1 0
80167 1 6
81168 1 0
82169 1 0
82170 1 0
83171 1 1
84172 1 0
M CHG 2 40 1 42 -1
M END
3D SDF for NP0012183 (Lobophorin H)
Mrv1652307012121583D
172180 0 0 0 0 999 V2000
16.9779 2.3650 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4687 1.9693 1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 1.8100 1.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3271 2.7327 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8197 4.1638 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9869 2.7010 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4343 1.4600 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0999 1.4202 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2527 1.3776 -0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4240 0.1037 -0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3595 -1.0504 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 0.2380 -1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 0.9635 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4718 0.1384 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 0.0522 -1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0278 0.3142 -0.9272 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4899 -1.0298 -0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4968 -1.0694 0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 -1.8670 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5858 -3.1566 0.8229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9852 -2.8113 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -4.0667 0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9122 -3.3090 1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9037 -4.2942 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -2.3825 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1094 -1.3347 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3631 -0.0319 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.2000 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -0.9139 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6082 -0.1034 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 0.8904 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 0.0348 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -1.0614 0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9919 -0.4657 -0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0280 -0.8403 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7412 0.2447 1.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1420 0.0670 0.8889 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2409 0.6170 1.7153 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3990 -0.3826 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7726 1.8560 1.1626 N 0 3 0 0 0 4 0 0 0 0 0 0
-11.7197 2.8845 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3277 1.9305 -0.0847 O 0 5 0 0 0 1 0 0 0 0 0 0
-10.8087 0.8612 3.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8563 0.6299 4.0834 N 0 0 2 0 0 0 0 0 0 0 0 0
-12.8966 1.4914 3.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6132 2.0753 4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7497 3.0187 4.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2491 1.7622 6.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6052 0.0387 3.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8869 -1.4226 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5263 0.2455 2.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3838 -1.0866 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1830 -2.3752 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -0.6152 -2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 0.5613 -2.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6472 1.3944 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 2.4888 -4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 3.4052 -5.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 3.1770 -5.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 2.8111 -3.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6671 3.4601 -3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.6163 -2.2307 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8378 0.4321 -2.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1851 0.5139 -4.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 0.3432 -3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 0.8954 -4.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -0.6910 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -1.1771 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.0816 -2.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.8159 -0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9074 -3.0695 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -0.9545 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 -1.8262 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -1.8959 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 -2.3539 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4778 -3.6121 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 -1.2941 -2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3113 -1.4870 -3.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 1.9228 -0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2432 2.5086 -0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4379 3.4118 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1558 0.3210 0.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6496 0.4048 0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2136 -0.0758 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0839 2.5085 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5299 3.2728 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8301 1.5531 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7495 2.0467 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4196 2.3239 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 4.5040 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8303 4.1905 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1603 4.7806 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 1.3898 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8093 1.4021 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8452 -0.0975 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2582 -0.7321 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6381 -1.5346 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8720 -1.8682 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1429 1.5344 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 0.7795 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 0.8971 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 0.8110 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -1.5363 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -2.2263 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 -3.6800 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -1.7465 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -3.4462 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -3.1122 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -4.6195 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -4.7463 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -2.7437 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 -4.6014 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 -5.3279 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 -3.9788 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 -2.8844 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -1.2983 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 0.7529 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 1.1966 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -1.3237 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 1.8637 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 1.0746 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 0.4246 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3167 1.0537 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 -1.5387 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -1.9068 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 0.6265 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3212 1.1874 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3414 -1.0079 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2013 0.6048 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2806 0.0294 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7362 -0.6689 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1146 -1.2893 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4959 1.9264 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5045 0.7406 5.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6664 2.7077 5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3956 4.0236 4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9132 3.1199 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3174 0.4132 4.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7955 -1.6153 4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0333 -1.8605 4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9119 -1.9822 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2031 -2.1838 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6120 -3.1252 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3005 -2.7113 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4955 -1.1316 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 1.2815 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3969 1.1892 -4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 4.2908 -5.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 3.5781 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 2.9800 -4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8737 4.5379 -3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 3.2895 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5910 1.7630 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 1.6615 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -1.3693 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -3.1603 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -4.0176 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -3.3455 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.6851 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 -4.3452 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 -4.0462 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -3.4358 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -1.3743 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 -2.3291 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6553 1.5704 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 2.8122 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2468 3.0268 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6245 4.2975 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8361 0.0982 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9020 -0.6135 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0467 -0.2495 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3952 -1.0518 -0.1602 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 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
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 6 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
43 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
34 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 6 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 6 0 0 0
67 72 1 0 0 0 0
72 73 2 0 0 0 0
17 74 1 0 0 0 0
74 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
13 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
7 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 3 1 0 0 0 0
80 9 1 0 0 0 0
77 15 1 0 0 0 0
26 19 1 0 0 0 0
70 29 1 0 0 0 0
70 25 1 0 0 0 0
51 36 1 0 0 0 0
63 55 1 0 0 0 0
72 63 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 1 0 0 0
4 89 1 6 0 0 0
5 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
7 93 1 6 0 0 0
9 94 1 6 0 0 0
10 95 1 1 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
13 99 1 6 0 0 0
15100 1 6 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 6 0 0 0
19104 1 6 0 0 0
20105 1 6 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 1 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 6 0 0 0
26116 1 1 0 0 0
27117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 1 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 0 0 0 0
33125 1 0 0 0 0
34126 1 6 0 0 0
36127 1 6 0 0 0
37128 1 0 0 0 0
37129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
39132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
47137 1 0 0 0 0
49138 1 1 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
53142 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
54145 1 0 0 0 0
55146 1 1 0 0 0
56147 1 0 0 0 0
58148 1 0 0 0 0
60149 1 1 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
61152 1 0 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
69155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
75159 1 1 0 0 0
76160 1 0 0 0 0
76161 1 0 0 0 0
76162 1 0 0 0 0
77163 1 6 0 0 0
78164 1 0 0 0 0
79165 1 0 0 0 0
79166 1 0 0 0 0
80167 1 6 0 0 0
81168 1 0 0 0 0
82169 1 0 0 0 0
82170 1 0 0 0 0
83171 1 1 0 0 0
84172 1 0 0 0 0
M CHG 2 40 1 42 -1
M END
> <DATABASE_ID>
NP0012183
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C(C([H])=O)=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])OC(=O)C([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([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])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H88N2O21/c1-27-14-17-43(79-48-25-59(11,63(72)73)55(35(9)78-48)62-84-36(10)65)28(2)19-38-20-37(26-64)31(5)24-61(38)57(70)49(58(71)83-61)56(69)60(12)40(27)16-15-39-50(60)29(3)18-30(4)52(39)81-47-23-44(51(68)32(6)75-47)80-45-22-42(67)54(34(8)77-45)82-46-21-41(66)53(74-13)33(7)76-46/h14-16,19-20,26,29-35,38-48,50-55,62,66-69H,17-18,21-25H2,1-13H3/b27-14-,28-19-,56-49-/t29-,30-,31+,32-,33-,34-,35+,38+,39-,40-,41+,42+,43-,44+,45-,46+,47-,48-,50+,51-,52-,53-,54-,55-,59-,60+,61-/m0/s1
> <INCHI_KEY>
UUTSUDGQGZAXEW-BBDRJNRPSA-N
> <FORMULA>
C61H88N2O21
> <MOLECULAR_WEIGHT>
1185.368
> <EXACT_MASS>
1184.587957862
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
129.0738184955842
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,6R)-3-[(acetyloxy)amino]-6-{[(1S,3R,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
5.839173991712784
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.074261478148934
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.563478321388024
> <JCHEM_PKA_STRONGEST_BASIC>
2.7246601726175355
> <JCHEM_POLAR_SURFACE_AREA>
305.9
> <JCHEM_REFRACTIVITY>
309.4855999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.52e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,6R)-3-[(acetyloxy)amino]-6-{[(1S,3R,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012183 (Lobophorin H)
RDKit 3D
172180 0 0 0 0 0 0 0 0999 V2000
16.9779 2.3650 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4687 1.9693 1.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0890 1.8100 1.2410 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3271 2.7327 0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8197 4.1638 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9869 2.7010 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4343 1.4600 0.3643 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0999 1.4202 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2527 1.3776 -0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4240 0.1037 -0.5052 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3595 -1.0504 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6438 0.2380 -1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4688 0.9635 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4718 0.1384 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 0.0522 -1.6593 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0278 0.3142 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 -1.0298 -0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4968 -1.0694 0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 -1.8670 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5858 -3.1566 0.8229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9852 -2.8113 2.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4270 -4.0667 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -3.3090 1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9037 -4.2942 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -2.3825 -0.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1094 -1.3347 0.3330 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3631 -0.0319 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.2000 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6731 -0.9139 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6082 -0.1034 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 0.8904 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8995 0.0348 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -1.0614 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9919 -0.4657 -0.0467 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0280 -0.8403 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7412 0.2447 1.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1420 0.0670 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2409 0.6170 1.7153 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3990 -0.3826 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7726 1.8560 1.1626 N 0 0 0 0 0 4 0 0 0 0 0 0
-11.7197 2.8845 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3277 1.9305 -0.0847 O 0 0 0 0 0 1 0 0 0 0 0 0
-10.8087 0.8612 3.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.8563 0.6299 4.0834 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.8966 1.4914 3.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6132 2.0753 4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7497 3.0187 4.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2491 1.7622 6.0442 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6052 0.0387 3.5126 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8869 -1.4226 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5263 0.2455 2.7045 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3838 -1.0866 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1830 -2.3752 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1052 -0.6152 -2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3017 0.5613 -2.7668 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6472 1.3944 -3.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8494 2.4888 -4.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0640 3.4052 -5.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9451 3.1770 -5.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 2.8111 -3.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6671 3.4601 -3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.6163 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8378 0.4321 -2.8527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1851 0.5139 -4.1634 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8165 0.3432 -3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 0.8954 -4.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9244 -0.6910 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 -1.1771 -1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 -1.0816 -2.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.8159 -0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9074 -3.0695 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -0.9545 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2233 -1.8262 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5621 -1.8959 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2008 -2.3539 -1.3370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4778 -3.6121 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 -1.2941 -2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3113 -1.4870 -3.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 1.9228 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2432 2.5086 -0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4379 3.4118 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1558 0.3210 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6496 0.4048 0.9695 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2136 -0.0758 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0839 2.5085 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5299 3.2728 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8301 1.5531 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7495 2.0467 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4196 2.3239 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9413 4.5040 1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8303 4.1905 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1603 4.7806 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5403 1.3898 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8093 1.4021 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8452 -0.0975 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2582 -0.7321 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6381 -1.5346 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8720 -1.8682 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1429 1.5344 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 0.7795 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1622 0.8971 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 0.8110 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 -1.5363 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 -2.2263 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 -3.6800 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 -1.7465 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -3.4462 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 -3.1122 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 -4.6195 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -4.7463 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 -2.7437 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 -4.6014 2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 -5.3279 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9737 -3.9788 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5051 -2.8844 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -1.2983 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 0.7529 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 1.1966 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1751 -1.3237 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 1.8637 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 1.0746 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 0.4246 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3167 1.0537 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 -1.5387 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4822 -1.9068 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0068 0.6265 -0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3212 1.1874 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3414 -1.0079 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2013 0.6048 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2806 0.0294 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7362 -0.6689 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1146 -1.2893 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4959 1.9264 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5045 0.7406 5.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6664 2.7077 5.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3956 4.0236 4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9132 3.1199 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3174 0.4132 4.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7955 -1.6153 4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0333 -1.8605 4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9119 -1.9822 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2031 -2.1838 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6120 -3.1252 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3005 -2.7113 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4955 -1.1316 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 1.2815 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3969 1.1892 -4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4649 4.2908 -5.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 3.5781 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 2.9800 -4.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8737 4.5379 -3.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 3.2895 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5910 1.7630 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1452 1.6615 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4049 -1.3693 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 -3.1603 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2787 -4.0176 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 -3.3455 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2504 -2.6851 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 -4.3452 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 -4.0462 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -3.4358 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 -1.3743 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 -2.3291 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6553 1.5704 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1607 2.8122 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2468 3.0268 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6245 4.2975 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8361 0.0982 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9020 -0.6135 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0467 -0.2495 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3952 -1.0518 -0.1602 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 1 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 6
40 41 2 0
40 42 1 0
38 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
43 49 1 0
49 50 1 0
49 51 1 0
34 52 1 0
52 53 1 0
52 54 2 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 6
64 65 1 0
65 66 2 0
65 67 1 0
67 68 2 0
68 69 1 0
68 70 1 0
70 71 1 6
67 72 1 0
72 73 2 0
17 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
13 79 1 0
79 80 1 0
80 81 1 0
7 82 1 0
82 83 1 0
83 84 1 0
83 3 1 0
80 9 1 0
77 15 1 0
26 19 1 0
70 29 1 0
70 25 1 0
51 36 1 0
63 55 1 0
72 63 1 0
1 85 1 0
1 86 1 0
1 87 1 0
3 88 1 1
4 89 1 6
5 90 1 0
5 91 1 0
5 92 1 0
7 93 1 6
9 94 1 6
10 95 1 1
11 96 1 0
11 97 1 0
11 98 1 0
13 99 1 6
15100 1 6
16101 1 0
16102 1 0
17103 1 6
19104 1 6
20105 1 6
21106 1 0
21107 1 0
21108 1 0
22109 1 0
22110 1 0
23111 1 1
24112 1 0
24113 1 0
24114 1 0
25115 1 6
26116 1 1
27117 1 0
28118 1 0
29119 1 1
31120 1 0
31121 1 0
31122 1 0
32123 1 0
33124 1 0
33125 1 0
34126 1 6
36127 1 6
37128 1 0
37129 1 0
39130 1 0
39131 1 0
39132 1 0
43133 1 6
44134 1 0
47135 1 0
47136 1 0
47137 1 0
49138 1 1
50139 1 0
50140 1 0
50141 1 0
53142 1 0
53143 1 0
53144 1 0
54145 1 0
55146 1 1
56147 1 0
58148 1 0
60149 1 1
61150 1 0
61151 1 0
61152 1 0
62153 1 0
62154 1 0
69155 1 0
71156 1 0
71157 1 0
71158 1 0
75159 1 1
76160 1 0
76161 1 0
76162 1 0
77163 1 6
78164 1 0
79165 1 0
79166 1 0
80167 1 6
81168 1 0
82169 1 0
82170 1 0
83171 1 1
84172 1 0
M CHG 2 40 1 42 -1
M END
PDB for NP0012183 (Lobophorin H)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 16.978 2.365 2.336 0.00 0.00 C+0 HETATM 2 O UNK 0 16.469 1.969 1.095 0.00 0.00 O+0 HETATM 3 C UNK 0 15.089 1.810 1.241 0.00 0.00 C+0 HETATM 4 C UNK 0 14.327 2.733 0.310 0.00 0.00 C+0 HETATM 5 C UNK 0 14.820 4.164 0.400 0.00 0.00 C+0 HETATM 6 O UNK 0 12.987 2.701 0.714 0.00 0.00 O+0 HETATM 7 C UNK 0 12.434 1.460 0.364 0.00 0.00 C+0 HETATM 8 O UNK 0 11.100 1.420 0.665 0.00 0.00 O+0 HETATM 9 C UNK 0 10.253 1.378 -0.410 0.00 0.00 C+0 HETATM 10 C UNK 0 9.424 0.104 -0.505 0.00 0.00 C+0 HETATM 11 C UNK 0 10.360 -1.050 -0.760 0.00 0.00 C+0 HETATM 12 O UNK 0 8.644 0.238 -1.668 0.00 0.00 O+0 HETATM 13 C UNK 0 7.469 0.964 -1.360 0.00 0.00 C+0 HETATM 14 O UNK 0 6.472 0.138 -0.942 0.00 0.00 O+0 HETATM 15 C UNK 0 5.325 0.052 -1.659 0.00 0.00 C+0 HETATM 16 C UNK 0 4.028 0.314 -0.927 0.00 0.00 C+0 HETATM 17 C UNK 0 3.490 -1.030 -0.542 0.00 0.00 C+0 HETATM 18 O UNK 0 2.497 -1.069 0.398 0.00 0.00 O+0 HETATM 19 C UNK 0 1.407 -1.867 -0.039 0.00 0.00 C+0 HETATM 20 C UNK 0 1.586 -3.157 0.823 0.00 0.00 C+0 HETATM 21 C UNK 0 1.985 -2.811 2.224 0.00 0.00 C+0 HETATM 22 C UNK 0 0.427 -4.067 0.811 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.912 -3.309 1.018 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.904 -4.294 1.364 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.905 -2.382 -0.111 0.00 0.00 C+0 HETATM 26 C UNK 0 0.109 -1.335 0.333 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.363 -0.032 0.012 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.649 0.200 0.048 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.673 -0.914 0.432 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.608 -0.103 1.057 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.049 0.890 2.130 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.899 0.035 0.952 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.729 -1.061 0.626 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.992 -0.466 -0.047 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.028 -0.840 0.847 0.00 0.00 O+0 HETATM 36 C UNK 0 -8.741 0.245 1.355 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.142 0.067 0.889 0.00 0.00 C+0 HETATM 38 C UNK 0 -11.241 0.617 1.715 0.00 0.00 C+0 HETATM 39 C UNK 0 -12.399 -0.383 1.649 0.00 0.00 C+0 HETATM 40 N UNK 0 -11.773 1.856 1.163 0.00 0.00 N+1 HETATM 41 O UNK 0 -11.720 2.885 1.852 0.00 0.00 O+0 HETATM 42 O UNK 0 -12.328 1.931 -0.085 0.00 0.00 O-1 HETATM 43 C UNK 0 -10.809 0.861 3.118 0.00 0.00 C+0 HETATM 44 N UNK 0 -11.856 0.630 4.083 0.00 0.00 N+0 HETATM 45 O UNK 0 -12.897 1.491 3.822 0.00 0.00 O+0 HETATM 46 C UNK 0 -13.613 2.075 4.858 0.00 0.00 C+0 HETATM 47 C UNK 0 -14.750 3.019 4.648 0.00 0.00 C+0 HETATM 48 O UNK 0 -13.249 1.762 6.044 0.00 0.00 O+0 HETATM 49 C UNK 0 -9.605 0.039 3.513 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.887 -1.423 3.657 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.526 0.246 2.704 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.384 -1.087 -1.309 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.183 -2.375 -1.317 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.105 -0.615 -2.533 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.302 0.561 -2.767 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.647 1.394 -3.953 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.849 2.489 -4.002 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.064 3.405 -5.111 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.945 3.177 -5.966 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.813 2.811 -3.023 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.667 3.460 -3.772 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.257 1.616 -2.231 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.838 0.432 -2.853 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.185 0.514 -4.163 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.817 0.343 -3.760 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.776 0.895 -4.193 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.924 -0.691 -2.666 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.952 -1.177 -1.933 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.686 -1.082 -2.457 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.253 -1.816 -0.564 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.907 -3.070 -1.034 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.322 -0.955 -2.634 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.223 -1.826 -2.513 0.00 0.00 O+0 HETATM 74 O UNK 0 4.562 -1.896 -0.178 0.00 0.00 O+0 HETATM 75 C UNK 0 5.201 -2.354 -1.337 0.00 0.00 C+0 HETATM 76 C UNK 0 4.478 -3.612 -1.781 0.00 0.00 C+0 HETATM 77 C UNK 0 5.236 -1.294 -2.400 0.00 0.00 C+0 HETATM 78 O UNK 0 6.311 -1.487 -3.232 0.00 0.00 O+0 HETATM 79 C UNK 0 7.859 1.923 -0.282 0.00 0.00 C+0 HETATM 80 C UNK 0 9.243 2.509 -0.456 0.00 0.00 C+0 HETATM 81 O UNK 0 9.438 3.412 0.580 0.00 0.00 O+0 HETATM 82 C UNK 0 13.156 0.321 0.984 0.00 0.00 C+0 HETATM 83 C UNK 0 14.650 0.405 0.970 0.00 0.00 C+0 HETATM 84 O UNK 0 15.214 -0.076 -0.214 0.00 0.00 O+0 HETATM 85 H UNK 0 18.084 2.509 2.280 0.00 0.00 H+0 HETATM 86 H UNK 0 16.530 3.273 2.741 0.00 0.00 H+0 HETATM 87 H UNK 0 16.830 1.553 3.102 0.00 0.00 H+0 HETATM 88 H UNK 0 14.749 2.047 2.280 0.00 0.00 H+0 HETATM 89 H UNK 0 14.420 2.324 -0.713 0.00 0.00 H+0 HETATM 90 H UNK 0 14.941 4.504 1.428 0.00 0.00 H+0 HETATM 91 H UNK 0 15.830 4.191 -0.088 0.00 0.00 H+0 HETATM 92 H UNK 0 14.160 4.781 -0.238 0.00 0.00 H+0 HETATM 93 H UNK 0 12.540 1.390 -0.757 0.00 0.00 H+0 HETATM 94 H UNK 0 10.809 1.402 -1.393 0.00 0.00 H+0 HETATM 95 H UNK 0 8.845 -0.098 0.391 0.00 0.00 H+0 HETATM 96 H UNK 0 11.258 -0.732 -1.348 0.00 0.00 H+0 HETATM 97 H UNK 0 10.638 -1.535 0.213 0.00 0.00 H+0 HETATM 98 H UNK 0 9.872 -1.868 -1.350 0.00 0.00 H+0 HETATM 99 H UNK 0 7.143 1.534 -2.250 0.00 0.00 H+0 HETATM 100 H UNK 0 5.378 0.780 -2.487 0.00 0.00 H+0 HETATM 101 H UNK 0 4.162 0.897 0.002 0.00 0.00 H+0 HETATM 102 H UNK 0 3.317 0.811 -1.617 0.00 0.00 H+0 HETATM 103 H UNK 0 3.088 -1.536 -1.455 0.00 0.00 H+0 HETATM 104 H UNK 0 1.568 -2.226 -1.060 0.00 0.00 H+0 HETATM 105 H UNK 0 2.453 -3.680 0.364 0.00 0.00 H+0 HETATM 106 H UNK 0 2.150 -1.746 2.401 0.00 0.00 H+0 HETATM 107 H UNK 0 2.852 -3.446 2.556 0.00 0.00 H+0 HETATM 108 H UNK 0 1.139 -3.112 2.902 0.00 0.00 H+0 HETATM 109 H UNK 0 0.284 -4.620 -0.139 0.00 0.00 H+0 HETATM 110 H UNK 0 0.502 -4.746 1.671 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.688 -2.744 1.988 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.725 -4.601 2.456 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.800 -5.328 0.900 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.974 -3.979 1.430 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.505 -2.884 -1.046 0.00 0.00 H+0 HETATM 116 H UNK 0 0.142 -1.298 1.491 0.00 0.00 H+0 HETATM 117 H UNK 0 0.353 0.753 -0.261 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.967 1.197 -0.207 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.175 -1.324 1.406 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.529 1.864 2.018 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.965 1.075 1.902 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.081 0.425 3.113 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.317 1.054 1.129 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.041 -1.539 1.636 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.482 -1.907 0.069 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.007 0.627 -0.048 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.321 1.187 0.941 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.341 -1.008 0.573 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.201 0.605 -0.111 0.00 0.00 H+0 HETATM 130 H UNK 0 -13.281 0.029 1.121 0.00 0.00 H+0 HETATM 131 H UNK 0 -12.736 -0.669 2.671 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.115 -1.289 1.071 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.496 1.926 3.198 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.505 0.741 5.059 0.00 0.00 H+0 HETATM 135 H UNK 0 -15.666 2.708 5.191 0.00 0.00 H+0 HETATM 136 H UNK 0 -14.396 4.024 4.987 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.913 3.120 3.556 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.317 0.413 4.544 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.796 -1.615 4.290 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.033 -1.861 4.255 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.912 -1.982 2.716 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.203 -2.184 -1.705 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.612 -3.125 -1.857 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.300 -2.711 -0.265 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.495 -1.132 -3.434 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.545 1.282 -1.910 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.397 1.189 -4.669 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.465 4.291 -5.208 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.235 3.578 -2.317 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.601 2.980 -4.789 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.874 4.538 -3.971 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.719 3.289 -3.267 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.591 1.763 -1.190 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.145 1.662 -2.240 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.405 -1.369 -3.386 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.001 -3.160 -2.170 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.279 -4.018 -0.969 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.866 -3.345 -0.651 0.00 0.00 H+0 HETATM 159 H UNK 0 6.250 -2.685 -1.075 0.00 0.00 H+0 HETATM 160 H UNK 0 4.595 -4.345 -0.939 0.00 0.00 H+0 HETATM 161 H UNK 0 5.086 -4.046 -2.620 0.00 0.00 H+0 HETATM 162 H UNK 0 3.433 -3.436 -2.063 0.00 0.00 H+0 HETATM 163 H UNK 0 4.324 -1.374 -3.013 0.00 0.00 H+0 HETATM 164 H UNK 0 6.745 -2.329 -3.015 0.00 0.00 H+0 HETATM 165 H UNK 0 7.655 1.570 0.752 0.00 0.00 H+0 HETATM 166 H UNK 0 7.161 2.812 -0.396 0.00 0.00 H+0 HETATM 167 H UNK 0 9.247 3.027 -1.435 0.00 0.00 H+0 HETATM 168 H UNK 0 9.624 4.298 0.178 0.00 0.00 H+0 HETATM 169 H UNK 0 12.836 0.098 2.021 0.00 0.00 H+0 HETATM 170 H UNK 0 12.902 -0.614 0.398 0.00 0.00 H+0 HETATM 171 H UNK 0 15.047 -0.250 1.778 0.00 0.00 H+0 HETATM 172 H UNK 0 15.395 -1.052 -0.160 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 CONECT 3 2 4 83 88 CONECT 4 3 5 6 89 CONECT 5 4 90 91 92 CONECT 6 4 7 CONECT 7 6 8 82 93 CONECT 8 7 9 CONECT 9 8 10 80 94 CONECT 10 9 11 12 95 CONECT 11 10 96 97 98 CONECT 12 10 13 CONECT 13 12 14 79 99 CONECT 14 13 15 CONECT 15 14 16 77 100 CONECT 16 15 17 101 102 CONECT 17 16 18 74 103 CONECT 18 17 19 CONECT 19 18 20 26 104 CONECT 20 19 21 22 105 CONECT 21 20 106 107 108 CONECT 22 20 23 109 110 CONECT 23 22 24 25 111 CONECT 24 23 112 113 114 CONECT 25 23 26 70 115 CONECT 26 25 27 19 116 CONECT 27 26 28 117 CONECT 28 27 29 118 CONECT 29 28 30 70 119 CONECT 30 29 31 32 CONECT 31 30 120 121 122 CONECT 32 30 33 123 CONECT 33 32 34 124 125 CONECT 34 33 35 52 126 CONECT 35 34 36 CONECT 36 35 37 51 127 CONECT 37 36 38 128 129 CONECT 38 37 39 40 43 CONECT 39 38 130 131 132 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 38 44 49 133 CONECT 44 43 45 134 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 135 136 137 CONECT 48 46 CONECT 49 43 50 51 138 CONECT 50 49 139 140 141 CONECT 51 49 36 CONECT 52 34 53 54 CONECT 53 52 142 143 144 CONECT 54 52 55 145 CONECT 55 54 56 63 146 CONECT 56 55 57 147 CONECT 57 56 58 60 CONECT 58 57 59 148 CONECT 59 58 CONECT 60 57 61 62 149 CONECT 61 60 150 151 152 CONECT 62 60 63 153 154 CONECT 63 62 64 55 72 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 CONECT 68 67 69 70 CONECT 69 68 155 CONECT 70 68 71 29 25 CONECT 71 70 156 157 158 CONECT 72 67 73 63 CONECT 73 72 CONECT 74 17 75 CONECT 75 74 76 77 159 CONECT 76 75 160 161 162 CONECT 77 75 78 15 163 CONECT 78 77 164 CONECT 79 13 80 165 166 CONECT 80 79 81 9 167 CONECT 81 80 168 CONECT 82 7 83 169 170 CONECT 83 82 84 3 171 CONECT 84 83 172 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 5 CONECT 93 7 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 11 CONECT 99 13 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 17 CONECT 104 19 CONECT 105 20 CONECT 106 21 CONECT 107 21 CONECT 108 21 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 31 CONECT 121 31 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 33 CONECT 126 34 CONECT 127 36 CONECT 128 37 CONECT 129 37 CONECT 130 39 CONECT 131 39 CONECT 132 39 CONECT 133 43 CONECT 134 44 CONECT 135 47 CONECT 136 47 CONECT 137 47 CONECT 138 49 CONECT 139 50 CONECT 140 50 CONECT 141 50 CONECT 142 53 CONECT 143 53 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 56 CONECT 148 58 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 61 CONECT 153 62 CONECT 154 62 CONECT 155 69 CONECT 156 71 CONECT 157 71 CONECT 158 71 CONECT 159 75 CONECT 160 76 CONECT 161 76 CONECT 162 76 CONECT 163 77 CONECT 164 78 CONECT 165 79 CONECT 166 79 CONECT 167 80 CONECT 168 81 CONECT 169 82 CONECT 170 82 CONECT 171 83 CONECT 172 84 MASTER 0 0 0 0 0 0 0 0 172 0 360 0 END SMILES for NP0012183 (Lobophorin H)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C(C([H])=O)=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])OC(=O)C([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([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])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])[H] INCHI for NP0012183 (Lobophorin H)InChI=1S/C61H88N2O21/c1-27-14-17-43(79-48-25-59(11,63(72)73)55(35(9)78-48)62-84-36(10)65)28(2)19-38-20-37(26-64)31(5)24-61(38)57(70)49(58(71)83-61)56(69)60(12)40(27)16-15-39-50(60)29(3)18-30(4)52(39)81-47-23-44(51(68)32(6)75-47)80-45-22-42(67)54(34(8)77-45)82-46-21-41(66)53(74-13)33(7)76-46/h14-16,19-20,26,29-35,38-48,50-55,62,66-69H,17-18,21-25H2,1-13H3/b27-14-,28-19-,56-49-/t29-,30-,31+,32-,33-,34-,35+,38+,39-,40-,41+,42+,43-,44+,45-,46+,47-,48-,50+,51-,52-,53-,54-,55-,59-,60+,61-/m0/s1 3D Structure for NP0012183 (Lobophorin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H88N2O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1185.3680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1184.58796 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2R,3R,4S,6R)-3-[(acetyloxy)amino]-6-{[(1S,3R,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3R,4S,6R)-3-[(acetyloxy)amino]-6-{[(1S,3R,6R,7Z,9S,11Z,16S,17S,18S,20S,21R,22S)-4-formyl-23-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@H](O)C[C@@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3C[C@H](O[C@H]4[C@@H](C)C[C@H](C)[C@@H]5[C@@H]4C=C[C@H]4\C(C)=C/C[C@H](O[C@H]6C[C@@](C)([C@@H](NOC(C)=O)[C@@H](C)O6)[N+]([O-])=O)\C(C)=C/[C@@H]6C=C(C=O)[C@H](C)C[C@]66OC(=O)\C(C6=O)=C(O)\[C@@]54C)O[C@@H](C)[C@@H]3O)O[C@H]2C)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H88N2O21/c1-27-14-17-43(79-48-25-59(11,63(72)73)55(35(9)78-48)62-84-36(10)65)28(2)19-38-20-37(26-64)31(5)24-61(38)57(70)49(58(71)83-61)56(69)60(12)40(27)16-15-39-50(60)29(3)18-30(4)52(39)81-47-23-44(51(68)32(6)75-47)80-45-22-42(67)54(34(8)77-45)82-46-21-41(66)53(74-13)33(7)76-46/h14-16,19-20,26,29-35,38-48,50-55,62,66-69H,17-18,21-25H2,1-13H3/b27-14-,28-19-,56-49-/t29-,30-,31+,32-,33-,34-,35+,38+,39-,40-,41+,42+,43-,44+,45-,46+,47-,48-,50+,51-,52-,53-,54-,55-,59-,60+,61-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UUTSUDGQGZAXEW-BBDRJNRPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
